X-PLOR: V3.840 user: on: Alpha/OSF at: 17-Aug-96 18:01:14 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=40607.5446166992 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 18:01:14 created by user: COOR>ATOM 1 P GUA 1 13.912 3.781 -7.514 1.00 0.00 A COOR>ATOM 2 O1P GUA 1 12.584 4.792 -8.003 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 = 2.8398 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.7395 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.0263 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.2157 R.m.s. diff. between fitted set and comp. set for selected atoms = 1.7644 R.m.s. diff. between fitted set and comp. set for selected atoms = 1.9023 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.3446 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.0989 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.1218 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.9526 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.4215 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.0588 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.9612 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.2650 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.5292 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.0748 R.m.s. diff. between fitted set and comp. set for selected atoms = 1.7630 R.m.s. diff. between fitted set and comp. set for selected atoms = 1.9443 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.4427 R.m.s. diff. between fitted set and comp. set for selected atoms = 1.9452 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.8113 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 15340 intra-atom interactions NBONDS: found 15395 intra-atom interactions NBONDS: found 15496 intra-atom interactions NBONDS: found 15561 intra-atom interactions NBONDS: found 15665 intra-atom interactions NBONDS: found 15745 intra-atom interactions --------------- cycle= 10 ------ stepsize= 0.0002 ----------------------- | Etotal =115242.956 grad(E)=317.045 E(BOND)=13924.390 E(VDW )=13674.077 | | E(CDIH)=4406.718 E(NOE )=82615.035 E(PLAN)=622.735 | ------------------------------------------------------------------------------- NBONDS: found 15802 intra-atom interactions NBONDS: found 15800 intra-atom interactions NBONDS: found 15768 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0002 ----------------------- | Etotal =61320.085 grad(E)=163.404 E(BOND)=4675.234 E(VDW )=9929.706 | | E(CDIH)=2893.244 E(NOE )=43331.506 E(PLAN)=490.395 | ------------------------------------------------------------------------------- NBONDS: found 15703 intra-atom interactions NBONDS: found 15554 intra-atom interactions --------------- cycle= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =41921.384 grad(E)=126.903 E(BOND)=2470.282 E(VDW )=6763.668 | | E(CDIH)=2429.520 E(NOE )=29935.275 E(PLAN)=322.638 | ------------------------------------------------------------------------------- NBONDS: found 15453 intra-atom interactions NBONDS: found 15365 intra-atom interactions --------------- cycle= 40 ------ stepsize= 0.0002 ----------------------- | Etotal =32086.590 grad(E)=102.680 E(BOND)=1644.584 E(VDW )=5236.089 | | E(CDIH)=1957.769 E(NOE )=22973.222 E(PLAN)=274.926 | ------------------------------------------------------------------------------- NBONDS: found 15280 intra-atom interactions NBONDS: found 15201 intra-atom interactions --------------- cycle= 50 ------ stepsize= 0.0002 ----------------------- | Etotal =25693.864 grad(E)=85.680 E(BOND)=997.753 E(VDW )=3761.573 | | E(CDIH)=1879.861 E(NOE )=18814.316 E(PLAN)=240.362 | ------------------------------------------------------------------------------- NBONDS: found 15053 intra-atom interactions --------------- cycle= 60 ------ stepsize= 0.0002 ----------------------- | Etotal =21477.787 grad(E)=58.308 E(BOND)=758.801 E(VDW )=2524.677 | | E(CDIH)=1722.158 E(NOE )=16211.932 E(PLAN)=260.220 | ------------------------------------------------------------------------------- NBONDS: found 14850 intra-atom interactions --------------- cycle= 70 ------ stepsize= 0.0001 ----------------------- | Etotal =18696.052 grad(E)=57.536 E(BOND)=713.472 E(VDW )=1910.071 | | E(CDIH)=1584.427 E(NOE )=14188.308 E(PLAN)=299.774 | ------------------------------------------------------------------------------- NBONDS: found 14757 intra-atom interactions NBONDS: found 14428 intra-atom interactions NBONDS: found 14734 intra-atom interactions --------------- cycle= 80 ------ stepsize= 0.0001 ----------------------- | Etotal =16813.678 grad(E)=35.057 E(BOND)=518.811 E(VDW )=1620.292 | | E(CDIH)=1443.259 E(NOE )=12941.315 E(PLAN)=290.000 | ------------------------------------------------------------------------------- NBONDS: found 14610 intra-atom interactions --------------- cycle= 90 ------ stepsize= 0.0002 ----------------------- | Etotal =15362.045 grad(E)=40.086 E(BOND)=528.998 E(VDW )=1417.964 | | E(CDIH)=1427.283 E(NOE )=11725.968 E(PLAN)=261.832 | ------------------------------------------------------------------------------- NBONDS: found 14578 intra-atom interactions NBONDS: found 14496 intra-atom interactions --------------- cycle= 100 ------ stepsize= 0.0002 ----------------------- | Etotal =14113.886 grad(E)=40.914 E(BOND)=539.384 E(VDW )=1300.047 | | E(CDIH)=1296.568 E(NOE )=10741.037 E(PLAN)=236.850 | ------------------------------------------------------------------------------- NBONDS: found 14164 intra-atom interactions NBONDS: found 14379 intra-atom interactions --------------- cycle= 110 ------ stepsize= 0.0001 ----------------------- | Etotal =13249.335 grad(E)=28.284 E(BOND)=487.691 E(VDW )=1430.431 | | E(CDIH)=1257.006 E(NOE )=9856.144 E(PLAN)=218.063 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= 0.0002 ----------------------- | Etotal =12379.201 grad(E)=50.769 E(BOND)=362.847 E(VDW )=1369.178 | | E(CDIH)=1341.935 E(NOE )=9120.856 E(PLAN)=184.385 | ------------------------------------------------------------------------------- NBONDS: found 14042 intra-atom interactions NBONDS: found 14250 intra-atom interactions NBONDS: found 14059 intra-atom interactions NBONDS: found 14204 intra-atom interactions --------------- cycle= 130 ------ stepsize= 0.0001 ----------------------- | Etotal =11682.981 grad(E)=52.346 E(BOND)=383.641 E(VDW )=1223.566 | | E(CDIH)=1303.885 E(NOE )=8610.934 E(PLAN)=160.956 | ------------------------------------------------------------------------------- NBONDS: found 13966 intra-atom interactions NBONDS: found 14201 intra-atom interactions --------------- cycle= 140 ------ stepsize= 0.0000 ----------------------- | Etotal =10763.382 grad(E)=32.703 E(BOND)=268.670 E(VDW )=1084.105 | | E(CDIH)=1020.682 E(NOE )=8252.984 E(PLAN)=136.940 | ------------------------------------------------------------------------------- NBONDS: found 14150 intra-atom interactions --------------- cycle= 150 ------ stepsize= 0.0000 ----------------------- | Etotal =10328.285 grad(E)=16.718 E(BOND)=187.635 E(VDW )=1002.959 | | E(CDIH)=965.671 E(NOE )=8044.655 E(PLAN)=127.366 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= 0.0000 ----------------------- | Etotal =10321.228 grad(E)=17.652 E(BOND)=189.823 E(VDW )=1002.315 | | E(CDIH)=963.246 E(NOE )=8038.692 E(PLAN)=127.152 | ------------------------------------------------------------------------------- --------------- cycle= 170 ------ stepsize= 0.0000 ----------------------- | Etotal =10469.525 grad(E)=41.096 E(BOND)=189.831 E(VDW )=1002.313 | | E(CDIH)=1111.552 E(NOE )=8038.677 E(PLAN)=127.152 | ------------------------------------------------------------------------------- --------------- cycle= 180 ------ stepsize= 0.0000 ----------------------- | Etotal =10469.525 grad(E)=41.096 E(BOND)=189.831 E(VDW )=1002.313 | | E(CDIH)=1111.552 E(NOE )=8038.677 E(PLAN)=127.152 | ------------------------------------------------------------------------------- %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 14158 intra-atom interactions NBONDS: found 14109 intra-atom interactions --------------- cycle= 10 ------ stepsize= 0.0001 ----------------------- | Etotal =93166.184 grad(E)=362.393 E(BOND)=13229.486 E(ANGL)=63361.161 | | E(VDW )=2562.433 E(CDIH)=2098.897 E(NOE )=11618.000 E(PLAN)=296.207 | ------------------------------------------------------------------------------- NBONDS: found 14083 intra-atom interactions NBONDS: found 14064 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0001 ----------------------- | Etotal =58351.894 grad(E)=160.121 E(BOND)=4853.829 E(ANGL)=32080.913 | | E(VDW )=2993.090 E(CDIH)=2569.570 E(NOE )=15543.841 E(PLAN)=310.652 | ------------------------------------------------------------------------------- NBONDS: found 14000 intra-atom interactions --------------- cycle= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =47952.423 grad(E)=91.957 E(BOND)=2692.152 E(ANGL)=23388.965 | | E(VDW )=3244.566 E(CDIH)=2543.787 E(NOE )=15752.332 E(PLAN)=330.621 | ------------------------------------------------------------------------------- NBONDS: found 13956 intra-atom interactions NBONDS: found 13855 intra-atom interactions --------------- cycle= 40 ------ stepsize= 0.0001 ----------------------- | Etotal =42758.239 grad(E)=85.112 E(BOND)=1926.932 E(ANGL)=19174.313 | | E(VDW )=3036.001 E(CDIH)=2622.183 E(NOE )=15639.506 E(PLAN)=359.305 | ------------------------------------------------------------------------------- NBONDS: found 13752 intra-atom interactions NBONDS: found 13695 intra-atom interactions --------------- cycle= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =38475.207 grad(E)=84.608 E(BOND)=1628.770 E(ANGL)=16419.291 | | E(VDW )=2388.701 E(CDIH)=2605.485 E(NOE )=15058.335 E(PLAN)=374.625 | ------------------------------------------------------------------------------- NBONDS: found 13618 intra-atom interactions --------------- cycle= 60 ------ stepsize= 0.0001 ----------------------- | Etotal =34869.238 grad(E)=70.779 E(BOND)=1483.601 E(ANGL)=14404.049 | | E(VDW )=2107.168 E(CDIH)=2535.242 E(NOE )=13965.959 E(PLAN)=373.219 | ------------------------------------------------------------------------------- NBONDS: found 13465 intra-atom interactions NBONDS: found 13344 intra-atom interactions --------------- cycle= 70 ------ stepsize= 0.0001 ----------------------- | Etotal =30996.301 grad(E)=68.205 E(BOND)=1253.064 E(ANGL)=11407.323 | | E(VDW )=2005.585 E(CDIH)=2510.597 E(NOE )=13467.716 E(PLAN)=352.016 | ------------------------------------------------------------------------------- NBONDS: found 13286 intra-atom interactions --------------- cycle= 80 ------ stepsize= 0.0001 ----------------------- | Etotal =28913.648 grad(E)=51.250 E(BOND)=1109.551 E(ANGL)=10368.582 | | E(VDW )=1916.235 E(CDIH)=2470.726 E(NOE )=12712.981 E(PLAN)=335.573 | ------------------------------------------------------------------------------- NBONDS: found 13233 intra-atom interactions --------------- cycle= 90 ------ stepsize= 0.0001 ----------------------- | Etotal =27414.859 grad(E)=50.716 E(BOND)=1118.262 E(ANGL)=9817.016 | | E(VDW )=1754.279 E(CDIH)=2464.278 E(NOE )=11957.879 E(PLAN)=303.146 | ------------------------------------------------------------------------------- NBONDS: found 13176 intra-atom interactions --------------- cycle= 100 ------ stepsize= 0.0001 ----------------------- | Etotal =26219.520 grad(E)=45.500 E(BOND)=1029.281 E(ANGL)=9342.969 | | E(VDW )=1683.843 E(CDIH)=2458.606 E(NOE )=11428.218 E(PLAN)=276.604 | ------------------------------------------------------------------------------- NBONDS: found 13103 intra-atom interactions --------------- cycle= 110 ------ stepsize= 0.0001 ----------------------- | Etotal =25070.464 grad(E)=41.850 E(BOND)=1011.174 E(ANGL)=8925.160 | | E(VDW )=1596.226 E(CDIH)=2461.763 E(NOE )=10812.080 E(PLAN)=264.061 | ------------------------------------------------------------------------------- NBONDS: found 13006 intra-atom interactions NBONDS: found 12933 intra-atom interactions --------------- cycle= 120 ------ stepsize= 0.0001 ----------------------- | Etotal =23695.270 grad(E)=59.408 E(BOND)=1027.572 E(ANGL)=8075.818 | | E(VDW )=1608.478 E(CDIH)=2512.965 E(NOE )=10203.588 E(PLAN)=266.850 | ------------------------------------------------------------------------------- NBONDS: found 12853 intra-atom interactions --------------- cycle= 130 ------ stepsize= 0.0001 ----------------------- | Etotal =21680.693 grad(E)=54.028 E(BOND)=999.542 E(ANGL)=6380.524 | | E(VDW )=1569.942 E(CDIH)=2520.854 E(NOE )=9937.692 E(PLAN)=272.140 | ------------------------------------------------------------------------------- NBONDS: found 12850 intra-atom interactions NBONDS: found 12829 intra-atom interactions --------------- cycle= 140 ------ stepsize= 0.0001 ----------------------- | Etotal =20540.113 grad(E)=52.734 E(BOND)=912.909 E(ANGL)=5715.533 | | E(VDW )=1425.710 E(CDIH)=2483.213 E(NOE )=9729.914 E(PLAN)=272.833 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0001 ----------------------- | Etotal =19964.848 grad(E)=26.726 E(BOND)=850.799 E(ANGL)=5429.032 | | E(VDW )=1352.356 E(CDIH)=2465.137 E(NOE )=9591.403 E(PLAN)=276.121 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= 0.0001 ----------------------- | Etotal =19548.963 grad(E)=23.646 E(BOND)=784.721 E(ANGL)=5282.896 | | E(VDW )=1304.084 E(CDIH)=2444.853 E(NOE )=9448.829 E(PLAN)=283.580 | ------------------------------------------------------------------------------- NBONDS: found 12771 intra-atom interactions --------------- cycle= 170 ------ stepsize= 0.0001 ----------------------- | Etotal =19087.316 grad(E)=25.378 E(BOND)=756.344 E(ANGL)=5061.510 | | E(VDW )=1248.067 E(CDIH)=2430.975 E(NOE )=9296.324 E(PLAN)=294.097 | ------------------------------------------------------------------------------- --------------- cycle= 180 ------ stepsize= 0.0001 ----------------------- | Etotal =18591.907 grad(E)=30.854 E(BOND)=755.652 E(ANGL)=4770.744 | | E(VDW )=1269.864 E(CDIH)=2424.204 E(NOE )=9073.928 E(PLAN)=297.515 | ------------------------------------------------------------------------------- NBONDS: found 12704 intra-atom interactions --------------- cycle= 190 ------ stepsize= 0.0001 ----------------------- | Etotal =18106.176 grad(E)=25.458 E(BOND)=745.019 E(ANGL)=4530.154 | | E(VDW )=1317.432 E(CDIH)=2408.572 E(NOE )=8799.521 E(PLAN)=305.479 | ------------------------------------------------------------------------------- NBONDS: found 12668 intra-atom interactions --------------- cycle= 200 ------ stepsize= 0.0001 ----------------------- | Etotal =17661.622 grad(E)=29.694 E(BOND)=743.646 E(ANGL)=4408.549 | | E(VDW )=1286.208 E(CDIH)=2365.104 E(NOE )=8540.859 E(PLAN)=317.257 | ------------------------------------------------------------------------------- NBONDS: found 12649 intra-atom interactions --------------- cycle= 210 ------ stepsize= 0.0001 ----------------------- | Etotal =17207.503 grad(E)=21.183 E(BOND)=718.993 E(ANGL)=4253.715 | | E(VDW )=1295.428 E(CDIH)=2261.042 E(NOE )=8354.883 E(PLAN)=323.443 | ------------------------------------------------------------------------------- NBONDS: found 12610 intra-atom interactions --------------- cycle= 220 ------ stepsize= 0.0001 ----------------------- | Etotal =16854.034 grad(E)=24.200 E(BOND)=718.254 E(ANGL)=4087.327 | | E(VDW )=1341.139 E(CDIH)=2180.206 E(NOE )=8194.884 E(PLAN)=332.225 | ------------------------------------------------------------------------------- NBONDS: found 12530 intra-atom interactions --------------- cycle= 230 ------ stepsize= 0.0001 ----------------------- | Etotal =16542.091 grad(E)=21.369 E(BOND)=699.073 E(ANGL)=3972.846 | | E(VDW )=1302.617 E(CDIH)=2154.993 E(NOE )=8075.459 E(PLAN)=337.104 | ------------------------------------------------------------------------------- NBONDS: found 12459 intra-atom interactions --------------- cycle= 240 ------ stepsize= 0.0001 ----------------------- | Etotal =16256.539 grad(E)=24.167 E(BOND)=683.827 E(ANGL)=3902.062 | | E(VDW )=1225.078 E(CDIH)=2132.289 E(NOE )=7971.799 E(PLAN)=341.484 | ------------------------------------------------------------------------------- NBONDS: found 12350 intra-atom interactions --------------- cycle= 250 ------ stepsize= 0.0001 ----------------------- | Etotal =15958.550 grad(E)=20.702 E(BOND)=639.321 E(ANGL)=3773.496 | | E(VDW )=1197.125 E(CDIH)=2120.710 E(NOE )=7883.418 E(PLAN)=344.479 | ------------------------------------------------------------------------------- --------------- cycle= 260 ------ stepsize= 0.0001 ----------------------- | Etotal =15611.776 grad(E)=21.250 E(BOND)=641.151 E(ANGL)=3701.766 | | E(VDW )=1171.820 E(CDIH)=2109.218 E(NOE )=7643.787 E(PLAN)=344.034 | ------------------------------------------------------------------------------- NBONDS: found 12254 intra-atom interactions --------------- cycle= 270 ------ stepsize= 0.0001 ----------------------- | Etotal =15266.969 grad(E)=25.387 E(BOND)=620.536 E(ANGL)=3666.012 | | E(VDW )=1140.621 E(CDIH)=2074.548 E(NOE )=7428.886 E(PLAN)=336.366 | ------------------------------------------------------------------------------- NBONDS: found 12158 intra-atom interactions --------------- cycle= 280 ------ stepsize= 0.0001 ----------------------- | Etotal =14945.402 grad(E)=23.021 E(BOND)=616.441 E(ANGL)=3652.640 | | E(VDW )=1108.337 E(CDIH)=2060.368 E(NOE )=7176.618 E(PLAN)=330.999 | ------------------------------------------------------------------------------- NBONDS: found 12000 intra-atom interactions --------------- cycle= 290 ------ stepsize= 0.0001 ----------------------- | Etotal =14651.607 grad(E)=21.490 E(BOND)=654.464 E(ANGL)=3629.574 | | E(VDW )=1068.863 E(CDIH)=2054.997 E(NOE )=6915.619 E(PLAN)=328.090 | ------------------------------------------------------------------------------- --------------- cycle= 300 ------ stepsize= 0.0001 ----------------------- | Etotal =14327.829 grad(E)=25.456 E(BOND)=579.835 E(ANGL)=3671.010 | | E(VDW )=1049.802 E(CDIH)=2036.215 E(NOE )=6665.373 E(PLAN)=325.595 | ------------------------------------------------------------------------------- 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= 0.214101081E+10 ASSVEL: maxwell distribution CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 -0.00001 velocity [A/ps] : 0.07357 0.08042 0.05043 ang. mom. [amu A/ps] : 203661.27668 -24612.92021 206203.95822 kin. ener. [Kcal/mol] : 1.16692 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODIMP: improper type-based parameters retrieved NBONDS: generating intra-molecular exclusion list with mode=-2 MAKINB: mode -2 found 728 exclusions and 0 interactions(1-4) NBONDS: found 11870 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=22348.964 E(kin)=6103.789 temperature=3024.684 | | Etotal =16245.175 grad(E)=64.112 E(BOND)=57.983 E(ANGL)=367.101 | | E(DIHE)=0.000 E(IMPR)=5743.106 E(VDW )=1049.802 E(CDIH)=2036.215 | | E(NOE )=6665.373 E(PLAN)=325.595 | ------------------------------------------------------------------------------- NBONDS: found 11863 intra-atom interactions NBONDS: found 11852 intra-atom interactions NBONDS: found 11862 intra-atom interactions NBONDS: found 11830 intra-atom interactions NBONDS: found 11803 intra-atom interactions NBONDS: found 11797 intra-atom interactions NBONDS: found 11731 intra-atom interactions NBONDS: found 11679 intra-atom interactions NBONDS: found 11628 intra-atom interactions NBONDS: found 11618 intra-atom interactions NBONDS: found 11604 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=21342.329 E(kin)=6675.237 temperature=3307.860 | | Etotal =14667.092 grad(E)=63.465 E(BOND)=2382.476 E(ANGL)=3707.325 | | E(DIHE)=0.000 E(IMPR)=2981.434 E(VDW )=375.687 E(CDIH)=1006.063 | | E(NOE )=3997.787 E(PLAN)=216.320 | ------------------------------------------------------------------------------- NBONDS: found 11615 intra-atom interactions NBONDS: found 11572 intra-atom interactions NBONDS: found 11558 intra-atom interactions NBONDS: found 11530 intra-atom interactions NBONDS: found 11515 intra-atom interactions NBONDS: found 11531 intra-atom interactions NBONDS: found 11514 intra-atom interactions NBONDS: found 11499 intra-atom interactions NBONDS: found 11473 intra-atom interactions NBONDS: found 11450 intra-atom interactions NBONDS: found 11414 intra-atom interactions NBONDS: found 11324 intra-atom interactions NBONDS: found 11249 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=19977.045 E(kin)=6641.452 temperature=3291.118 | | Etotal =13335.594 grad(E)=62.363 E(BOND)=2147.014 E(ANGL)=3494.945 | | E(DIHE)=0.000 E(IMPR)=2893.776 E(VDW )=222.792 E(CDIH)=997.671 | | E(NOE )=3429.810 E(PLAN)=149.585 | ------------------------------------------------------------------------------- NBONDS: found 11228 intra-atom interactions NBONDS: found 11184 intra-atom interactions NBONDS: found 11156 intra-atom interactions NBONDS: found 11099 intra-atom interactions NBONDS: found 11083 intra-atom interactions NBONDS: found 11036 intra-atom interactions NBONDS: found 11011 intra-atom interactions NBONDS: found 10979 intra-atom interactions NBONDS: found 10938 intra-atom interactions NBONDS: found 10898 intra-atom interactions NBONDS: found 10810 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=18346.688 E(kin)=6357.172 temperature=3150.246 | | Etotal =11989.516 grad(E)=62.003 E(BOND)=2061.875 E(ANGL)=3152.387 | | E(DIHE)=0.000 E(IMPR)=2372.738 E(VDW )=250.553 E(CDIH)=755.926 | | E(NOE )=3301.832 E(PLAN)=94.205 | ------------------------------------------------------------------------------- NBONDS: found 10776 intra-atom interactions NBONDS: found 10700 intra-atom interactions NBONDS: found 10632 intra-atom interactions NBONDS: found 10627 intra-atom interactions NBONDS: found 10612 intra-atom interactions NBONDS: found 10595 intra-atom interactions NBONDS: found 10521 intra-atom interactions NBONDS: found 10501 intra-atom interactions NBONDS: found 10508 intra-atom interactions NBONDS: found 10531 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=17146.059 E(kin)=6206.822 temperature=3075.741 | | Etotal =10939.238 grad(E)=60.615 E(BOND)=1941.181 E(ANGL)=2992.264 | | E(DIHE)=0.000 E(IMPR)=2213.372 E(VDW )=192.057 E(CDIH)=672.156 | | E(NOE )=2856.172 E(PLAN)=72.036 | ------------------------------------------------------------------------------- NBONDS: found 10520 intra-atom interactions NBONDS: found 10536 intra-atom interactions NBONDS: found 10567 intra-atom interactions NBONDS: found 10582 intra-atom interactions NBONDS: found 10624 intra-atom interactions NBONDS: found 10656 intra-atom interactions NBONDS: found 10689 intra-atom interactions NBONDS: found 10713 intra-atom interactions NBONDS: found 10777 intra-atom interactions NBONDS: found 10830 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=16335.371 E(kin)=6172.230 temperature=3058.599 | | Etotal =10163.141 grad(E)=59.005 E(BOND)=1999.191 E(ANGL)=2794.791 | | E(DIHE)=0.000 E(IMPR)=1944.231 E(VDW )=255.407 E(CDIH)=879.862 | | E(NOE )=2194.451 E(PLAN)=95.208 | ------------------------------------------------------------------------------- NBONDS: found 10870 intra-atom interactions NBONDS: found 10938 intra-atom interactions NBONDS: found 10922 intra-atom interactions NBONDS: found 10924 intra-atom interactions NBONDS: found 10996 intra-atom interactions NBONDS: found 11058 intra-atom interactions NBONDS: found 11126 intra-atom interactions NBONDS: found 11182 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=16677.252 E(kin)=6004.512 temperature=2975.488 | | Etotal =10672.740 grad(E)=61.681 E(BOND)=1914.330 E(ANGL)=3204.180 | | E(DIHE)=0.000 E(IMPR)=1964.917 E(VDW )=172.507 E(CDIH)=773.025 | | E(NOE )=2517.726 E(PLAN)=126.054 | ------------------------------------------------------------------------------- NBONDS: found 11237 intra-atom interactions NBONDS: found 11308 intra-atom interactions NBONDS: found 11321 intra-atom interactions NBONDS: found 11314 intra-atom interactions NBONDS: found 11337 intra-atom interactions NBONDS: found 11338 intra-atom interactions NBONDS: found 11326 intra-atom interactions NBONDS: found 11313 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=16460.287 E(kin)=6507.964 temperature=3224.970 | | Etotal =9952.322 grad(E)=60.242 E(BOND)=1703.073 E(ANGL)=3004.153 | | E(DIHE)=0.000 E(IMPR)=1851.591 E(VDW )=158.594 E(CDIH)=790.683 | | E(NOE )=2308.925 E(PLAN)=135.302 | ------------------------------------------------------------------------------- NBONDS: found 11292 intra-atom interactions NBONDS: found 11287 intra-atom interactions NBONDS: found 11238 intra-atom interactions NBONDS: found 11212 intra-atom interactions NBONDS: found 11223 intra-atom interactions CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> constraints inter (all) (all) weights * 0.2 dihe 0.1 impr 0.1 vdw 20 end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep1 time=$high_timestep iasvel=current firstt=$init_t DYNAmics> tcoup=true tbath=$init_t nprint=100 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 NBONDS: generating intra-molecular exclusion list with mode=-2 MAKINB: mode -2 found 728 exclusions and 0 interactions(1-4) NBONDS: found 11232 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=22724.028 E(kin)=6194.738 temperature=3069.753 | | Etotal =16529.289 grad(E)=109.106 E(BOND)=3285.978 E(ANGL)=6149.495 | | E(DIHE)=0.000 E(IMPR)=3547.644 E(VDW )=235.211 E(CDIH)=794.939 | | E(NOE )=2379.258 E(PLAN)=136.765 | ------------------------------------------------------------------------------- NBONDS: found 11232 intra-atom interactions NBONDS: found 11211 intra-atom interactions NBONDS: found 11214 intra-atom interactions NBONDS: found 11264 intra-atom interactions NBONDS: found 11310 intra-atom interactions NBONDS: found 11332 intra-atom interactions NBONDS: found 11373 intra-atom interactions NBONDS: found 11339 intra-atom interactions NBONDS: found 11402 intra-atom interactions NBONDS: found 11453 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=18622.731 E(kin)=6289.541 temperature=3116.732 | | Etotal =12333.190 grad(E)=87.505 E(BOND)=2029.925 E(ANGL)=3712.081 | | E(DIHE)=0.000 E(IMPR)=2916.770 E(VDW )=292.942 E(CDIH)=663.528 | | E(NOE )=2554.738 E(PLAN)=163.204 | ------------------------------------------------------------------------------- NBONDS: found 11462 intra-atom interactions NBONDS: found 11423 intra-atom interactions NBONDS: found 11430 intra-atom interactions NBONDS: found 11385 intra-atom interactions NBONDS: found 11289 intra-atom interactions NBONDS: found 11237 intra-atom interactions NBONDS: found 11203 intra-atom interactions NBONDS: found 11235 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=18063.531 E(kin)=6226.310 temperature=3085.398 | | Etotal =11837.222 grad(E)=85.261 E(BOND)=1962.526 E(ANGL)=3700.588 | | E(DIHE)=0.000 E(IMPR)=2682.489 E(VDW )=333.679 E(CDIH)=632.688 | | E(NOE )=2422.270 E(PLAN)=102.981 | ------------------------------------------------------------------------------- NBONDS: found 11255 intra-atom interactions NBONDS: found 11298 intra-atom interactions NBONDS: found 11206 intra-atom interactions NBONDS: found 11064 intra-atom interactions NBONDS: found 11091 intra-atom interactions NBONDS: found 11065 intra-atom interactions NBONDS: found 11037 intra-atom interactions NBONDS: found 11027 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=17882.916 E(kin)=6021.250 temperature=2983.782 | | Etotal =11861.666 grad(E)=86.708 E(BOND)=2193.787 E(ANGL)=3443.112 | | E(DIHE)=0.000 E(IMPR)=2693.975 E(VDW )=260.343 E(CDIH)=596.369 | | E(NOE )=2491.081 E(PLAN)=182.999 | ------------------------------------------------------------------------------- NBONDS: found 10949 intra-atom interactions NBONDS: found 10995 intra-atom interactions NBONDS: found 11036 intra-atom interactions NBONDS: found 11021 intra-atom interactions NBONDS: found 11027 intra-atom interactions NBONDS: found 11030 intra-atom interactions NBONDS: found 11043 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=17864.761 E(kin)=5995.064 temperature=2970.806 | | Etotal =11869.697 grad(E)=87.177 E(BOND)=2107.677 E(ANGL)=3687.076 | | E(DIHE)=0.000 E(IMPR)=2763.604 E(VDW )=280.584 E(CDIH)=586.524 | | E(NOE )=2321.366 E(PLAN)=122.866 | ------------------------------------------------------------------------------- NBONDS: found 11085 intra-atom interactions NBONDS: found 11123 intra-atom interactions NBONDS: found 11106 intra-atom interactions NBONDS: found 11140 intra-atom interactions NBONDS: found 11151 intra-atom interactions NBONDS: found 11155 intra-atom interactions NBONDS: found 11131 intra-atom interactions NBONDS: found 11139 intra-atom interactions NBONDS: found 11153 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=17992.871 E(kin)=6032.091 temperature=2989.154 | | Etotal =11960.780 grad(E)=86.701 E(BOND)=2126.822 E(ANGL)=3392.674 | | E(DIHE)=0.000 E(IMPR)=2934.455 E(VDW )=288.032 E(CDIH)=677.429 | | E(NOE )=2428.657 E(PLAN)=112.710 | ------------------------------------------------------------------------------- NBONDS: found 11261 intra-atom interactions NBONDS: found 11315 intra-atom interactions NBONDS: found 11357 intra-atom interactions NBONDS: found 11405 intra-atom interactions NBONDS: found 11386 intra-atom interactions NBONDS: found 11374 intra-atom interactions NBONDS: found 11339 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=17936.201 E(kin)=5949.150 temperature=2948.054 | | Etotal =11987.051 grad(E)=86.675 E(BOND)=2201.533 E(ANGL)=3305.582 | | E(DIHE)=0.000 E(IMPR)=3053.921 E(VDW )=320.008 E(CDIH)=704.149 | | E(NOE )=2296.526 E(PLAN)=105.331 | ------------------------------------------------------------------------------- NBONDS: found 11342 intra-atom interactions NBONDS: found 11362 intra-atom interactions NBONDS: found 11360 intra-atom interactions NBONDS: found 11398 intra-atom interactions NBONDS: found 11388 intra-atom interactions NBONDS: found 11366 intra-atom interactions NBONDS: found 11397 intra-atom interactions NBONDS: found 11424 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=17989.281 E(kin)=5908.188 temperature=2927.755 | | Etotal =12081.093 grad(E)=86.992 E(BOND)=1952.977 E(ANGL)=3601.905 | | E(DIHE)=0.000 E(IMPR)=2881.206 E(VDW )=382.579 E(CDIH)=763.604 | | E(NOE )=2382.969 E(PLAN)=115.853 | ------------------------------------------------------------------------------- NBONDS: found 11355 intra-atom interactions NBONDS: found 11349 intra-atom interactions NBONDS: found 11375 intra-atom interactions NBONDS: found 11408 intra-atom interactions CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> constraints inter (all) (all) weights * 0.2 dihe 0.2 impr 0.2 vdw 0.01 end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> parameter nbonds repel=0.9 end end X-PLOR> dynamics verlet DYNAmics> nstep=$nstep1 time=$high_timestep iasvel=current firstt=$init_t DYNAmics> tcoup=true tbath=$init_t nprint=100 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-2 MAKINB: mode -2 found 728 exclusions and 0 interactions(1-4) NBONDS: found 11407 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=20664.350 E(kin)=6124.284 temperature=3034.840 | | Etotal =14540.066 grad(E)=96.055 E(BOND)=2092.311 E(ANGL)=3488.018 | | E(DIHE)=0.000 E(IMPR)=5157.757 E(VDW )=321.093 E(CDIH)=680.680 | | E(NOE )=2631.983 E(PLAN)=168.225 | ------------------------------------------------------------------------------- NBONDS: found 11431 intra-atom interactions NBONDS: found 11475 intra-atom interactions NBONDS: found 11501 intra-atom interactions NBONDS: found 11536 intra-atom interactions NBONDS: found 11567 intra-atom interactions NBONDS: found 11549 intra-atom interactions NBONDS: found 11557 intra-atom interactions NBONDS: found 11598 intra-atom interactions NBONDS: found 11623 intra-atom interactions NBONDS: found 11626 intra-atom interactions NBONDS: found 11675 intra-atom interactions NBONDS: found 11684 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=17986.724 E(kin)=7006.034 temperature=3471.784 | | Etotal =10980.690 grad(E)=92.032 E(BOND)=1958.845 E(ANGL)=3451.438 | | E(DIHE)=0.000 E(IMPR)=1740.693 E(VDW )=380.974 E(CDIH)=725.170 | | E(NOE )=2604.585 E(PLAN)=118.985 | ------------------------------------------------------------------------------- NBONDS: found 11676 intra-atom interactions NBONDS: found 11610 intra-atom interactions NBONDS: found 11653 intra-atom interactions NBONDS: found 11684 intra-atom interactions NBONDS: found 11680 intra-atom interactions NBONDS: found 11710 intra-atom interactions NBONDS: found 11741 intra-atom interactions NBONDS: found 11765 intra-atom interactions NBONDS: found 11826 intra-atom interactions NBONDS: found 11884 intra-atom interactions NBONDS: found 11923 intra-atom interactions NBONDS: found 11904 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=17040.872 E(kin)=6022.557 temperature=2984.430 | | Etotal =11018.315 grad(E)=88.493 E(BOND)=1860.869 E(ANGL)=3371.001 | | E(DIHE)=0.000 E(IMPR)=1710.046 E(VDW )=418.439 E(CDIH)=615.423 | | E(NOE )=2831.139 E(PLAN)=211.398 | ------------------------------------------------------------------------------- NBONDS: found 11898 intra-atom interactions NBONDS: found 11933 intra-atom interactions NBONDS: found 11949 intra-atom interactions NBONDS: found 11939 intra-atom interactions NBONDS: found 11970 intra-atom interactions NBONDS: found 11988 intra-atom interactions NBONDS: found 12028 intra-atom interactions NBONDS: found 11998 intra-atom interactions NBONDS: found 11986 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=16678.262 E(kin)=6225.101 temperature=3084.799 | | Etotal =10453.161 grad(E)=86.869 E(BOND)=1831.851 E(ANGL)=3521.111 | | E(DIHE)=0.000 E(IMPR)=1472.898 E(VDW )=421.339 E(CDIH)=572.089 | | E(NOE )=2504.712 E(PLAN)=129.161 | ------------------------------------------------------------------------------- NBONDS: found 12018 intra-atom interactions NBONDS: found 11974 intra-atom interactions NBONDS: found 12010 intra-atom interactions NBONDS: found 12035 intra-atom interactions NBONDS: found 12092 intra-atom interactions NBONDS: found 12141 intra-atom interactions NBONDS: found 12195 intra-atom interactions NBONDS: found 12235 intra-atom interactions NBONDS: found 12285 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=16409.032 E(kin)=6045.243 temperature=2995.672 | | Etotal =10363.789 grad(E)=86.806 E(BOND)=1988.506 E(ANGL)=3413.043 | | E(DIHE)=0.000 E(IMPR)=1499.163 E(VDW )=429.992 E(CDIH)=630.757 | | E(NOE )=2209.310 E(PLAN)=193.019 | ------------------------------------------------------------------------------- NBONDS: found 12350 intra-atom interactions NBONDS: found 12345 intra-atom interactions NBONDS: found 12412 intra-atom interactions NBONDS: found 12477 intra-atom interactions NBONDS: found 12580 intra-atom interactions NBONDS: found 12651 intra-atom interactions NBONDS: found 12698 intra-atom interactions NBONDS: found 12688 intra-atom interactions NBONDS: found 12714 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=16435.990 E(kin)=6112.119 temperature=3028.812 | | Etotal =10323.871 grad(E)=88.084 E(BOND)=1716.144 E(ANGL)=3256.182 | | E(DIHE)=0.000 E(IMPR)=1588.591 E(VDW )=453.281 E(CDIH)=590.574 | | E(NOE )=2522.443 E(PLAN)=196.656 | ------------------------------------------------------------------------------- NBONDS: found 12703 intra-atom interactions NBONDS: found 12699 intra-atom interactions NBONDS: found 12705 intra-atom interactions NBONDS: found 12677 intra-atom interactions NBONDS: found 12706 intra-atom interactions NBONDS: found 12673 intra-atom interactions NBONDS: found 12675 intra-atom interactions NBONDS: found 12646 intra-atom interactions NBONDS: found 12650 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=16440.187 E(kin)=5913.162 temperature=2930.220 | | Etotal =10527.026 grad(E)=91.291 E(BOND)=2183.453 E(ANGL)=3136.083 | | E(DIHE)=0.000 E(IMPR)=1521.205 E(VDW )=445.805 E(CDIH)=517.747 | | E(NOE )=2535.280 E(PLAN)=187.454 | ------------------------------------------------------------------------------- NBONDS: found 12662 intra-atom interactions NBONDS: found 12657 intra-atom interactions NBONDS: found 12575 intra-atom interactions NBONDS: found 12490 intra-atom interactions NBONDS: found 12450 intra-atom interactions NBONDS: found 12391 intra-atom interactions NBONDS: found 12396 intra-atom interactions NBONDS: found 12360 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=16545.763 E(kin)=6049.460 temperature=2997.762 | | Etotal =10496.302 grad(E)=91.322 E(BOND)=2114.644 E(ANGL)=3429.860 | | E(DIHE)=0.000 E(IMPR)=1609.438 E(VDW )=424.912 E(CDIH)=456.271 | | E(NOE )=2262.678 E(PLAN)=198.499 | ------------------------------------------------------------------------------- NBONDS: found 12347 intra-atom interactions NBONDS: found 12301 intra-atom interactions NBONDS: found 12310 intra-atom interactions NBONDS: found 12254 intra-atom interactions NBONDS: found 12266 intra-atom interactions CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> constraints inter (all) (all) weights * 0.4 dihe 0.4 impr 0.4 vdw 0.003 end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> parameter nbonds nbxmod=-3 end end X-PLOR> dynamics verlet DYNAmics> nstep=$nstep2 time=$high_timestep iasvel=current firstt=$init_t DYNAmics> tcoup=true tbath=$init_t nprint=100 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 10974 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=22651.564 E(kin)=6267.796 temperature=3105.956 | | Etotal =16383.768 grad(E)=171.980 E(BOND)=4062.312 E(ANGL)=5993.742 | | E(DIHE)=0.000 E(IMPR)=3318.291 E(VDW )=69.816 E(CDIH)=431.235 | | E(NOE )=2354.581 E(PLAN)=153.791 | ------------------------------------------------------------------------------- NBONDS: found 10931 intra-atom interactions NBONDS: found 10919 intra-atom interactions NBONDS: found 10913 intra-atom interactions NBONDS: found 10958 intra-atom interactions NBONDS: found 11061 intra-atom interactions NBONDS: found 11184 intra-atom interactions NBONDS: found 11246 intra-atom interactions NBONDS: found 11276 intra-atom interactions NBONDS: found 11296 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=18483.964 E(kin)=6241.898 temperature=3093.122 | | Etotal =12242.066 grad(E)=138.345 E(BOND)=2282.829 E(ANGL)=4134.888 | | E(DIHE)=0.000 E(IMPR)=2352.200 E(VDW )=79.491 E(CDIH)=451.564 | | E(NOE )=2732.815 E(PLAN)=208.280 | ------------------------------------------------------------------------------- NBONDS: found 11381 intra-atom interactions NBONDS: found 11371 intra-atom interactions NBONDS: found 11422 intra-atom interactions NBONDS: found 11529 intra-atom interactions NBONDS: found 11623 intra-atom interactions NBONDS: found 11793 intra-atom interactions NBONDS: found 11879 intra-atom interactions NBONDS: found 11912 intra-atom interactions NBONDS: found 11986 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=17715.055 E(kin)=6308.200 temperature=3125.978 | | Etotal =11406.855 grad(E)=127.160 E(BOND)=1915.453 E(ANGL)=3461.180 | | E(DIHE)=0.000 E(IMPR)=2209.378 E(VDW )=92.536 E(CDIH)=611.820 | | E(NOE )=2925.787 E(PLAN)=190.700 | ------------------------------------------------------------------------------- NBONDS: found 12052 intra-atom interactions NBONDS: found 12071 intra-atom interactions NBONDS: found 12114 intra-atom interactions NBONDS: found 12162 intra-atom interactions NBONDS: found 12227 intra-atom interactions NBONDS: found 12293 intra-atom interactions NBONDS: found 12302 intra-atom interactions NBONDS: found 12305 intra-atom interactions NBONDS: found 12342 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=17773.862 E(kin)=6092.225 temperature=3018.953 | | Etotal =11681.636 grad(E)=128.731 E(BOND)=2064.673 E(ANGL)=3338.310 | | E(DIHE)=0.000 E(IMPR)=2193.182 E(VDW )=99.342 E(CDIH)=660.473 | | E(NOE )=3148.869 E(PLAN)=176.787 | ------------------------------------------------------------------------------- NBONDS: found 12396 intra-atom interactions NBONDS: found 12437 intra-atom interactions NBONDS: found 12401 intra-atom interactions NBONDS: found 12412 intra-atom interactions NBONDS: found 12397 intra-atom interactions NBONDS: found 12412 intra-atom interactions NBONDS: found 12354 intra-atom interactions NBONDS: found 12387 intra-atom interactions NBONDS: found 12386 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=17682.116 E(kin)=6281.011 temperature=3112.504 | | Etotal =11401.106 grad(E)=124.759 E(BOND)=2001.938 E(ANGL)=3199.968 | | E(DIHE)=0.000 E(IMPR)=2226.621 E(VDW )=98.129 E(CDIH)=601.883 | | E(NOE )=3130.739 E(PLAN)=141.829 | ------------------------------------------------------------------------------- NBONDS: found 12393 intra-atom interactions NBONDS: found 12425 intra-atom interactions NBONDS: found 12421 intra-atom interactions NBONDS: found 12467 intra-atom interactions NBONDS: found 12506 intra-atom interactions NBONDS: found 12402 intra-atom interactions NBONDS: found 12331 intra-atom interactions NBONDS: found 12315 intra-atom interactions NBONDS: found 12230 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=17645.359 E(kin)=6219.415 temperature=3081.982 | | Etotal =11425.943 grad(E)=131.019 E(BOND)=2095.024 E(ANGL)=3483.332 | | E(DIHE)=0.000 E(IMPR)=2225.122 E(VDW )=89.873 E(CDIH)=482.921 | | E(NOE )=2913.468 E(PLAN)=136.204 | ------------------------------------------------------------------------------- NBONDS: found 12271 intra-atom interactions NBONDS: found 12273 intra-atom interactions NBONDS: found 12342 intra-atom interactions NBONDS: found 12393 intra-atom interactions NBONDS: found 12426 intra-atom interactions NBONDS: found 12463 intra-atom interactions NBONDS: found 12478 intra-atom interactions NBONDS: found 12476 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=17576.382 E(kin)=6008.012 temperature=2977.222 | | Etotal =11568.370 grad(E)=129.443 E(BOND)=2140.421 E(ANGL)=3711.828 | | E(DIHE)=0.000 E(IMPR)=2280.432 E(VDW )=101.139 E(CDIH)=447.874 | | E(NOE )=2693.470 E(PLAN)=193.206 | ------------------------------------------------------------------------------- NBONDS: found 12478 intra-atom interactions NBONDS: found 12483 intra-atom interactions NBONDS: found 12551 intra-atom interactions NBONDS: found 12520 intra-atom interactions NBONDS: found 12535 intra-atom interactions NBONDS: found 12587 intra-atom interactions NBONDS: found 12613 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=17656.173 E(kin)=5965.230 temperature=2956.022 | | Etotal =11690.943 grad(E)=131.206 E(BOND)=2063.505 E(ANGL)=4053.721 | | E(DIHE)=0.000 E(IMPR)=2258.049 E(VDW )=102.863 E(CDIH)=470.014 | | E(NOE )=2521.880 E(PLAN)=220.912 | ------------------------------------------------------------------------------- NBONDS: found 12606 intra-atom interactions NBONDS: found 12560 intra-atom interactions NBONDS: found 12543 intra-atom interactions NBONDS: found 12585 intra-atom interactions NBONDS: found 12585 intra-atom interactions NBONDS: found 12625 intra-atom interactions NBONDS: found 12680 intra-atom interactions NBONDS: found 12684 intra-atom interactions --------------- step= 800 at 1.60000 ps -------------------------------- | E(kin)+E(total)=17568.311 E(kin)=5955.172 temperature=2951.038 | | Etotal =11613.139 grad(E)=133.412 E(BOND)=1978.321 E(ANGL)=3823.665 | | E(DIHE)=0.000 E(IMPR)=2204.782 E(VDW )=104.197 E(CDIH)=543.613 | | E(NOE )=2754.676 E(PLAN)=203.885 | ------------------------------------------------------------------------------- NBONDS: found 12699 intra-atom interactions NBONDS: found 12711 intra-atom interactions NBONDS: found 12752 intra-atom interactions NBONDS: found 12852 intra-atom interactions NBONDS: found 12865 intra-atom interactions NBONDS: found 12920 intra-atom interactions NBONDS: found 12979 intra-atom interactions --------------- step= 900 at 1.80000 ps -------------------------------- | E(kin)+E(total)=17650.718 E(kin)=5988.508 temperature=2967.557 | | Etotal =11662.211 grad(E)=131.202 E(BOND)=1993.539 E(ANGL)=3668.284 | | E(DIHE)=0.000 E(IMPR)=2208.391 E(VDW )=107.947 E(CDIH)=708.878 | | E(NOE )=2757.690 E(PLAN)=217.482 | ------------------------------------------------------------------------------- NBONDS: found 12982 intra-atom interactions NBONDS: found 13042 intra-atom interactions NBONDS: found 13155 intra-atom interactions NBONDS: found 13314 intra-atom interactions NBONDS: found 13383 intra-atom interactions NBONDS: found 13486 intra-atom interactions NBONDS: found 13485 intra-atom interactions NBONDS: found 13437 intra-atom interactions NBONDS: found 13425 intra-atom interactions --------------- step= 1000 at 2.00000 ps -------------------------------- | E(kin)+E(total)=17527.589 E(kin)=6134.935 temperature=3040.118 | | Etotal =11392.654 grad(E)=127.610 E(BOND)=1998.403 E(ANGL)=3749.439 | | E(DIHE)=0.000 E(IMPR)=2403.174 E(VDW )=117.508 E(CDIH)=509.717 | | E(NOE )=2454.857 E(PLAN)=159.556 | ------------------------------------------------------------------------------- NBONDS: found 13428 intra-atom interactions NBONDS: found 13331 intra-atom interactions NBONDS: found 13228 intra-atom interactions NBONDS: found 13183 intra-atom interactions NBONDS: found 13211 intra-atom interactions NBONDS: found 13212 intra-atom interactions NBONDS: found 13153 intra-atom interactions --------------- step= 1100 at 2.20000 ps -------------------------------- | E(kin)+E(total)=17480.513 E(kin)=6068.291 temperature=3007.093 | | Etotal =11412.222 grad(E)=131.017 E(BOND)=2233.969 E(ANGL)=3539.163 | | E(DIHE)=0.000 E(IMPR)=2093.508 E(VDW )=117.392 E(CDIH)=476.326 | | E(NOE )=2783.068 E(PLAN)=168.797 | ------------------------------------------------------------------------------- NBONDS: found 13224 intra-atom interactions NBONDS: found 13238 intra-atom interactions NBONDS: found 13245 intra-atom interactions NBONDS: found 13320 intra-atom interactions NBONDS: found 13300 intra-atom interactions NBONDS: found 13314 intra-atom interactions NBONDS: found 13328 intra-atom interactions NBONDS: found 13316 intra-atom interactions --------------- step= 1200 at 2.40000 ps -------------------------------- | E(kin)+E(total)=17505.543 E(kin)=6127.542 temperature=3036.454 | | Etotal =11378.001 grad(E)=123.308 E(BOND)=2014.663 E(ANGL)=3613.004 | | E(DIHE)=0.000 E(IMPR)=2256.871 E(VDW )=114.096 E(CDIH)=498.881 | | E(NOE )=2623.893 E(PLAN)=256.594 | ------------------------------------------------------------------------------- NBONDS: found 13366 intra-atom interactions NBONDS: found 13303 intra-atom interactions NBONDS: found 13333 intra-atom interactions NBONDS: found 13377 intra-atom interactions NBONDS: found 13343 intra-atom interactions NBONDS: found 13360 intra-atom interactions NBONDS: found 13416 intra-atom interactions NBONDS: found 13524 intra-atom interactions --------------- step= 1300 at 2.60000 ps -------------------------------- | E(kin)+E(total)=17286.228 E(kin)=6121.819 temperature=3033.618 | | Etotal =11164.409 grad(E)=124.105 E(BOND)=1955.026 E(ANGL)=3696.456 | | E(DIHE)=0.000 E(IMPR)=2292.318 E(VDW )=118.678 E(CDIH)=486.593 | | E(NOE )=2438.543 E(PLAN)=176.796 | ------------------------------------------------------------------------------- NBONDS: found 13562 intra-atom interactions NBONDS: found 13637 intra-atom interactions NBONDS: found 13737 intra-atom interactions NBONDS: found 13808 intra-atom interactions NBONDS: found 13917 intra-atom interactions NBONDS: found 14039 intra-atom interactions NBONDS: found 14131 intra-atom interactions --------------- step= 1400 at 2.80000 ps -------------------------------- | E(kin)+E(total)=17381.047 E(kin)=6067.272 temperature=3006.588 | | Etotal =11313.774 grad(E)=128.680 E(BOND)=1944.525 E(ANGL)=3758.082 | | E(DIHE)=0.000 E(IMPR)=2257.855 E(VDW )=140.521 E(CDIH)=611.163 | | E(NOE )=2435.282 E(PLAN)=166.346 | ------------------------------------------------------------------------------- NBONDS: found 14164 intra-atom interactions NBONDS: found 14205 intra-atom interactions NBONDS: found 14223 intra-atom interactions NBONDS: found 14179 intra-atom interactions NBONDS: found 14201 intra-atom interactions NBONDS: found 14184 intra-atom interactions NBONDS: found 14174 intra-atom interactions NBONDS: found 14169 intra-atom interactions NBONDS: found 14198 intra-atom interactions NBONDS: found 14154 intra-atom interactions --------------- step= 1500 at 3.00000 ps -------------------------------- | E(kin)+E(total)=17002.778 E(kin)=6372.629 temperature=3157.905 | | Etotal =10630.148 grad(E)=121.615 E(BOND)=1879.728 E(ANGL)=3348.479 | | E(DIHE)=0.000 E(IMPR)=1592.723 E(VDW )=142.484 E(CDIH)=534.474 | | E(NOE )=2909.683 E(PLAN)=222.579 | ------------------------------------------------------------------------------- NBONDS: found 14093 intra-atom interactions NBONDS: found 13984 intra-atom interactions NBONDS: found 13925 intra-atom interactions NBONDS: found 13914 intra-atom interactions NBONDS: found 13901 intra-atom interactions NBONDS: found 13903 intra-atom interactions NBONDS: found 13825 intra-atom interactions NBONDS: found 13726 intra-atom interactions NBONDS: found 13612 intra-atom interactions --------------- step= 1600 at 3.20000 ps -------------------------------- | E(kin)+E(total)=17029.063 E(kin)=5894.788 temperature=2921.115 | | Etotal =11134.275 grad(E)=128.176 E(BOND)=2279.558 E(ANGL)=3854.198 | | E(DIHE)=0.000 E(IMPR)=840.278 E(VDW )=124.852 E(CDIH)=497.406 | | E(NOE )=3331.389 E(PLAN)=206.595 | ------------------------------------------------------------------------------- NBONDS: found 13509 intra-atom interactions NBONDS: found 13423 intra-atom interactions NBONDS: found 13339 intra-atom interactions NBONDS: found 13302 intra-atom interactions NBONDS: found 13214 intra-atom interactions NBONDS: found 13206 intra-atom interactions NBONDS: found 13089 intra-atom interactions NBONDS: found 12979 intra-atom interactions --------------- step= 1700 at 3.40000 ps -------------------------------- | E(kin)+E(total)=16899.907 E(kin)=6227.337 temperature=3085.907 | | Etotal =10672.570 grad(E)=124.963 E(BOND)=2067.239 E(ANGL)=3615.729 | | E(DIHE)=0.000 E(IMPR)=1114.367 E(VDW )=104.838 E(CDIH)=435.876 | | E(NOE )=3209.135 E(PLAN)=125.386 | ------------------------------------------------------------------------------- NBONDS: found 12859 intra-atom interactions NBONDS: found 12740 intra-atom interactions NBONDS: found 12650 intra-atom interactions NBONDS: found 12622 intra-atom interactions NBONDS: found 12532 intra-atom interactions NBONDS: found 12403 intra-atom interactions NBONDS: found 12325 intra-atom interactions NBONDS: found 12215 intra-atom interactions --------------- step= 1800 at 3.60000 ps -------------------------------- | E(kin)+E(total)=16527.328 E(kin)=6328.568 temperature=3136.071 | | Etotal =10198.760 grad(E)=121.607 E(BOND)=2027.759 E(ANGL)=3271.463 | | E(DIHE)=0.000 E(IMPR)=999.997 E(VDW )=88.737 E(CDIH)=439.884 | | E(NOE )=3244.540 E(PLAN)=126.380 | ------------------------------------------------------------------------------- NBONDS: found 12169 intra-atom interactions NBONDS: found 12084 intra-atom interactions NBONDS: found 12078 intra-atom interactions NBONDS: found 12053 intra-atom interactions NBONDS: found 12058 intra-atom interactions NBONDS: found 12041 intra-atom interactions NBONDS: found 12048 intra-atom interactions NBONDS: found 12001 intra-atom interactions --------------- step= 1900 at 3.80000 ps -------------------------------- | E(kin)+E(total)=16475.335 E(kin)=6347.519 temperature=3145.462 | | Etotal =10127.816 grad(E)=117.500 E(BOND)=2047.377 E(ANGL)=3160.168 | | E(DIHE)=0.000 E(IMPR)=849.448 E(VDW )=90.148 E(CDIH)=408.467 | | E(NOE )=3443.576 E(PLAN)=128.631 | ------------------------------------------------------------------------------- NBONDS: found 11949 intra-atom interactions NBONDS: found 11860 intra-atom interactions NBONDS: found 11776 intra-atom interactions NBONDS: found 11692 intra-atom interactions NBONDS: found 11701 intra-atom interactions NBONDS: found 11643 intra-atom interactions NBONDS: found 11671 intra-atom interactions NBONDS: found 11683 intra-atom interactions --------------- step= 2000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=16600.733 E(kin)=6370.133 temperature=3156.669 | | Etotal =10230.600 grad(E)=122.210 E(BOND)=2084.851 E(ANGL)=2952.493 | | E(DIHE)=0.000 E(IMPR)=872.351 E(VDW )=89.343 E(CDIH)=441.848 | | E(NOE )=3649.347 E(PLAN)=140.368 | ------------------------------------------------------------------------------- NBONDS: found 11700 intra-atom interactions NBONDS: found 11717 intra-atom interactions NBONDS: found 11767 intra-atom interactions NBONDS: found 11757 intra-atom interactions NBONDS: found 11741 intra-atom interactions NBONDS: found 11693 intra-atom interactions NBONDS: found 11732 intra-atom interactions NBONDS: found 11719 intra-atom interactions NBONDS: found 11715 intra-atom interactions --------------- step= 2100 at 4.20000 ps -------------------------------- | E(kin)+E(total)=16678.382 E(kin)=6091.800 temperature=3018.742 | | Etotal =10586.582 grad(E)=126.361 E(BOND)=2012.704 E(ANGL)=3527.305 | | E(DIHE)=0.000 E(IMPR)=852.943 E(VDW )=85.062 E(CDIH)=544.600 | | E(NOE )=3411.119 E(PLAN)=152.850 | ------------------------------------------------------------------------------- NBONDS: found 11690 intra-atom interactions NBONDS: found 11670 intra-atom interactions NBONDS: found 11619 intra-atom interactions NBONDS: found 11614 intra-atom interactions NBONDS: found 11631 intra-atom interactions NBONDS: found 11631 intra-atom interactions NBONDS: found 11612 intra-atom interactions NBONDS: found 11607 intra-atom interactions NBONDS: found 11625 intra-atom interactions NBONDS: found 11648 intra-atom interactions --------------- step= 2200 at 4.40000 ps -------------------------------- | E(kin)+E(total)=16396.860 E(kin)=6076.159 temperature=3010.992 | | Etotal =10320.701 grad(E)=124.377 E(BOND)=1980.116 E(ANGL)=3217.601 | | E(DIHE)=0.000 E(IMPR)=832.545 E(VDW )=83.505 E(CDIH)=516.319 | | E(NOE )=3480.199 E(PLAN)=210.415 | ------------------------------------------------------------------------------- NBONDS: found 11637 intra-atom interactions NBONDS: found 11656 intra-atom interactions NBONDS: found 11674 intra-atom interactions NBONDS: found 11699 intra-atom interactions NBONDS: found 11699 intra-atom interactions NBONDS: found 11731 intra-atom interactions NBONDS: found 11719 intra-atom interactions NBONDS: found 11631 intra-atom interactions NBONDS: found 11622 intra-atom interactions --------------- step= 2300 at 4.60000 ps -------------------------------- | E(kin)+E(total)=16173.447 E(kin)=6183.985 temperature=3064.424 | | Etotal =9989.462 grad(E)=123.110 E(BOND)=2186.056 E(ANGL)=2886.329 | | E(DIHE)=0.000 E(IMPR)=752.127 E(VDW )=82.959 E(CDIH)=526.208 | | E(NOE )=3348.250 E(PLAN)=207.534 | ------------------------------------------------------------------------------- NBONDS: found 11604 intra-atom interactions NBONDS: found 11562 intra-atom interactions NBONDS: found 11548 intra-atom interactions NBONDS: found 11620 intra-atom interactions NBONDS: found 11683 intra-atom interactions NBONDS: found 11701 intra-atom interactions NBONDS: found 11687 intra-atom interactions NBONDS: found 11730 intra-atom interactions --------------- step= 2400 at 4.80000 ps -------------------------------- | E(kin)+E(total)=16310.714 E(kin)=6062.312 temperature=3004.130 | | Etotal =10248.403 grad(E)=129.624 E(BOND)=2080.774 E(ANGL)=3050.649 | | E(DIHE)=0.000 E(IMPR)=947.944 E(VDW )=81.995 E(CDIH)=480.985 | | E(NOE )=3422.211 E(PLAN)=183.844 | ------------------------------------------------------------------------------- NBONDS: found 11795 intra-atom interactions NBONDS: found 11824 intra-atom interactions NBONDS: found 11859 intra-atom interactions NBONDS: found 11906 intra-atom interactions NBONDS: found 11881 intra-atom interactions NBONDS: found 11938 intra-atom interactions NBONDS: found 11939 intra-atom interactions NBONDS: found 11907 intra-atom interactions NBONDS: found 11880 intra-atom interactions NBONDS: found 11863 intra-atom interactions --------------- step= 2500 at 5.00000 ps -------------------------------- | E(kin)+E(total)=16204.911 E(kin)=6068.093 temperature=3006.995 | | Etotal =10136.819 grad(E)=125.814 E(BOND)=2216.860 E(ANGL)=3078.402 | | E(DIHE)=0.000 E(IMPR)=972.450 E(VDW )=91.508 E(CDIH)=382.818 | | E(NOE )=3196.178 E(PLAN)=198.603 | ------------------------------------------------------------------------------- NBONDS: found 11864 intra-atom interactions NBONDS: found 11855 intra-atom interactions NBONDS: found 11854 intra-atom interactions NBONDS: found 11905 intra-atom interactions NBONDS: found 11928 intra-atom interactions NBONDS: found 11935 intra-atom interactions NBONDS: found 11871 intra-atom interactions NBONDS: found 11863 intra-atom interactions NBONDS: found 11908 intra-atom interactions --------------- step= 2600 at 5.20000 ps -------------------------------- | E(kin)+E(total)=16197.144 E(kin)=5942.800 temperature=2944.907 | | Etotal =10254.344 grad(E)=125.551 E(BOND)=2246.611 E(ANGL)=3188.134 | | E(DIHE)=0.000 E(IMPR)=793.896 E(VDW )=95.213 E(CDIH)=425.406 | | E(NOE )=3319.180 E(PLAN)=185.904 | ------------------------------------------------------------------------------- NBONDS: found 11878 intra-atom interactions NBONDS: found 11931 intra-atom interactions NBONDS: found 11962 intra-atom interactions NBONDS: found 11958 intra-atom interactions NBONDS: found 11955 intra-atom interactions NBONDS: found 12056 intra-atom interactions NBONDS: found 12036 intra-atom interactions NBONDS: found 12052 intra-atom interactions --------------- step= 2700 at 5.40000 ps -------------------------------- | E(kin)+E(total)=16389.501 E(kin)=6273.853 temperature=3108.957 | | Etotal =10115.648 grad(E)=126.112 E(BOND)=2029.544 E(ANGL)=3262.954 | | E(DIHE)=0.000 E(IMPR)=878.891 E(VDW )=96.092 E(CDIH)=435.730 | | E(NOE )=3260.382 E(PLAN)=152.056 | ------------------------------------------------------------------------------- NBONDS: found 12056 intra-atom interactions NBONDS: found 12067 intra-atom interactions NBONDS: found 12091 intra-atom interactions NBONDS: found 12079 intra-atom interactions NBONDS: found 12090 intra-atom interactions NBONDS: found 12106 intra-atom interactions NBONDS: found 12185 intra-atom interactions NBONDS: found 12292 intra-atom interactions NBONDS: found 12366 intra-atom interactions --------------- step= 2800 at 5.60000 ps -------------------------------- | E(kin)+E(total)=16055.757 E(kin)=5832.714 temperature=2890.355 | | Etotal =10223.043 grad(E)=126.562 E(BOND)=1974.613 E(ANGL)=3082.030 | | E(DIHE)=0.000 E(IMPR)=1039.056 E(VDW )=95.777 E(CDIH)=386.006 | | E(NOE )=3409.427 E(PLAN)=236.134 | ------------------------------------------------------------------------------- NBONDS: found 12400 intra-atom interactions NBONDS: found 12510 intra-atom interactions NBONDS: found 12555 intra-atom interactions NBONDS: found 12609 intra-atom interactions NBONDS: found 12568 intra-atom interactions NBONDS: found 12596 intra-atom interactions NBONDS: found 12630 intra-atom interactions NBONDS: found 12702 intra-atom interactions --------------- step= 2900 at 5.80000 ps -------------------------------- | E(kin)+E(total)=15934.555 E(kin)=6162.374 temperature=3053.715 | | Etotal =9772.182 grad(E)=123.231 E(BOND)=2170.506 E(ANGL)=2893.288 | | E(DIHE)=0.000 E(IMPR)=968.945 E(VDW )=103.233 E(CDIH)=406.878 | | E(NOE )=3063.294 E(PLAN)=166.039 | ------------------------------------------------------------------------------- NBONDS: found 12713 intra-atom interactions NBONDS: found 12736 intra-atom interactions NBONDS: found 12741 intra-atom interactions NBONDS: found 12763 intra-atom interactions NBONDS: found 12801 intra-atom interactions NBONDS: found 12881 intra-atom interactions NBONDS: found 12904 intra-atom interactions NBONDS: found 12883 intra-atom interactions NBONDS: found 12879 intra-atom interactions --------------- step= 3000 at 6.00000 ps -------------------------------- | E(kin)+E(total)=15934.510 E(kin)=6131.926 temperature=3038.627 | | Etotal =9802.585 grad(E)=123.205 E(BOND)=1938.791 E(ANGL)=2979.897 | | E(DIHE)=0.000 E(IMPR)=982.331 E(VDW )=105.477 E(CDIH)=467.058 | | E(NOE )=3137.784 E(PLAN)=191.246 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> constraints inter (all) (all) weights * 1 dihe 1 impr 1 vdw 0.003 end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep1 time=$high_timestep iasvel=current firstt=$init_t DYNAmics> tcoup=true tbath=$init_t nprint=100 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 12881 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=24786.039 E(kin)=6131.926 temperature=3038.627 | | Etotal =18654.113 grad(E)=304.321 E(BOND)=4846.979 E(ANGL)=7449.741 | | E(DIHE)=0.000 E(IMPR)=2455.828 E(VDW )=105.477 E(CDIH)=467.058 | | E(NOE )=3137.784 E(PLAN)=191.246 | ------------------------------------------------------------------------------- NBONDS: found 12864 intra-atom interactions NBONDS: found 12932 intra-atom interactions NBONDS: found 12963 intra-atom interactions NBONDS: found 12929 intra-atom interactions NBONDS: found 13022 intra-atom interactions NBONDS: found 12997 intra-atom interactions NBONDS: found 13016 intra-atom interactions NBONDS: found 12957 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=18754.947 E(kin)=6406.397 temperature=3174.639 | | Etotal =12348.550 grad(E)=214.167 E(BOND)=2374.760 E(ANGL)=4117.533 | | E(DIHE)=0.000 E(IMPR)=1208.839 E(VDW )=105.602 E(CDIH)=636.391 | | E(NOE )=3729.233 E(PLAN)=176.192 | ------------------------------------------------------------------------------- NBONDS: found 13028 intra-atom interactions NBONDS: found 13064 intra-atom interactions NBONDS: found 13139 intra-atom interactions NBONDS: found 13155 intra-atom interactions NBONDS: found 13155 intra-atom interactions NBONDS: found 13106 intra-atom interactions NBONDS: found 13075 intra-atom interactions NBONDS: found 13055 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=17668.699 E(kin)=6206.800 temperature=3075.730 | | Etotal =11461.900 grad(E)=202.331 E(BOND)=2259.685 E(ANGL)=3886.650 | | E(DIHE)=0.000 E(IMPR)=1089.251 E(VDW )=101.912 E(CDIH)=497.892 | | E(NOE )=3414.152 E(PLAN)=212.357 | ------------------------------------------------------------------------------- NBONDS: found 12984 intra-atom interactions NBONDS: found 12975 intra-atom interactions NBONDS: found 12993 intra-atom interactions NBONDS: found 12926 intra-atom interactions NBONDS: found 12979 intra-atom interactions NBONDS: found 12925 intra-atom interactions NBONDS: found 12853 intra-atom interactions NBONDS: found 12787 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=17274.829 E(kin)=5949.834 temperature=2948.393 | | Etotal =11324.995 grad(E)=205.747 E(BOND)=2211.460 E(ANGL)=3963.804 | | E(DIHE)=0.000 E(IMPR)=1029.795 E(VDW )=101.899 E(CDIH)=583.408 | | E(NOE )=3232.584 E(PLAN)=202.046 | ------------------------------------------------------------------------------- NBONDS: found 12701 intra-atom interactions NBONDS: found 12698 intra-atom interactions NBONDS: found 12695 intra-atom interactions NBONDS: found 12619 intra-atom interactions NBONDS: found 12636 intra-atom interactions NBONDS: found 12742 intra-atom interactions NBONDS: found 12769 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=16816.575 E(kin)=6116.566 temperature=3031.015 | | Etotal =10700.009 grad(E)=198.777 E(BOND)=1940.615 E(ANGL)=3839.066 | | E(DIHE)=0.000 E(IMPR)=912.088 E(VDW )=100.555 E(CDIH)=554.354 | | E(NOE )=3213.896 E(PLAN)=139.435 | ------------------------------------------------------------------------------- NBONDS: found 12773 intra-atom interactions NBONDS: found 12845 intra-atom interactions NBONDS: found 12875 intra-atom interactions NBONDS: found 12903 intra-atom interactions NBONDS: found 12942 intra-atom interactions NBONDS: found 12970 intra-atom interactions NBONDS: found 13046 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=17019.600 E(kin)=5679.364 temperature=2814.363 | | Etotal =11340.237 grad(E)=205.193 E(BOND)=2202.916 E(ANGL)=3945.379 | | E(DIHE)=0.000 E(IMPR)=1006.655 E(VDW )=106.541 E(CDIH)=624.888 | | E(NOE )=3308.989 E(PLAN)=144.869 | ------------------------------------------------------------------------------- NBONDS: found 13085 intra-atom interactions NBONDS: found 13125 intra-atom interactions NBONDS: found 13035 intra-atom interactions NBONDS: found 12958 intra-atom interactions NBONDS: found 12829 intra-atom interactions NBONDS: found 12806 intra-atom interactions NBONDS: found 12759 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=17230.922 E(kin)=6188.128 temperature=3066.477 | | Etotal =11042.794 grad(E)=203.147 E(BOND)=2289.270 E(ANGL)=3418.564 | | E(DIHE)=0.000 E(IMPR)=951.608 E(VDW )=99.245 E(CDIH)=612.239 | | E(NOE )=3537.918 E(PLAN)=133.950 | ------------------------------------------------------------------------------- NBONDS: found 12643 intra-atom interactions NBONDS: found 12601 intra-atom interactions NBONDS: found 12630 intra-atom interactions NBONDS: found 12526 intra-atom interactions NBONDS: found 12440 intra-atom interactions NBONDS: found 12447 intra-atom interactions NBONDS: found 12325 intra-atom interactions NBONDS: found 12263 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=16810.274 E(kin)=6089.709 temperature=3017.706 | | Etotal =10720.566 grad(E)=204.086 E(BOND)=2134.626 E(ANGL)=3301.842 | | E(DIHE)=0.000 E(IMPR)=960.303 E(VDW )=92.024 E(CDIH)=703.842 | | E(NOE )=3398.518 E(PLAN)=129.411 | ------------------------------------------------------------------------------- NBONDS: found 12205 intra-atom interactions NBONDS: found 12181 intra-atom interactions NBONDS: found 12230 intra-atom interactions NBONDS: found 12183 intra-atom interactions NBONDS: found 12111 intra-atom interactions CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> if ($image=1) then NEXTCD: condition evaluated as true X-PLOR> vector do (store7=x) (all) ! Store first image in stores. SELRPN: 677 atoms have been selected out of 677 X-PLOR> vector do (store8=y) (all) SELRPN: 677 atoms have been selected out of 677 X-PLOR> vector do (store9=z) (all) SELRPN: 677 atoms have been selected out of 677 X-PLOR> vector do (store4=vx) (all) SELRPN: 677 atoms have been selected out of 677 X-PLOR> vector do (store5=vy) (all) SELRPN: 677 atoms have been selected out of 677 X-PLOR> vector do (store6=vz) (all) SELRPN: 677 atoms have been selected out of 677 X-PLOR> end if X-PLOR> X-PLOR>end loop imag X-PLOR>for $image in (1 -1) loop imag FOR LOOP: symbol IMAGE set to -1.00000 (real) X-PLOR> X-PLOR> coordinates initialize end COOR: selected main coordinates initialized X-PLOR> coordinates COOR>REMARK FILENAME="/csb/pbm/0/dcs/ws/xplor/italy2/dg.pdb" COOR>REMARK DATE:17-Aug-96 18:01:14 created by user: COOR>ATOM 1 P GUA 1 13.912 3.781 -7.514 1.00 0.00 A COOR>ATOM 2 O1P GUA 1 12.584 4.792 -8.003 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 = 2.2251 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.8150 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.2665 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.3947 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.2628 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.3267 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.6625 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.1914 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.6765 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.0977 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.2473 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.0217 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.6847 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.1339 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.4773 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.5034 R.m.s. diff. between fitted set and comp. set for selected atoms = 1.9443 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.0473 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.7238 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.1352 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.9340 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 14812 intra-atom interactions NBONDS: found 14886 intra-atom interactions NBONDS: found 15024 intra-atom interactions NBONDS: found 15113 intra-atom interactions NBONDS: found 15371 intra-atom interactions NBONDS: found 15531 intra-atom interactions --------------- cycle= 10 ------ stepsize= 0.0001 ----------------------- | Etotal =121912.429 grad(E)=326.302 E(BOND)=13898.439 E(VDW )=11780.224 | | E(CDIH)=4814.003 E(NOE )=90659.417 E(PLAN)=760.346 | ------------------------------------------------------------------------------- NBONDS: found 15605 intra-atom interactions NBONDS: found 15677 intra-atom interactions NBONDS: found 15694 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0001 ----------------------- | Etotal =69312.701 grad(E)=150.682 E(BOND)=4372.683 E(VDW )=8407.367 | | E(CDIH)=3692.243 E(NOE )=52203.535 E(PLAN)=636.873 | ------------------------------------------------------------------------------- NBONDS: found 15757 intra-atom interactions NBONDS: found 15757 intra-atom interactions --------------- cycle= 30 ------ stepsize= 0.0002 ----------------------- | Etotal =49305.466 grad(E)=148.109 E(BOND)=2555.396 E(VDW )=6107.785 | | E(CDIH)=3138.156 E(NOE )=36972.753 E(PLAN)=531.376 | ------------------------------------------------------------------------------- NBONDS: found 15714 intra-atom interactions NBONDS: found 15658 intra-atom interactions --------------- cycle= 40 ------ stepsize= 0.0001 ----------------------- | Etotal =39234.867 grad(E)=92.213 E(BOND)=1530.948 E(VDW )=4260.891 | | E(CDIH)=2557.094 E(NOE )=30417.157 E(PLAN)=468.777 | ------------------------------------------------------------------------------- NBONDS: found 15561 intra-atom interactions --------------- cycle= 50 ------ stepsize= 0.0002 ----------------------- | Etotal =32806.727 grad(E)=89.425 E(BOND)=1468.915 E(VDW )=3080.882 | | E(CDIH)=2171.205 E(NOE )=25640.370 E(PLAN)=445.356 | ------------------------------------------------------------------------------- NBONDS: found 15447 intra-atom interactions NBONDS: found 15420 intra-atom interactions --------------- cycle= 60 ------ stepsize= 0.0001 ----------------------- | Etotal =28031.978 grad(E)=66.273 E(BOND)=805.526 E(VDW )=2308.711 | | E(CDIH)=2103.041 E(NOE )=22404.854 E(PLAN)=409.845 | ------------------------------------------------------------------------------- NBONDS: found 15343 intra-atom interactions NBONDS: found 15260 intra-atom interactions --------------- cycle= 70 ------ stepsize= 0.0002 ----------------------- | Etotal =24230.920 grad(E)=63.705 E(BOND)=761.932 E(VDW )=1890.450 | | E(CDIH)=1713.613 E(NOE )=19557.244 E(PLAN)=307.682 | ------------------------------------------------------------------------------- NBONDS: found 15178 intra-atom interactions --------------- cycle= 80 ------ stepsize= 0.0002 ----------------------- | Etotal =21533.706 grad(E)=51.462 E(BOND)=513.885 E(VDW )=1520.483 | | E(CDIH)=1615.878 E(NOE )=17587.989 E(PLAN)=295.471 | ------------------------------------------------------------------------------- NBONDS: found 15109 intra-atom interactions --------------- cycle= 90 ------ stepsize= 0.0002 ----------------------- | Etotal =19332.728 grad(E)=46.004 E(BOND)=480.656 E(VDW )=1187.830 | | E(CDIH)=1385.210 E(NOE )=15993.136 E(PLAN)=285.897 | ------------------------------------------------------------------------------- NBONDS: found 15030 intra-atom interactions NBONDS: found 14820 intra-atom interactions NBONDS: found 15019 intra-atom interactions --------------- cycle= 100 ------ stepsize= 0.0000 ----------------------- | Etotal =17786.889 grad(E)=50.231 E(BOND)=477.997 E(VDW )=1136.777 | | E(CDIH)=1248.487 E(NOE )=14654.687 E(PLAN)=268.942 | ------------------------------------------------------------------------------- NBONDS: found 14939 intra-atom interactions NBONDS: found 14855 intra-atom interactions NBONDS: found 14920 intra-atom interactions NBONDS: found 14836 intra-atom interactions --------------- cycle= 110 ------ stepsize= 0.0013 ----------------------- | Etotal =41052.341 grad(E)=557.559 E(BOND)=23178.360 E(VDW )=1541.750 | | E(CDIH)=2169.281 E(NOE )=13896.740 E(PLAN)=266.210 | ------------------------------------------------------------------------------- NBONDS: found 14912 intra-atom interactions --------------- cycle= 120 ------ stepsize= 0.0000 ----------------------- | Etotal =15481.071 grad(E)=34.116 E(BOND)=292.116 E(VDW )=756.878 | | E(CDIH)=1259.614 E(NOE )=12917.561 E(PLAN)=254.902 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= 0.0000 ----------------------- | Etotal =15395.397 grad(E)=25.770 E(BOND)=257.244 E(VDW )=748.630 | | E(CDIH)=1249.494 E(NOE )=12885.126 E(PLAN)=254.902 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= 0.0000 ----------------------- | Etotal =15390.894 grad(E)=25.379 E(BOND)=255.838 E(VDW )=748.161 | | E(CDIH)=1248.877 E(NOE )=12883.116 E(PLAN)=254.902 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0000 ----------------------- | Etotal =15642.095 grad(E)=57.767 E(BOND)=255.831 E(VDW )=748.158 | | E(CDIH)=1500.098 E(NOE )=12883.106 E(PLAN)=254.902 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= 0.0000 ----------------------- | Etotal =15390.873 grad(E)=25.377 E(BOND)=255.832 E(VDW )=748.158 | | E(CDIH)=1248.874 E(NOE )=12883.107 E(PLAN)=254.902 | ------------------------------------------------------------------------------- --------------- cycle= 170 ------ stepsize= 0.0000 ----------------------- | Etotal =15390.873 grad(E)=25.377 E(BOND)=255.831 E(VDW )=748.158 | | E(CDIH)=1248.874 E(NOE )=12883.107 E(PLAN)=254.902 | ------------------------------------------------------------------------------- %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 14920 intra-atom interactions NBONDS: found 14809 intra-atom interactions --------------- cycle= 10 ------ stepsize= 0.0001 ----------------------- | Etotal =109072.267 grad(E)=314.151 E(BOND)=12465.396 E(ANGL)=73195.209 | | E(VDW )=2304.273 E(CDIH)=2899.675 E(NOE )=17697.213 E(PLAN)=510.501 | ------------------------------------------------------------------------------- NBONDS: found 14749 intra-atom interactions NBONDS: found 14738 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0001 ----------------------- | Etotal =73942.202 grad(E)=206.682 E(BOND)=5065.073 E(ANGL)=38351.618 | | E(VDW )=3325.257 E(CDIH)=3698.266 E(NOE )=22899.395 E(PLAN)=602.593 | ------------------------------------------------------------------------------- NBONDS: found 14689 intra-atom interactions --------------- cycle= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =61615.114 grad(E)=129.278 E(BOND)=3240.189 E(ANGL)=25988.099 | | E(VDW )=3501.922 E(CDIH)=3763.191 E(NOE )=24479.113 E(PLAN)=642.599 | ------------------------------------------------------------------------------- NBONDS: found 14641 intra-atom interactions NBONDS: found 14618 intra-atom interactions --------------- cycle= 40 ------ stepsize= 0.0001 ----------------------- | Etotal =53344.245 grad(E)=97.448 E(BOND)=2909.010 E(ANGL)=21376.536 | | E(VDW )=3239.038 E(CDIH)=3458.153 E(NOE )=21724.723 E(PLAN)=636.785 | ------------------------------------------------------------------------------- NBONDS: found 14526 intra-atom interactions --------------- cycle= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =48243.050 grad(E)=81.069 E(BOND)=2235.141 E(ANGL)=18298.038 | | E(VDW )=2955.445 E(CDIH)=3364.685 E(NOE )=20785.835 E(PLAN)=603.906 | ------------------------------------------------------------------------------- NBONDS: found 14447 intra-atom interactions NBONDS: found 14329 intra-atom interactions --------------- cycle= 60 ------ stepsize= 0.0001 ----------------------- | Etotal =45133.464 grad(E)=66.283 E(BOND)=2020.481 E(ANGL)=16717.002 | | E(VDW )=2511.280 E(CDIH)=3221.399 E(NOE )=20087.488 E(PLAN)=575.814 | ------------------------------------------------------------------------------- NBONDS: found 14265 intra-atom interactions --------------- cycle= 70 ------ stepsize= 0.0001 ----------------------- | Etotal =43262.556 grad(E)=64.702 E(BOND)=1954.919 E(ANGL)=15716.198 | | E(VDW )=2149.708 E(CDIH)=3193.511 E(NOE )=19700.690 E(PLAN)=547.530 | ------------------------------------------------------------------------------- NBONDS: found 14185 intra-atom interactions --------------- cycle= 80 ------ stepsize= 0.0001 ----------------------- | Etotal =41058.904 grad(E)=56.478 E(BOND)=1597.627 E(ANGL)=14751.059 | | E(VDW )=1908.127 E(CDIH)=3177.974 E(NOE )=19098.674 E(PLAN)=525.444 | ------------------------------------------------------------------------------- NBONDS: found 14150 intra-atom interactions NBONDS: found 14148 intra-atom interactions --------------- cycle= 90 ------ stepsize= 0.0001 ----------------------- | Etotal =39374.570 grad(E)=47.031 E(BOND)=1489.304 E(ANGL)=14136.988 | | E(VDW )=1673.408 E(CDIH)=3164.829 E(NOE )=18429.572 E(PLAN)=480.470 | ------------------------------------------------------------------------------- NBONDS: found 14029 intra-atom interactions --------------- cycle= 100 ------ stepsize= 0.0001 ----------------------- | Etotal =38050.190 grad(E)=46.556 E(BOND)=1497.115 E(ANGL)=13612.701 | | E(VDW )=1465.110 E(CDIH)=3187.174 E(NOE )=17855.028 E(PLAN)=433.062 | ------------------------------------------------------------------------------- NBONDS: found 13955 intra-atom interactions --------------- cycle= 110 ------ stepsize= 0.0001 ----------------------- | Etotal =36723.260 grad(E)=43.685 E(BOND)=1404.887 E(ANGL)=12886.833 | | E(VDW )=1397.677 E(CDIH)=3150.906 E(NOE )=17450.674 E(PLAN)=432.283 | ------------------------------------------------------------------------------- NBONDS: found 13908 intra-atom interactions --------------- cycle= 120 ------ stepsize= 0.0001 ----------------------- | Etotal =35601.369 grad(E)=46.189 E(BOND)=1253.686 E(ANGL)=12375.268 | | E(VDW )=1297.940 E(CDIH)=3130.317 E(NOE )=17104.845 E(PLAN)=439.313 | ------------------------------------------------------------------------------- NBONDS: found 13820 intra-atom interactions NBONDS: found 13746 intra-atom interactions --------------- cycle= 130 ------ stepsize= 0.0001 ----------------------- | Etotal =34648.001 grad(E)=40.171 E(BOND)=1203.232 E(ANGL)=11691.412 | | E(VDW )=1316.774 E(CDIH)=3160.664 E(NOE )=16829.351 E(PLAN)=446.568 | ------------------------------------------------------------------------------- NBONDS: found 13596 intra-atom interactions --------------- cycle= 140 ------ stepsize= 0.0001 ----------------------- | Etotal =33881.184 grad(E)=36.354 E(BOND)=1147.772 E(ANGL)=11276.080 | | E(VDW )=1353.987 E(CDIH)=3103.505 E(NOE )=16565.436 E(PLAN)=434.404 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0001 ----------------------- | Etotal =33155.670 grad(E)=35.522 E(BOND)=1140.456 E(ANGL)=10932.625 | | E(VDW )=1293.730 E(CDIH)=3092.164 E(NOE )=16270.271 E(PLAN)=426.426 | ------------------------------------------------------------------------------- NBONDS: found 13514 intra-atom interactions --------------- cycle= 160 ------ stepsize= 0.0001 ----------------------- | Etotal =32589.828 grad(E)=28.322 E(BOND)=1051.584 E(ANGL)=10704.673 | | E(VDW )=1276.366 E(CDIH)=3089.976 E(NOE )=16060.628 E(PLAN)=406.601 | ------------------------------------------------------------------------------- NBONDS: found 13469 intra-atom interactions --------------- cycle= 170 ------ stepsize= 0.0001 ----------------------- | Etotal =32173.081 grad(E)=24.641 E(BOND)=1064.704 E(ANGL)=10530.365 | | E(VDW )=1278.477 E(CDIH)=3085.631 E(NOE )=15831.987 E(PLAN)=381.917 | ------------------------------------------------------------------------------- NBONDS: found 13355 intra-atom interactions --------------- cycle= 180 ------ stepsize= 0.0001 ----------------------- | Etotal =31763.302 grad(E)=26.227 E(BOND)=1072.764 E(ANGL)=10396.530 | | E(VDW )=1278.004 E(CDIH)=3043.992 E(NOE )=15615.588 E(PLAN)=356.424 | ------------------------------------------------------------------------------- NBONDS: found 13237 intra-atom interactions --------------- cycle= 190 ------ stepsize= 0.0001 ----------------------- | Etotal =31377.883 grad(E)=23.601 E(BOND)=1098.259 E(ANGL)=10247.094 | | E(VDW )=1261.092 E(CDIH)=2984.666 E(NOE )=15453.995 E(PLAN)=332.778 | ------------------------------------------------------------------------------- NBONDS: found 13157 intra-atom interactions --------------- cycle= 200 ------ stepsize= 0.0001 ----------------------- | Etotal =30950.648 grad(E)=26.225 E(BOND)=1089.357 E(ANGL)=10210.020 | | E(VDW )=1149.518 E(CDIH)=2935.010 E(NOE )=15255.654 E(PLAN)=311.088 | ------------------------------------------------------------------------------- NBONDS: found 13082 intra-atom interactions --------------- cycle= 210 ------ stepsize= 0.0001 ----------------------- | Etotal =30635.746 grad(E)=21.079 E(BOND)=1056.011 E(ANGL)=10246.416 | | E(VDW )=1082.028 E(CDIH)=2924.500 E(NOE )=15026.673 E(PLAN)=300.118 | ------------------------------------------------------------------------------- --------------- cycle= 220 ------ stepsize= 0.0001 ----------------------- | Etotal =30362.644 grad(E)=22.769 E(BOND)=1052.520 E(ANGL)=10215.088 | | E(VDW )=1070.520 E(CDIH)=2948.306 E(NOE )=14785.156 E(PLAN)=291.053 | ------------------------------------------------------------------------------- NBONDS: found 12991 intra-atom interactions NBONDS: found 12888 intra-atom interactions --------------- cycle= 230 ------ stepsize= 0.0001 ----------------------- | Etotal =30014.301 grad(E)=23.677 E(BOND)=1044.760 E(ANGL)=10328.352 | | E(VDW )=1028.293 E(CDIH)=2985.440 E(NOE )=14336.701 E(PLAN)=290.756 | ------------------------------------------------------------------------------- NBONDS: found 12783 intra-atom interactions NBONDS: found 12731 intra-atom interactions --------------- cycle= 240 ------ stepsize= 0.0001 ----------------------- | Etotal =29457.981 grad(E)=34.335 E(BOND)=1001.840 E(ANGL)=10393.725 | | E(VDW )=1038.949 E(CDIH)=3057.803 E(NOE )=13661.526 E(PLAN)=304.138 | ------------------------------------------------------------------------------- NBONDS: found 12674 intra-atom interactions NBONDS: found 12638 intra-atom interactions --------------- cycle= 250 ------ stepsize= 0.0001 ----------------------- | Etotal =28633.178 grad(E)=45.383 E(BOND)=1002.461 E(ANGL)=10204.427 | | E(VDW )=950.555 E(CDIH)=3041.510 E(NOE )=13115.801 E(PLAN)=318.425 | ------------------------------------------------------------------------------- NBONDS: found 12660 intra-atom interactions --------------- cycle= 260 ------ stepsize= 0.0001 ----------------------- | Etotal =27895.052 grad(E)=35.694 E(BOND)=923.635 E(ANGL)=9843.140 | | E(VDW )=963.463 E(CDIH)=3080.341 E(NOE )=12752.460 E(PLAN)=332.012 | ------------------------------------------------------------------------------- NBONDS: found 12640 intra-atom interactions NBONDS: found 12611 intra-atom interactions --------------- cycle= 270 ------ stepsize= 0.0001 ----------------------- | Etotal =27345.208 grad(E)=25.590 E(BOND)=869.281 E(ANGL)=9634.572 | | E(VDW )=968.700 E(CDIH)=3106.681 E(NOE )=12422.653 E(PLAN)=343.319 | ------------------------------------------------------------------------------- NBONDS: found 12567 intra-atom interactions --------------- cycle= 280 ------ stepsize= 0.0001 ----------------------- | Etotal =26831.125 grad(E)=29.841 E(BOND)=882.301 E(ANGL)=9425.088 | | E(VDW )=874.192 E(CDIH)=3134.752 E(NOE )=12168.468 E(PLAN)=346.324 | ------------------------------------------------------------------------------- NBONDS: found 12554 intra-atom interactions --------------- cycle= 290 ------ stepsize= 0.0001 ----------------------- | Etotal =26443.517 grad(E)=20.809 E(BOND)=812.521 E(ANGL)=9305.825 | | E(VDW )=760.693 E(CDIH)=3180.649 E(NOE )=12020.328 E(PLAN)=363.501 | ------------------------------------------------------------------------------- --------------- cycle= 300 ------ stepsize= 0.0001 ----------------------- | Etotal =26137.048 grad(E)=22.357 E(BOND)=781.337 E(ANGL)=9172.401 | | E(VDW )=731.005 E(CDIH)=3189.122 E(NOE )=11880.457 E(PLAN)=382.726 | ------------------------------------------------------------------------------- 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= 0.109053107E+10 ASSVEL: maxwell distribution CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 -0.00001 velocity [A/ps] : -0.06704 -0.06306 -0.31605 ang. mom. [amu A/ps] : -21246.26548-172583.09924 -28644.85771 kin. ener. [Kcal/mol] : 8.76650 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODIMP: improper type-based parameters retrieved NBONDS: generating intra-molecular exclusion list with mode=-2 MAKINB: mode -2 found 728 exclusions and 0 interactions(1-4) NBONDS: found 12538 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=37150.795 E(kin)=5876.902 temperature=2912.252 | | Etotal =31273.893 grad(E)=91.227 E(BOND)=78.134 E(ANGL)=917.240 | | E(DIHE)=0.000 E(IMPR)=14095.210 E(VDW )=731.005 E(CDIH)=3189.122 | | E(NOE )=11880.457 E(PLAN)=382.726 | ------------------------------------------------------------------------------- NBONDS: found 12542 intra-atom interactions NBONDS: found 12547 intra-atom interactions NBONDS: found 12513 intra-atom interactions NBONDS: found 12491 intra-atom interactions NBONDS: found 12472 intra-atom interactions NBONDS: found 12449 intra-atom interactions NBONDS: found 12344 intra-atom interactions NBONDS: found 12313 intra-atom interactions NBONDS: found 12338 intra-atom interactions NBONDS: found 12269 intra-atom interactions NBONDS: found 12232 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=33408.809 E(kin)=7230.227 temperature=3582.881 | | Etotal =26178.582 grad(E)=73.557 E(BOND)=2995.130 E(ANGL)=5390.522 | | E(DIHE)=0.000 E(IMPR)=7748.467 E(VDW )=441.334 E(CDIH)=1735.838 | | E(NOE )=7629.777 E(PLAN)=237.514 | ------------------------------------------------------------------------------- NBONDS: found 12203 intra-atom interactions NBONDS: found 12180 intra-atom interactions NBONDS: found 12126 intra-atom interactions NBONDS: found 12107 intra-atom interactions NBONDS: found 12010 intra-atom interactions NBONDS: found 11973 intra-atom interactions NBONDS: found 11963 intra-atom interactions NBONDS: found 11919 intra-atom interactions NBONDS: found 11902 intra-atom interactions NBONDS: found 11905 intra-atom interactions NBONDS: found 11872 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=31576.316 E(kin)=6775.331 temperature=3357.461 | | Etotal =24800.985 grad(E)=68.807 E(BOND)=2938.686 E(ANGL)=4770.452 | | E(DIHE)=0.000 E(IMPR)=7255.390 E(VDW )=361.989 E(CDIH)=1617.507 | | E(NOE )=7612.303 E(PLAN)=244.658 | ------------------------------------------------------------------------------- NBONDS: found 11849 intra-atom interactions NBONDS: found 11813 intra-atom interactions NBONDS: found 11794 intra-atom interactions NBONDS: found 11769 intra-atom interactions NBONDS: found 11757 intra-atom interactions NBONDS: found 11724 intra-atom interactions NBONDS: found 11658 intra-atom interactions NBONDS: found 11614 intra-atom interactions NBONDS: found 11487 intra-atom interactions NBONDS: found 11503 intra-atom interactions NBONDS: found 11486 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=30063.915 E(kin)=6443.915 temperature=3193.231 | | Etotal =23620.000 grad(E)=66.627 E(BOND)=2804.110 E(ANGL)=4737.817 | | E(DIHE)=0.000 E(IMPR)=6749.206 E(VDW )=302.711 E(CDIH)=1686.342 | | E(NOE )=7139.280 E(PLAN)=200.533 | ------------------------------------------------------------------------------- NBONDS: found 11470 intra-atom interactions NBONDS: found 11489 intra-atom interactions NBONDS: found 11417 intra-atom interactions NBONDS: found 11396 intra-atom interactions NBONDS: found 11386 intra-atom interactions NBONDS: found 11358 intra-atom interactions NBONDS: found 11339 intra-atom interactions NBONDS: found 11314 intra-atom interactions NBONDS: found 11294 intra-atom interactions NBONDS: found 11318 intra-atom interactions NBONDS: found 11288 intra-atom interactions NBONDS: found 11272 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=29226.045 E(kin)=6531.884 temperature=3236.823 | | Etotal =22694.161 grad(E)=66.130 E(BOND)=2790.441 E(ANGL)=4545.563 | | E(DIHE)=0.000 E(IMPR)=7081.972 E(VDW )=289.252 E(CDIH)=1609.843 | | E(NOE )=6209.669 E(PLAN)=167.420 | ------------------------------------------------------------------------------- NBONDS: found 11250 intra-atom interactions NBONDS: found 11213 intra-atom interactions NBONDS: found 11178 intra-atom interactions NBONDS: found 11176 intra-atom interactions NBONDS: found 11186 intra-atom interactions NBONDS: found 11155 intra-atom interactions NBONDS: found 11165 intra-atom interactions NBONDS: found 11220 intra-atom interactions NBONDS: found 11241 intra-atom interactions NBONDS: found 11237 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=28271.089 E(kin)=6279.456 temperature=3111.734 | | Etotal =21991.634 grad(E)=65.673 E(BOND)=2652.709 E(ANGL)=4400.229 | | E(DIHE)=0.000 E(IMPR)=6653.489 E(VDW )=389.720 E(CDIH)=1595.473 | | E(NOE )=6118.774 E(PLAN)=181.239 | ------------------------------------------------------------------------------- NBONDS: found 11223 intra-atom interactions NBONDS: found 11275 intra-atom interactions NBONDS: found 11303 intra-atom interactions NBONDS: found 11324 intra-atom interactions NBONDS: found 11346 intra-atom interactions NBONDS: found 11280 intra-atom interactions NBONDS: found 11276 intra-atom interactions NBONDS: found 11278 intra-atom interactions NBONDS: found 11292 intra-atom interactions NBONDS: found 11264 intra-atom interactions NBONDS: found 11249 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=27579.480 E(kin)=6379.433 temperature=3161.277 | | Etotal =21200.047 grad(E)=66.125 E(BOND)=2689.795 E(ANGL)=4565.719 | | E(DIHE)=0.000 E(IMPR)=6883.706 E(VDW )=441.585 E(CDIH)=1227.418 | | E(NOE )=5202.623 E(PLAN)=189.200 | ------------------------------------------------------------------------------- NBONDS: found 11239 intra-atom interactions NBONDS: found 11274 intra-atom interactions NBONDS: found 11232 intra-atom interactions NBONDS: found 11207 intra-atom interactions NBONDS: found 11216 intra-atom interactions NBONDS: found 11244 intra-atom interactions NBONDS: found 11248 intra-atom interactions NBONDS: found 11221 intra-atom interactions NBONDS: found 11243 intra-atom interactions NBONDS: found 11309 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=27169.917 E(kin)=6145.975 temperature=3045.589 | | Etotal =21023.941 grad(E)=67.203 E(BOND)=2391.256 E(ANGL)=4320.103 | | E(DIHE)=0.000 E(IMPR)=6893.806 E(VDW )=370.340 E(CDIH)=1414.347 | | E(NOE )=5405.360 E(PLAN)=228.729 | ------------------------------------------------------------------------------- NBONDS: found 11319 intra-atom interactions NBONDS: found 11382 intra-atom interactions NBONDS: found 11363 intra-atom interactions NBONDS: found 11338 intra-atom interactions NBONDS: found 11300 intra-atom interactions CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> constraints inter (all) (all) weights * 0.2 dihe 0.1 impr 0.1 vdw 20 end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep1 time=$high_timestep iasvel=current firstt=$init_t DYNAmics> tcoup=true tbath=$init_t nprint=100 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 NBONDS: generating intra-molecular exclusion list with mode=-2 MAKINB: mode -2 found 728 exclusions and 0 interactions(1-4) NBONDS: found 11328 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=40762.304 E(kin)=6045.814 temperature=2995.955 | | Etotal =34716.490 grad(E)=121.767 E(BOND)=5076.571 E(ANGL)=8763.613 | | E(DIHE)=0.000 E(IMPR)=13628.399 E(VDW )=280.968 E(CDIH)=1358.522 | | E(NOE )=5311.854 E(PLAN)=296.563 | ------------------------------------------------------------------------------- NBONDS: found 11381 intra-atom interactions NBONDS: found 11442 intra-atom interactions NBONDS: found 11454 intra-atom interactions NBONDS: found 11408 intra-atom interactions NBONDS: found 11398 intra-atom interactions NBONDS: found 11371 intra-atom interactions NBONDS: found 11334 intra-atom interactions NBONDS: found 11300 intra-atom interactions NBONDS: found 11264 intra-atom interactions NBONDS: found 11200 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=36224.469 E(kin)=6662.303 temperature=3301.451 | | Etotal =29562.166 grad(E)=95.582 E(BOND)=3353.977 E(ANGL)=5858.682 | | E(DIHE)=0.000 E(IMPR)=11624.434 E(VDW )=549.048 E(CDIH)=1665.093 | | E(NOE )=6215.516 E(PLAN)=295.417 | ------------------------------------------------------------------------------- NBONDS: found 11167 intra-atom interactions NBONDS: found 11195 intra-atom interactions NBONDS: found 11188 intra-atom interactions NBONDS: found 11214 intra-atom interactions NBONDS: found 11249 intra-atom interactions NBONDS: found 11262 intra-atom interactions NBONDS: found 11250 intra-atom interactions NBONDS: found 11289 intra-atom interactions NBONDS: found 11316 intra-atom interactions NBONDS: found 11337 intra-atom interactions NBONDS: found 11345 intra-atom interactions NBONDS: found 11336 intra-atom interactions NBONDS: found 11318 intra-atom interactions NBONDS: found 11303 intra-atom interactions NBONDS: found 11324 intra-atom interactions NBONDS: found 11301 intra-atom interactions NBONDS: found 11308 intra-atom interactions NBONDS: found 11322 intra-atom interactions NBONDS: found 11317 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=37107.540 E(kin)=6652.570 temperature=3296.628 | | Etotal =30454.970 grad(E)=103.090 E(BOND)=3095.788 E(ANGL)=6519.451 | | E(DIHE)=0.000 E(IMPR)=11841.396 E(VDW )=639.852 E(CDIH)=1466.998 | | E(NOE )=6651.844 E(PLAN)=239.641 | ------------------------------------------------------------------------------- NBONDS: found 11303 intra-atom interactions NBONDS: found 11261 intra-atom interactions NBONDS: found 11244 intra-atom interactions NBONDS: found 11203 intra-atom interactions NBONDS: found 11227 intra-atom interactions NBONDS: found 11215 intra-atom interactions NBONDS: found 11199 intra-atom interactions NBONDS: found 11187 intra-atom interactions NBONDS: found 11164 intra-atom interactions NBONDS: found 11148 intra-atom interactions NBONDS: found 11108 intra-atom interactions NBONDS: found 11083 intra-atom interactions NBONDS: found 11079 intra-atom interactions NBONDS: found 11055 intra-atom interactions NBONDS: found 11021 intra-atom interactions NBONDS: found 11030 intra-atom interactions NBONDS: found 11036 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=35147.095 E(kin)=6991.513 temperature=3464.588 | | Etotal =28155.582 grad(E)=96.910 E(BOND)=3301.959 E(ANGL)=5283.387 | | E(DIHE)=0.000 E(IMPR)=11226.032 E(VDW )=457.865 E(CDIH)=1512.064 | | E(NOE )=6214.632 E(PLAN)=159.643 | ------------------------------------------------------------------------------- NBONDS: found 11010 intra-atom interactions NBONDS: found 11037 intra-atom interactions NBONDS: found 11033 intra-atom interactions NBONDS: found 11098 intra-atom interactions NBONDS: found 11128 intra-atom interactions NBONDS: found 11172 intra-atom interactions NBONDS: found 11257 intra-atom interactions NBONDS: found 11314 intra-atom interactions NBONDS: found 11374 intra-atom interactions NBONDS: found 11373 intra-atom interactions NBONDS: found 11384 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=33680.504 E(kin)=6289.754 temperature=3116.837 | | Etotal =27390.750 grad(E)=99.635 E(BOND)=2737.626 E(ANGL)=5773.843 | | E(DIHE)=0.000 E(IMPR)=10365.888 E(VDW )=569.482 E(CDIH)=1577.390 | | E(NOE )=6184.113 E(PLAN)=182.408 | ------------------------------------------------------------------------------- NBONDS: found 11370 intra-atom interactions NBONDS: found 11398 intra-atom interactions NBONDS: found 11418 intra-atom interactions NBONDS: found 11467 intra-atom interactions NBONDS: found 11457 intra-atom interactions NBONDS: found 11475 intra-atom interactions NBONDS: found 11473 intra-atom interactions NBONDS: found 11487 intra-atom interactions NBONDS: found 11486 intra-atom interactions NBONDS: found 11508 intra-atom interactions NBONDS: found 11503 intra-atom interactions NBONDS: found 11479 intra-atom interactions NBONDS: found 11488 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=32871.191 E(kin)=6345.803 temperature=3144.612 | | Etotal =26525.388 grad(E)=92.825 E(BOND)=2677.268 E(ANGL)=5146.389 | | E(DIHE)=0.000 E(IMPR)=10709.497 E(VDW )=410.885 E(CDIH)=1390.728 | | E(NOE )=6031.614 E(PLAN)=159.008 | ------------------------------------------------------------------------------- NBONDS: found 11481 intra-atom interactions NBONDS: found 11486 intra-atom interactions NBONDS: found 11492 intra-atom interactions NBONDS: found 11505 intra-atom interactions NBONDS: found 11529 intra-atom interactions NBONDS: found 11503 intra-atom interactions NBONDS: found 11491 intra-atom interactions NBONDS: found 11514 intra-atom interactions NBONDS: found 11505 intra-atom interactions NBONDS: found 11502 intra-atom interactions NBONDS: found 11518 intra-atom interactions NBONDS: found 11545 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=32847.424 E(kin)=6010.591 temperature=2978.500 | | Etotal =26836.833 grad(E)=99.852 E(BOND)=2952.011 E(ANGL)=5497.728 | | E(DIHE)=0.000 E(IMPR)=10661.776 E(VDW )=317.996 E(CDIH)=1421.362 | | E(NOE )=5794.199 E(PLAN)=191.761 | ------------------------------------------------------------------------------- NBONDS: found 11488 intra-atom interactions NBONDS: found 11471 intra-atom interactions NBONDS: found 11553 intra-atom interactions NBONDS: found 11558 intra-atom interactions NBONDS: found 11533 intra-atom interactions NBONDS: found 11512 intra-atom interactions NBONDS: found 11547 intra-atom interactions NBONDS: found 11558 intra-atom interactions NBONDS: found 11571 intra-atom interactions NBONDS: found 11573 intra-atom interactions NBONDS: found 11598 intra-atom interactions NBONDS: found 11610 intra-atom interactions NBONDS: found 11607 intra-atom interactions NBONDS: found 11615 intra-atom interactions NBONDS: found 11637 intra-atom interactions NBONDS: found 11629 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=33367.102 E(kin)=6601.009 temperature=3271.077 | | Etotal =26766.092 grad(E)=95.576 E(BOND)=2859.617 E(ANGL)=5440.212 | | E(DIHE)=0.000 E(IMPR)=10775.427 E(VDW )=513.585 E(CDIH)=1261.882 | | E(NOE )=5749.632 E(PLAN)=165.737 | ------------------------------------------------------------------------------- NBONDS: found 11657 intra-atom interactions NBONDS: found 11674 intra-atom interactions NBONDS: found 11629 intra-atom interactions NBONDS: found 11607 intra-atom interactions NBONDS: found 11623 intra-atom interactions NBONDS: found 11678 intra-atom interactions CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> constraints inter (all) (all) weights * 0.2 dihe 0.2 impr 0.2 vdw 0.01 end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> parameter nbonds repel=0.9 end end X-PLOR> dynamics verlet DYNAmics> nstep=$nstep1 time=$high_timestep iasvel=current firstt=$init_t DYNAmics> tcoup=true tbath=$init_t nprint=100 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-2 MAKINB: mode -2 found 728 exclusions and 0 interactions(1-4) NBONDS: found 11653 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=43712.827 E(kin)=6354.179 temperature=3148.762 | | Etotal =37358.648 grad(E)=110.068 E(BOND)=2761.392 E(ANGL)=5245.468 | | E(DIHE)=0.000 E(IMPR)=22089.896 E(VDW )=334.394 E(CDIH)=1316.908 | | E(NOE )=5436.606 E(PLAN)=173.984 | ------------------------------------------------------------------------------- NBONDS: found 11675 intra-atom interactions NBONDS: found 11679 intra-atom interactions NBONDS: found 11662 intra-atom interactions NBONDS: found 11702 intra-atom interactions NBONDS: found 11720 intra-atom interactions NBONDS: found 11754 intra-atom interactions NBONDS: found 11808 intra-atom interactions NBONDS: found 11798 intra-atom interactions NBONDS: found 11823 intra-atom interactions NBONDS: found 11869 intra-atom interactions NBONDS: found 11951 intra-atom interactions NBONDS: found 11995 intra-atom interactions NBONDS: found 12026 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=38023.665 E(kin)=8067.341 temperature=3997.706 | | Etotal =29956.323 grad(E)=100.961 E(BOND)=3198.743 E(ANGL)=8669.613 | | E(DIHE)=0.000 E(IMPR)=7161.654 E(VDW )=417.226 E(CDIH)=2228.439 | | E(NOE )=8057.911 E(PLAN)=222.738 | ------------------------------------------------------------------------------- NBONDS: found 12090 intra-atom interactions NBONDS: found 12155 intra-atom interactions NBONDS: found 12188 intra-atom interactions NBONDS: found 12190 intra-atom interactions NBONDS: found 12232 intra-atom interactions NBONDS: found 12311 intra-atom interactions NBONDS: found 12351 intra-atom interactions NBONDS: found 12417 intra-atom interactions NBONDS: found 12450 intra-atom interactions NBONDS: found 12484 intra-atom interactions NBONDS: found 12539 intra-atom interactions NBONDS: found 12521 intra-atom interactions NBONDS: found 12593 intra-atom interactions NBONDS: found 12649 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=34397.865 E(kin)=7636.131 temperature=3784.024 | | Etotal =26761.734 grad(E)=106.417 E(BOND)=3385.943 E(ANGL)=8360.790 | | E(DIHE)=0.000 E(IMPR)=3882.393 E(VDW )=472.199 E(CDIH)=2202.129 | | E(NOE )=8217.557 E(PLAN)=240.723 | ------------------------------------------------------------------------------- NBONDS: found 12714 intra-atom interactions NBONDS: found 12788 intra-atom interactions NBONDS: found 12829 intra-atom interactions NBONDS: found 12891 intra-atom interactions NBONDS: found 12929 intra-atom interactions NBONDS: found 12953 intra-atom interactions NBONDS: found 12944 intra-atom interactions NBONDS: found 12980 intra-atom interactions NBONDS: found 12960 intra-atom interactions NBONDS: found 12965 intra-atom interactions NBONDS: found 12974 intra-atom interactions NBONDS: found 13027 intra-atom interactions NBONDS: found 13048 intra-atom interactions NBONDS: found 13065 intra-atom interactions NBONDS: found 13092 intra-atom interactions NBONDS: found 13157 intra-atom interactions NBONDS: found 13174 intra-atom interactions NBONDS: found 13171 intra-atom interactions NBONDS: found 13158 intra-atom interactions NBONDS: found 13190 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=36202.659 E(kin)=9134.751 temperature=4526.652 | | Etotal =27067.908 grad(E)=123.171 E(BOND)=5088.759 E(ANGL)=8745.655 | | E(DIHE)=0.000 E(IMPR)=2752.583 E(VDW )=491.120 E(CDIH)=1830.878 | | E(NOE )=7985.344 E(PLAN)=173.569 | ------------------------------------------------------------------------------- NBONDS: found 13222 intra-atom interactions NBONDS: found 13239 intra-atom interactions NBONDS: found 13265 intra-atom interactions NBONDS: found 13263 intra-atom interactions NBONDS: found 13263 intra-atom interactions NBONDS: found 13285 intra-atom interactions NBONDS: found 13290 intra-atom interactions NBONDS: found 13305 intra-atom interactions NBONDS: found 13325 intra-atom interactions NBONDS: found 13323 intra-atom interactions NBONDS: found 13293 intra-atom interactions NBONDS: found 13289 intra-atom interactions NBONDS: found 13289 intra-atom interactions NBONDS: found 13267 intra-atom interactions NBONDS: found 13281 intra-atom interactions NBONDS: found 13277 intra-atom interactions NBONDS: found 13302 intra-atom interactions NBONDS: found 13334 intra-atom interactions NBONDS: found 13353 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=30480.474 E(kin)=7016.795 temperature=3477.117 | | Etotal =23463.679 grad(E)=102.329 E(BOND)=3690.890 E(ANGL)=7377.114 | | E(DIHE)=0.000 E(IMPR)=1801.712 E(VDW )=512.543 E(CDIH)=2091.156 | | E(NOE )=7727.313 E(PLAN)=262.951 | ------------------------------------------------------------------------------- NBONDS: found 13338 intra-atom interactions NBONDS: found 13364 intra-atom interactions NBONDS: found 13390 intra-atom interactions NBONDS: found 13379 intra-atom interactions NBONDS: found 13388 intra-atom interactions NBONDS: found 13402 intra-atom interactions NBONDS: found 13429 intra-atom interactions NBONDS: found 13456 intra-atom interactions NBONDS: found 13472 intra-atom interactions NBONDS: found 13494 intra-atom interactions NBONDS: found 13510 intra-atom interactions NBONDS: found 13495 intra-atom interactions NBONDS: found 13488 intra-atom interactions NBONDS: found 13482 intra-atom interactions NBONDS: found 13470 intra-atom interactions NBONDS: found 13493 intra-atom interactions NBONDS: found 13465 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=29704.766 E(kin)=6914.589 temperature=3426.469 | | Etotal =22790.176 grad(E)=99.000 E(BOND)=3640.525 E(ANGL)=6899.378 | | E(DIHE)=0.000 E(IMPR)=1968.474 E(VDW )=528.163 E(CDIH)=2302.661 | | E(NOE )=7258.879 E(PLAN)=192.097 | ------------------------------------------------------------------------------- NBONDS: found 13445 intra-atom interactions NBONDS: found 13449 intra-atom interactions NBONDS: found 13475 intra-atom interactions NBONDS: found 13518 intra-atom interactions NBONDS: found 13523 intra-atom interactions NBONDS: found 13513 intra-atom interactions NBONDS: found 13501 intra-atom interactions NBONDS: found 13514 intra-atom interactions NBONDS: found 13508 intra-atom interactions NBONDS: found 13505 intra-atom interactions NBONDS: found 13522 intra-atom interactions NBONDS: found 13487 intra-atom interactions NBONDS: found 13485 intra-atom interactions NBONDS: found 13455 intra-atom interactions NBONDS: found 13430 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=29119.060 E(kin)=6869.027 temperature=3403.891 | | Etotal =22250.033 grad(E)=103.834 E(BOND)=3101.322 E(ANGL)=6570.855 | | E(DIHE)=0.000 E(IMPR)=2100.074 E(VDW )=516.654 E(CDIH)=2360.012 | | E(NOE )=7359.284 E(PLAN)=241.832 | ------------------------------------------------------------------------------- NBONDS: found 13444 intra-atom interactions NBONDS: found 13468 intra-atom interactions NBONDS: found 13467 intra-atom interactions NBONDS: found 13451 intra-atom interactions NBONDS: found 13441 intra-atom interactions NBONDS: found 13411 intra-atom interactions NBONDS: found 13413 intra-atom interactions NBONDS: found 13466 intra-atom interactions NBONDS: found 13510 intra-atom interactions NBONDS: found 13527 intra-atom interactions NBONDS: found 13531 intra-atom interactions NBONDS: found 13488 intra-atom interactions NBONDS: found 13504 intra-atom interactions NBONDS: found 13506 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=28889.215 E(kin)=6464.381 temperature=3203.372 | | Etotal =22424.834 grad(E)=105.802 E(BOND)=3097.539 E(ANGL)=6649.484 | | E(DIHE)=0.000 E(IMPR)=2092.055 E(VDW )=510.413 E(CDIH)=1845.839 | | E(NOE )=7990.749 E(PLAN)=238.756 | ------------------------------------------------------------------------------- NBONDS: found 13492 intra-atom interactions NBONDS: found 13499 intra-atom interactions NBONDS: found 13485 intra-atom interactions NBONDS: found 13491 intra-atom interactions NBONDS: found 13462 intra-atom interactions NBONDS: found 13445 intra-atom interactions CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> constraints inter (all) (all) weights * 0.4 dihe 0.4 impr 0.4 vdw 0.003 end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> parameter nbonds nbxmod=-3 end end X-PLOR> dynamics verlet DYNAmics> nstep=$nstep2 time=$high_timestep iasvel=current firstt=$init_t DYNAmics> tcoup=true tbath=$init_t nprint=100 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 12149 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=39283.039 E(kin)=6488.843 temperature=3215.494 | | Etotal =32794.196 grad(E)=202.689 E(BOND)=7067.274 E(ANGL)=12730.348 | | E(DIHE)=0.000 E(IMPR)=3046.776 E(VDW )=96.235 E(CDIH)=1991.723 | | E(NOE )=7600.534 E(PLAN)=261.306 | ------------------------------------------------------------------------------- NBONDS: found 12111 intra-atom interactions NBONDS: found 12147 intra-atom interactions NBONDS: found 12165 intra-atom interactions NBONDS: found 12201 intra-atom interactions NBONDS: found 12256 intra-atom interactions NBONDS: found 12263 intra-atom interactions NBONDS: found 12281 intra-atom interactions NBONDS: found 12340 intra-atom interactions NBONDS: found 12407 intra-atom interactions NBONDS: found 12412 intra-atom interactions NBONDS: found 12439 intra-atom interactions NBONDS: found 12468 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=34192.725 E(kin)=7001.719 temperature=3469.646 | | Etotal =27191.006 grad(E)=145.176 E(BOND)=3815.205 E(ANGL)=9371.441 | | E(DIHE)=0.000 E(IMPR)=1934.403 E(VDW )=98.560 E(CDIH)=2402.800 | | E(NOE )=9334.219 E(PLAN)=234.379 | ------------------------------------------------------------------------------- NBONDS: found 12475 intra-atom interactions NBONDS: found 12546 intra-atom interactions NBONDS: found 12502 intra-atom interactions NBONDS: found 12512 intra-atom interactions NBONDS: found 12533 intra-atom interactions NBONDS: found 12592 intra-atom interactions NBONDS: found 12535 intra-atom interactions NBONDS: found 12561 intra-atom interactions NBONDS: found 12629 intra-atom interactions NBONDS: found 12669 intra-atom interactions NBONDS: found 12704 intra-atom interactions NBONDS: found 12757 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=32405.204 E(kin)=6109.127 temperature=3027.329 | | Etotal =26296.077 grad(E)=145.053 E(BOND)=3908.940 E(ANGL)=8949.471 | | E(DIHE)=0.000 E(IMPR)=1568.796 E(VDW )=103.369 E(CDIH)=2006.144 | | E(NOE )=9476.951 E(PLAN)=282.406 | ------------------------------------------------------------------------------- NBONDS: found 12772 intra-atom interactions NBONDS: found 12778 intra-atom interactions NBONDS: found 12797 intra-atom interactions NBONDS: found 12803 intra-atom interactions NBONDS: found 12808 intra-atom interactions NBONDS: found 12806 intra-atom interactions NBONDS: found 12802 intra-atom interactions NBONDS: found 12772 intra-atom interactions NBONDS: found 12804 intra-atom interactions NBONDS: found 12835 intra-atom interactions NBONDS: found 12869 intra-atom interactions NBONDS: found 12827 intra-atom interactions NBONDS: found 12782 intra-atom interactions NBONDS: found 12756 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=31748.938 E(kin)=5999.253 temperature=2972.882 | | Etotal =25749.685 grad(E)=130.762 E(BOND)=3447.208 E(ANGL)=8724.449 | | E(DIHE)=0.000 E(IMPR)=1813.045 E(VDW )=104.228 E(CDIH)=1773.684 | | E(NOE )=9608.935 E(PLAN)=278.137 | ------------------------------------------------------------------------------- NBONDS: found 12746 intra-atom interactions NBONDS: found 12766 intra-atom interactions NBONDS: found 12801 intra-atom interactions NBONDS: found 12808 intra-atom interactions NBONDS: found 12878 intra-atom interactions NBONDS: found 12905 intra-atom interactions NBONDS: found 12962 intra-atom interactions NBONDS: found 13020 intra-atom interactions NBONDS: found 13101 intra-atom interactions NBONDS: found 13192 intra-atom interactions NBONDS: found 13244 intra-atom interactions NBONDS: found 13291 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=31945.273 E(kin)=6503.329 temperature=3222.673 | | Etotal =25441.945 grad(E)=133.030 E(BOND)=3104.248 E(ANGL)=8575.383 | | E(DIHE)=0.000 E(IMPR)=1885.779 E(VDW )=109.376 E(CDIH)=1769.742 | | E(NOE )=9706.187 E(PLAN)=291.230 | ------------------------------------------------------------------------------- NBONDS: found 13261 intra-atom interactions NBONDS: found 13206 intra-atom interactions NBONDS: found 13174 intra-atom interactions NBONDS: found 13176 intra-atom interactions NBONDS: found 13124 intra-atom interactions NBONDS: found 13128 intra-atom interactions NBONDS: found 13142 intra-atom interactions NBONDS: found 13152 intra-atom interactions NBONDS: found 13149 intra-atom interactions NBONDS: found 13159 intra-atom interactions NBONDS: found 13229 intra-atom interactions NBONDS: found 13259 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=32106.478 E(kin)=6622.198 temperature=3281.577 | | Etotal =25484.280 grad(E)=150.698 E(BOND)=3530.951 E(ANGL)=7956.885 | | E(DIHE)=0.000 E(IMPR)=2161.795 E(VDW )=109.194 E(CDIH)=1753.075 | | E(NOE )=9690.144 E(PLAN)=282.237 | ------------------------------------------------------------------------------- NBONDS: found 13303 intra-atom interactions NBONDS: found 13265 intra-atom interactions NBONDS: found 13255 intra-atom interactions NBONDS: found 13218 intra-atom interactions NBONDS: found 13210 intra-atom interactions NBONDS: found 13232 intra-atom interactions NBONDS: found 13306 intra-atom interactions NBONDS: found 13258 intra-atom interactions NBONDS: found 13283 intra-atom interactions NBONDS: found 13220 intra-atom interactions NBONDS: found 13271 intra-atom interactions NBONDS: found 13247 intra-atom interactions NBONDS: found 13240 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=32006.574 E(kin)=6266.251 temperature=3105.190 | | Etotal =25740.323 grad(E)=154.223 E(BOND)=3611.677 E(ANGL)=8969.865 | | E(DIHE)=0.000 E(IMPR)=1613.393 E(VDW )=114.940 E(CDIH)=1878.569 | | E(NOE )=9222.734 E(PLAN)=329.144 | ------------------------------------------------------------------------------- NBONDS: found 13242 intra-atom interactions NBONDS: found 13247 intra-atom interactions NBONDS: found 13270 intra-atom interactions NBONDS: found 13347 intra-atom interactions NBONDS: found 13409 intra-atom interactions NBONDS: found 13395 intra-atom interactions NBONDS: found 13446 intra-atom interactions NBONDS: found 13527 intra-atom interactions NBONDS: found 13600 intra-atom interactions NBONDS: found 13637 intra-atom interactions NBONDS: found 13714 intra-atom interactions NBONDS: found 13773 intra-atom interactions NBONDS: found 13827 intra-atom interactions NBONDS: found 13834 intra-atom interactions NBONDS: found 13827 intra-atom interactions NBONDS: found 13828 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=32281.303 E(kin)=6538.056 temperature=3239.881 | | Etotal =25743.247 grad(E)=154.405 E(BOND)=3836.863 E(ANGL)=8767.334 | | E(DIHE)=0.000 E(IMPR)=1989.171 E(VDW )=122.709 E(CDIH)=1852.815 | | E(NOE )=8881.467 E(PLAN)=292.888 | ------------------------------------------------------------------------------- NBONDS: found 13862 intra-atom interactions NBONDS: found 13845 intra-atom interactions NBONDS: found 13831 intra-atom interactions NBONDS: found 13843 intra-atom interactions NBONDS: found 13876 intra-atom interactions NBONDS: found 13909 intra-atom interactions NBONDS: found 13911 intra-atom interactions NBONDS: found 13909 intra-atom interactions NBONDS: found 13893 intra-atom interactions NBONDS: found 13915 intra-atom interactions NBONDS: found 13886 intra-atom interactions NBONDS: found 13916 intra-atom interactions NBONDS: found 13967 intra-atom interactions NBONDS: found 13939 intra-atom interactions NBONDS: found 13973 intra-atom interactions NBONDS: found 14012 intra-atom interactions NBONDS: found 14019 intra-atom interactions --------------- step= 800 at 1.60000 ps -------------------------------- | E(kin)+E(total)=32819.781 E(kin)=6037.774 temperature=2991.971 | | Etotal =26782.007 grad(E)=166.031 E(BOND)=4309.696 E(ANGL)=9249.489 | | E(DIHE)=0.000 E(IMPR)=2154.410 E(VDW )=122.654 E(CDIH)=1771.323 | | E(NOE )=8880.329 E(PLAN)=294.106 | ------------------------------------------------------------------------------- NBONDS: found 14047 intra-atom interactions NBONDS: found 14102 intra-atom interactions NBONDS: found 14110 intra-atom interactions NBONDS: found 14114 intra-atom interactions NBONDS: found 14159 intra-atom interactions NBONDS: found 14153 intra-atom interactions NBONDS: found 14135 intra-atom interactions NBONDS: found 14148 intra-atom interactions NBONDS: found 14162 intra-atom interactions NBONDS: found 14178 intra-atom interactions NBONDS: found 14143 intra-atom interactions NBONDS: found 14177 intra-atom interactions NBONDS: found 14178 intra-atom interactions NBONDS: found 14160 intra-atom interactions NBONDS: found 14192 intra-atom interactions --------------- step= 900 at 1.80000 ps -------------------------------- | E(kin)+E(total)=32026.038 E(kin)=6083.752 temperature=3014.754 | | Etotal =25942.287 grad(E)=147.914 E(BOND)=3458.742 E(ANGL)=8275.549 | | E(DIHE)=0.000 E(IMPR)=2117.456 E(VDW )=125.261 E(CDIH)=1755.350 | | E(NOE )=9932.052 E(PLAN)=277.878 | ------------------------------------------------------------------------------- NBONDS: found 14156 intra-atom interactions NBONDS: found 14124 intra-atom interactions NBONDS: found 14076 intra-atom interactions NBONDS: found 14026 intra-atom interactions NBONDS: found 14053 intra-atom interactions NBONDS: found 14059 intra-atom interactions NBONDS: found 13981 intra-atom interactions NBONDS: found 13980 intra-atom interactions NBONDS: found 13943 intra-atom interactions NBONDS: found 13924 intra-atom interactions NBONDS: found 13896 intra-atom interactions NBONDS: found 13877 intra-atom interactions NBONDS: found 13871 intra-atom interactions NBONDS: found 13861 intra-atom interactions NBONDS: found 13896 intra-atom interactions --------------- step= 1000 at 2.00000 ps -------------------------------- | E(kin)+E(total)=32564.921 E(kin)=6140.834 temperature=3043.041 | | Etotal =26424.087 grad(E)=158.894 E(BOND)=4055.083 E(ANGL)=8702.587 | | E(DIHE)=0.000 E(IMPR)=1984.827 E(VDW )=117.883 E(CDIH)=1797.612 | | E(NOE )=9501.677 E(PLAN)=264.419 | ------------------------------------------------------------------------------- NBONDS: found 13882 intra-atom interactions NBONDS: found 13863 intra-atom interactions NBONDS: found 13864 intra-atom interactions NBONDS: found 13852 intra-atom interactions NBONDS: found 13811 intra-atom interactions NBONDS: found 13792 intra-atom interactions NBONDS: found 13779 intra-atom interactions NBONDS: found 13762 intra-atom interactions NBONDS: found 13734 intra-atom interactions NBONDS: found 13747 intra-atom interactions NBONDS: found 13747 intra-atom interactions NBONDS: found 13698 intra-atom interactions NBONDS: found 13665 intra-atom interactions NBONDS: found 13609 intra-atom interactions NBONDS: found 13599 intra-atom interactions --------------- step= 1100 at 2.20000 ps -------------------------------- | E(kin)+E(total)=31607.735 E(kin)=5929.277 temperature=2938.206 | | Etotal =25678.458 grad(E)=138.919 E(BOND)=3466.936 E(ANGL)=8444.647 | | E(DIHE)=0.000 E(IMPR)=1707.200 E(VDW )=119.138 E(CDIH)=1709.376 | | E(NOE )=9941.991 E(PLAN)=289.169 | ------------------------------------------------------------------------------- NBONDS: found 13580 intra-atom interactions NBONDS: found 13596 intra-atom interactions NBONDS: found 13619 intra-atom interactions NBONDS: found 13635 intra-atom interactions NBONDS: found 13639 intra-atom interactions NBONDS: found 13664 intra-atom interactions NBONDS: found 13700 intra-atom interactions NBONDS: found 13714 intra-atom interactions NBONDS: found 13704 intra-atom interactions NBONDS: found 13776 intra-atom interactions NBONDS: found 13803 intra-atom interactions NBONDS: found 13886 intra-atom interactions NBONDS: found 13920 intra-atom interactions NBONDS: found 13899 intra-atom interactions NBONDS: found 13901 intra-atom interactions --------------- step= 1200 at 2.40000 ps -------------------------------- | E(kin)+E(total)=31558.519 E(kin)=5857.188 temperature=2902.482 | | Etotal =25701.332 grad(E)=146.462 E(BOND)=3989.633 E(ANGL)=8270.840 | | E(DIHE)=0.000 E(IMPR)=1886.504 E(VDW )=121.853 E(CDIH)=1698.220 | | E(NOE )=9452.623 E(PLAN)=281.659 | ------------------------------------------------------------------------------- NBONDS: found 13904 intra-atom interactions NBONDS: found 13880 intra-atom interactions NBONDS: found 13859 intra-atom interactions NBONDS: found 13874 intra-atom interactions NBONDS: found 13835 intra-atom interactions NBONDS: found 13861 intra-atom interactions NBONDS: found 13904 intra-atom interactions NBONDS: found 13926 intra-atom interactions NBONDS: found 13953 intra-atom interactions NBONDS: found 13984 intra-atom interactions NBONDS: found 13976 intra-atom interactions NBONDS: found 13993 intra-atom interactions NBONDS: found 14058 intra-atom interactions NBONDS: found 14049 intra-atom interactions --------------- step= 1300 at 2.60000 ps -------------------------------- | E(kin)+E(total)=31672.827 E(kin)=5813.524 temperature=2880.845 | | Etotal =25859.303 grad(E)=134.725 E(BOND)=3287.740 E(ANGL)=8589.141 | | E(DIHE)=0.000 E(IMPR)=1811.638 E(VDW )=122.882 E(CDIH)=2015.412 | | E(NOE )=9756.220 E(PLAN)=276.270 | ------------------------------------------------------------------------------- NBONDS: found 14074 intra-atom interactions NBONDS: found 14092 intra-atom interactions NBONDS: found 14074 intra-atom interactions NBONDS: found 14066 intra-atom interactions NBONDS: found 14075 intra-atom interactions NBONDS: found 13981 intra-atom interactions NBONDS: found 13973 intra-atom interactions NBONDS: found 13918 intra-atom interactions NBONDS: found 13883 intra-atom interactions NBONDS: found 13843 intra-atom interactions NBONDS: found 13812 intra-atom interactions NBONDS: found 13812 intra-atom interactions NBONDS: found 13786 intra-atom interactions NBONDS: found 13726 intra-atom interactions --------------- step= 1400 at 2.80000 ps -------------------------------- | E(kin)+E(total)=31777.021 E(kin)=5834.668 temperature=2891.323 | | Etotal =25942.353 grad(E)=139.129 E(BOND)=4370.043 E(ANGL)=8754.118 | | E(DIHE)=0.000 E(IMPR)=1728.793 E(VDW )=119.171 E(CDIH)=1695.549 | | E(NOE )=8979.090 E(PLAN)=295.589 | ------------------------------------------------------------------------------- NBONDS: found 13710 intra-atom interactions NBONDS: found 13712 intra-atom interactions NBONDS: found 13740 intra-atom interactions NBONDS: found 13733 intra-atom interactions NBONDS: found 13734 intra-atom interactions NBONDS: found 13758 intra-atom interactions NBONDS: found 13726 intra-atom interactions NBONDS: found 13702 intra-atom interactions NBONDS: found 13694 intra-atom interactions NBONDS: found 13724 intra-atom interactions NBONDS: found 13713 intra-atom interactions NBONDS: found 13695 intra-atom interactions NBONDS: found 13742 intra-atom interactions NBONDS: found 13766 intra-atom interactions --------------- step= 1500 at 3.00000 ps -------------------------------- | E(kin)+E(total)=31533.286 E(kin)=6609.750 temperature=3275.409 | | Etotal =24923.536 grad(E)=125.959 E(BOND)=3018.515 E(ANGL)=8060.910 | | E(DIHE)=0.000 E(IMPR)=1690.921 E(VDW )=118.045 E(CDIH)=1713.798 | | E(NOE )=10029.930 E(PLAN)=291.418 | ------------------------------------------------------------------------------- NBONDS: found 13745 intra-atom interactions NBONDS: found 13791 intra-atom interactions NBONDS: found 13730 intra-atom interactions NBONDS: found 13706 intra-atom interactions NBONDS: found 13711 intra-atom interactions NBONDS: found 13751 intra-atom interactions NBONDS: found 13711 intra-atom interactions NBONDS: found 13713 intra-atom interactions NBONDS: found 13725 intra-atom interactions NBONDS: found 13676 intra-atom interactions NBONDS: found 13661 intra-atom interactions NBONDS: found 13642 intra-atom interactions NBONDS: found 13632 intra-atom interactions --------------- step= 1600 at 3.20000 ps -------------------------------- | E(kin)+E(total)=31679.344 E(kin)=6310.580 temperature=3127.157 | | Etotal =25368.764 grad(E)=132.272 E(BOND)=3508.056 E(ANGL)=8101.322 | | E(DIHE)=0.000 E(IMPR)=2177.956 E(VDW )=114.324 E(CDIH)=1812.694 | | E(NOE )=9393.529 E(PLAN)=260.883 | ------------------------------------------------------------------------------- NBONDS: found 13682 intra-atom interactions NBONDS: found 13703 intra-atom interactions NBONDS: found 13734 intra-atom interactions NBONDS: found 13754 intra-atom interactions NBONDS: found 13800 intra-atom interactions NBONDS: found 13805 intra-atom interactions NBONDS: found 13851 intra-atom interactions NBONDS: found 13904 intra-atom interactions NBONDS: found 13889 intra-atom interactions NBONDS: found 13940 intra-atom interactions NBONDS: found 13957 intra-atom interactions NBONDS: found 14005 intra-atom interactions NBONDS: found 14028 intra-atom interactions --------------- step= 1700 at 3.40000 ps -------------------------------- | E(kin)+E(total)=32000.967 E(kin)=6417.732 temperature=3180.256 | | Etotal =25583.235 grad(E)=138.521 E(BOND)=3204.284 E(ANGL)=8855.322 | | E(DIHE)=0.000 E(IMPR)=1760.644 E(VDW )=120.909 E(CDIH)=1749.302 | | E(NOE )=9668.239 E(PLAN)=224.534 | ------------------------------------------------------------------------------- NBONDS: found 14097 intra-atom interactions NBONDS: found 14138 intra-atom interactions NBONDS: found 14178 intra-atom interactions NBONDS: found 14170 intra-atom interactions NBONDS: found 14135 intra-atom interactions NBONDS: found 14168 intra-atom interactions NBONDS: found 14095 intra-atom interactions NBONDS: found 14066 intra-atom interactions NBONDS: found 14087 intra-atom interactions NBONDS: found 14075 intra-atom interactions NBONDS: found 14034 intra-atom interactions NBONDS: found 14000 intra-atom interactions NBONDS: found 14013 intra-atom interactions NBONDS: found 14032 intra-atom interactions NBONDS: found 14037 intra-atom interactions NBONDS: found 14017 intra-atom interactions NBONDS: found 13998 intra-atom interactions NBONDS: found 13997 intra-atom interactions --------------- step= 1800 at 3.60000 ps -------------------------------- | E(kin)+E(total)=34917.998 E(kin)=6946.239 temperature=3442.153 | | Etotal =27971.760 grad(E)=163.898 E(BOND)=5020.854 E(ANGL)=8690.672 | | E(DIHE)=0.000 E(IMPR)=2110.333 E(VDW )=118.296 E(CDIH)=1750.884 | | E(NOE )=9997.046 E(PLAN)=283.674 | ------------------------------------------------------------------------------- NBONDS: found 14009 intra-atom interactions NBONDS: found 13998 intra-atom interactions NBONDS: found 13966 intra-atom interactions NBONDS: found 13971 intra-atom interactions NBONDS: found 13955 intra-atom interactions NBONDS: found 13959 intra-atom interactions NBONDS: found 13941 intra-atom interactions NBONDS: found 13942 intra-atom interactions NBONDS: found 13918 intra-atom interactions NBONDS: found 13954 intra-atom interactions NBONDS: found 13945 intra-atom interactions NBONDS: found 13974 intra-atom interactions NBONDS: found 14011 intra-atom interactions NBONDS: found 14027 intra-atom interactions NBONDS: found 14024 intra-atom interactions NBONDS: found 14007 intra-atom interactions NBONDS: found 14006 intra-atom interactions NBONDS: found 14009 intra-atom interactions NBONDS: found 14038 intra-atom interactions NBONDS: found 14046 intra-atom interactions NBONDS: found 14043 intra-atom interactions NBONDS: found 14025 intra-atom interactions NBONDS: found 14018 intra-atom interactions NBONDS: found 14011 intra-atom interactions NBONDS: found 14022 intra-atom interactions NBONDS: found 14026 intra-atom interactions NBONDS: found 14036 intra-atom interactions NBONDS: found 14039 intra-atom interactions NBONDS: found 14041 intra-atom interactions NBONDS: found 14021 intra-atom interactions NBONDS: found 14033 intra-atom interactions NBONDS: found 14052 intra-atom interactions NBONDS: found 14057 intra-atom interactions --------------- step= 1900 at 3.80000 ps -------------------------------- | E(kin)+E(total)=41715.458 E(kin)=13666.454 temperature=6772.302 | | Etotal =28049.004 grad(E)=181.230 E(BOND)=4058.106 E(ANGL)=8698.931 | | E(DIHE)=0.000 E(IMPR)=3168.722 E(VDW )=121.349 E(CDIH)=1738.308 | | E(NOE )=9937.234 E(PLAN)=326.354 | ------------------------------------------------------------------------------- NBONDS: found 14061 intra-atom interactions NBONDS: found 14039 intra-atom interactions NBONDS: found 14054 intra-atom interactions NBONDS: found 14068 intra-atom interactions NBONDS: found 14074 intra-atom interactions NBONDS: found 14098 intra-atom interactions NBONDS: found 14097 intra-atom interactions NBONDS: found 14117 intra-atom interactions NBONDS: found 14136 intra-atom interactions NBONDS: found 14151 intra-atom interactions NBONDS: found 14143 intra-atom interactions NBONDS: found 14125 intra-atom interactions NBONDS: found 14139 intra-atom interactions NBONDS: found 14156 intra-atom interactions NBONDS: found 14158 intra-atom interactions NBONDS: found 14163 intra-atom interactions NBONDS: found 14180 intra-atom interactions NBONDS: found 14162 intra-atom interactions NBONDS: found 14183 intra-atom interactions NBONDS: found 14201 intra-atom interactions NBONDS: found 14187 intra-atom interactions NBONDS: found 14174 intra-atom interactions NBONDS: found 14179 intra-atom interactions NBONDS: found 14200 intra-atom interactions NBONDS: found 14165 intra-atom interactions NBONDS: found 14161 intra-atom interactions NBONDS: found 14153 intra-atom interactions NBONDS: found 14159 intra-atom interactions NBONDS: found 14158 intra-atom interactions NBONDS: found 14162 intra-atom interactions NBONDS: found 14158 intra-atom interactions NBONDS: found 14171 intra-atom interactions NBONDS: found 14172 intra-atom interactions --------------- step= 2000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=34387.165 E(kin)=7805.528 temperature=3867.967 | | Etotal =26581.637 grad(E)=186.632 E(BOND)=3837.494 E(ANGL)=8486.071 | | E(DIHE)=0.000 E(IMPR)=3293.816 E(VDW )=122.872 E(CDIH)=1741.049 | | E(NOE )=8773.766 E(PLAN)=326.568 | ------------------------------------------------------------------------------- NBONDS: found 14167 intra-atom interactions NBONDS: found 14119 intra-atom interactions NBONDS: found 14138 intra-atom interactions NBONDS: found 14134 intra-atom interactions NBONDS: found 14115 intra-atom interactions NBONDS: found 14089 intra-atom interactions NBONDS: found 14088 intra-atom interactions NBONDS: found 14110 intra-atom interactions NBONDS: found 14122 intra-atom interactions NBONDS: found 14128 intra-atom interactions NBONDS: found 14124 intra-atom interactions NBONDS: found 14126 intra-atom interactions NBONDS: found 14101 intra-atom interactions NBONDS: found 14091 intra-atom interactions NBONDS: found 14086 intra-atom interactions NBONDS: found 14098 intra-atom interactions NBONDS: found 14122 intra-atom interactions NBONDS: found 14136 intra-atom interactions NBONDS: found 14153 intra-atom interactions NBONDS: found 14142 intra-atom interactions NBONDS: found 14156 intra-atom interactions NBONDS: found 14142 intra-atom interactions NBONDS: found 14119 intra-atom interactions NBONDS: found 14072 intra-atom interactions NBONDS: found 14088 intra-atom interactions NBONDS: found 14085 intra-atom interactions NBONDS: found 14072 intra-atom interactions NBONDS: found 14081 intra-atom interactions NBONDS: found 14079 intra-atom interactions NBONDS: found 14072 intra-atom interactions NBONDS: found 14089 intra-atom interactions NBONDS: found 14078 intra-atom interactions NBONDS: found 14105 intra-atom interactions NBONDS: found 14130 intra-atom interactions NBONDS: found 14116 intra-atom interactions NBONDS: found 14137 intra-atom interactions NBONDS: found 14110 intra-atom interactions NBONDS: found 14143 intra-atom interactions --------------- step= 2100 at 4.20000 ps -------------------------------- | E(kin)+E(total)=37877.738 E(kin)=8455.772 temperature=4190.190 | | Etotal =29421.967 grad(E)=224.466 E(BOND)=4998.015 E(ANGL)=9257.804 | | E(DIHE)=0.000 E(IMPR)=3616.134 E(VDW )=122.168 E(CDIH)=1722.665 | | E(NOE )=9425.986 E(PLAN)=279.195 | ------------------------------------------------------------------------------- NBONDS: found 14168 intra-atom interactions NBONDS: found 14180 intra-atom interactions NBONDS: found 14166 intra-atom interactions NBONDS: found 14142 intra-atom interactions NBONDS: found 14154 intra-atom interactions NBONDS: found 14172 intra-atom interactions NBONDS: found 14175 intra-atom interactions NBONDS: found 14162 intra-atom interactions NBONDS: found 14161 intra-atom interactions NBONDS: found 14184 intra-atom interactions NBONDS: found 14184 intra-atom interactions NBONDS: found 14204 intra-atom interactions NBONDS: found 14230 intra-atom interactions NBONDS: found 14257 intra-atom interactions NBONDS: found 14244 intra-atom interactions NBONDS: found 14270 intra-atom interactions NBONDS: found 14273 intra-atom interactions NBONDS: found 14284 intra-atom interactions NBONDS: found 14270 intra-atom interactions NBONDS: found 14276 intra-atom interactions NBONDS: found 14237 intra-atom interactions NBONDS: found 14235 intra-atom interactions NBONDS: found 14234 intra-atom interactions NBONDS: found 14209 intra-atom interactions NBONDS: found 14193 intra-atom interactions NBONDS: found 14184 intra-atom interactions NBONDS: found 14179 intra-atom interactions NBONDS: found 14189 intra-atom interactions NBONDS: found 14184 intra-atom interactions NBONDS: found 14180 intra-atom interactions --------------- step= 2200 at 4.40000 ps -------------------------------- | E(kin)+E(total)=41323.065 E(kin)=9525.457 temperature=4720.264 | | Etotal =31797.607 grad(E)=692.702 E(BOND)=5616.575 E(ANGL)=9133.020 | | E(DIHE)=0.000 E(IMPR)=5470.308 E(VDW )=123.488 E(CDIH)=1665.571 | | E(NOE )=9514.088 E(PLAN)=274.557 | ------------------------------------------------------------------------------- NBONDS: found 14179 intra-atom interactions NBONDS: found 14181 intra-atom interactions NBONDS: found 14170 intra-atom interactions NBONDS: found 14138 intra-atom interactions NBONDS: found 14126 intra-atom interactions NBONDS: found 14113 intra-atom interactions NBONDS: found 14100 intra-atom interactions NBONDS: found 14085 intra-atom interactions NBONDS: found 14061 intra-atom interactions NBONDS: found 14085 intra-atom interactions NBONDS: found 14068 intra-atom interactions NBONDS: found 14097 intra-atom interactions NBONDS: found 14116 intra-atom interactions NBONDS: found 14114 intra-atom interactions NBONDS: found 14127 intra-atom interactions NBONDS: found 14140 intra-atom interactions NBONDS: found 14156 intra-atom interactions NBONDS: found 14176 intra-atom interactions NBONDS: found 14168 intra-atom interactions NBONDS: found 14169 intra-atom interactions NBONDS: found 14169 intra-atom interactions NBONDS: found 14167 intra-atom interactions NBONDS: found 14169 intra-atom interactions NBONDS: found 14166 intra-atom interactions NBONDS: found 14173 intra-atom interactions NBONDS: found 14140 intra-atom interactions NBONDS: found 14143 intra-atom interactions NBONDS: found 14140 intra-atom interactions NBONDS: found 14121 intra-atom interactions NBONDS: found 14134 intra-atom interactions NBONDS: found 14146 intra-atom interactions --------------- step= 2300 at 4.60000 ps -------------------------------- | E(kin)+E(total)=33486.239 E(kin)=6469.538 temperature=3205.928 | | Etotal =27016.702 grad(E)=177.469 E(BOND)=3966.381 E(ANGL)=7953.295 | | E(DIHE)=0.000 E(IMPR)=3214.476 E(VDW )=121.272 E(CDIH)=1630.365 | | E(NOE )=9804.578 E(PLAN)=326.334 | ------------------------------------------------------------------------------- NBONDS: found 14189 intra-atom interactions NBONDS: found 14181 intra-atom interactions NBONDS: found 14199 intra-atom interactions NBONDS: found 14215 intra-atom interactions NBONDS: found 14218 intra-atom interactions NBONDS: found 14200 intra-atom interactions NBONDS: found 14199 intra-atom interactions NBONDS: found 14216 intra-atom interactions NBONDS: found 14202 intra-atom interactions NBONDS: found 14199 intra-atom interactions NBONDS: found 14169 intra-atom interactions NBONDS: found 14157 intra-atom interactions NBONDS: found 14107 intra-atom interactions NBONDS: found 14090 intra-atom interactions NBONDS: found 14055 intra-atom interactions NBONDS: found 14042 intra-atom interactions NBONDS: found 14041 intra-atom interactions NBONDS: found 14018 intra-atom interactions NBONDS: found 13995 intra-atom interactions NBONDS: found 13983 intra-atom interactions NBONDS: found 13967 intra-atom interactions NBONDS: found 13960 intra-atom interactions NBONDS: found 13938 intra-atom interactions NBONDS: found 13950 intra-atom interactions NBONDS: found 13934 intra-atom interactions NBONDS: found 13904 intra-atom interactions NBONDS: found 13882 intra-atom interactions NBONDS: found 13859 intra-atom interactions NBONDS: found 13851 intra-atom interactions --------------- step= 2400 at 4.80000 ps -------------------------------- | E(kin)+E(total)=41208.735 E(kin)=11825.588 temperature=5860.075 | | Etotal =29383.147 grad(E)=214.580 E(BOND)=4254.124 E(ANGL)=8750.063 | | E(DIHE)=0.000 E(IMPR)=4764.426 E(VDW )=118.812 E(CDIH)=1752.467 | | E(NOE )=9448.090 E(PLAN)=295.165 | ------------------------------------------------------------------------------- NBONDS: found 13842 intra-atom interactions NBONDS: found 13847 intra-atom interactions NBONDS: found 13846 intra-atom interactions NBONDS: found 13851 intra-atom interactions NBONDS: found 13848 intra-atom interactions NBONDS: found 13845 intra-atom interactions NBONDS: found 13841 intra-atom interactions NBONDS: found 13852 intra-atom interactions NBONDS: found 13851 intra-atom interactions NBONDS: found 13853 intra-atom interactions NBONDS: found 13868 intra-atom interactions NBONDS: found 13877 intra-atom interactions NBONDS: found 13853 intra-atom interactions NBONDS: found 13870 intra-atom interactions NBONDS: found 13906 intra-atom interactions NBONDS: found 13914 intra-atom interactions NBONDS: found 13914 intra-atom interactions NBONDS: found 13930 intra-atom interactions NBONDS: found 13933 intra-atom interactions NBONDS: found 13934 intra-atom interactions NBONDS: found 13950 intra-atom interactions NBONDS: found 13951 intra-atom interactions NBONDS: found 13992 intra-atom interactions NBONDS: found 13979 intra-atom interactions NBONDS: found 13965 intra-atom interactions NBONDS: found 13968 intra-atom interactions NBONDS: found 13976 intra-atom interactions NBONDS: found 13994 intra-atom interactions NBONDS: found 14005 intra-atom interactions NBONDS: found 14011 intra-atom interactions NBONDS: found 14016 intra-atom interactions NBONDS: found 14026 intra-atom interactions NBONDS: found 14027 intra-atom interactions NBONDS: found 14029 intra-atom interactions NBONDS: found 14040 intra-atom interactions NBONDS: found 14057 intra-atom interactions NBONDS: found 14081 intra-atom interactions NBONDS: found 14070 intra-atom interactions NBONDS: found 14075 intra-atom interactions NBONDS: found 14089 intra-atom interactions --------------- step= 2500 at 5.00000 ps -------------------------------- | E(kin)+E(total)=54158.296 E(kin)=17509.862 temperature=8676.872 | | Etotal =36648.434 grad(E)=342.858 E(BOND)=6578.012 E(ANGL)=9494.917 | | E(DIHE)=0.000 E(IMPR)=8194.008 E(VDW )=121.160 E(CDIH)=1716.075 | | E(NOE )=10296.643 E(PLAN)=247.619 | ------------------------------------------------------------------------------- NBONDS: found 14084 intra-atom interactions NBONDS: found 14066 intra-atom interactions NBONDS: found 14065 intra-atom interactions NBONDS: found 14072 intra-atom interactions NBONDS: found 14080 intra-atom interactions NBONDS: found 14087 intra-atom interactions NBONDS: found 14093 intra-atom interactions NBONDS: found 14093 intra-atom interactions NBONDS: found 14079 intra-atom interactions NBONDS: found 14067 intra-atom interactions NBONDS: found 14054 intra-atom interactions NBONDS: found 14037 intra-atom interactions NBONDS: found 14044 intra-atom interactions NBONDS: found 14064 intra-atom interactions NBONDS: found 14072 intra-atom interactions NBONDS: found 14075 intra-atom interactions NBONDS: found 14049 intra-atom interactions NBONDS: found 14035 intra-atom interactions NBONDS: found 14029 intra-atom interactions NBONDS: found 14018 intra-atom interactions NBONDS: found 14022 intra-atom interactions NBONDS: found 14005 intra-atom interactions NBONDS: found 14000 intra-atom interactions NBONDS: found 13976 intra-atom interactions NBONDS: found 13985 intra-atom interactions NBONDS: found 14002 intra-atom interactions NBONDS: found 14000 intra-atom interactions NBONDS: found 14011 intra-atom interactions NBONDS: found 13998 intra-atom interactions NBONDS: found 14048 intra-atom interactions NBONDS: found 14044 intra-atom interactions NBONDS: found 14054 intra-atom interactions NBONDS: found 14018 intra-atom interactions NBONDS: found 14028 intra-atom interactions NBONDS: found 14026 intra-atom interactions NBONDS: found 14045 intra-atom interactions NBONDS: found 14054 intra-atom interactions NBONDS: found 14040 intra-atom interactions NBONDS: found 14041 intra-atom interactions NBONDS: found 14065 intra-atom interactions NBONDS: found 14095 intra-atom interactions NBONDS: found 14102 intra-atom interactions --------------- step= 2600 at 5.20000 ps -------------------------------- | E(kin)+E(total)=51998.525 E(kin)=20381.520 temperature=10099.899 | | Etotal =31617.005 grad(E)=270.490 E(BOND)=4620.182 E(ANGL)=9568.491 | | E(DIHE)=0.000 E(IMPR)=4537.585 E(VDW )=121.939 E(CDIH)=1756.210 | | E(NOE )=10718.223 E(PLAN)=294.375 | ------------------------------------------------------------------------------- NBONDS: found 14103 intra-atom interactions NBONDS: found 14086 intra-atom interactions NBONDS: found 14086 intra-atom interactions NBONDS: found 14074 intra-atom interactions NBONDS: found 14092 intra-atom interactions NBONDS: found 14091 intra-atom interactions NBONDS: found 14107 intra-atom interactions NBONDS: found 14111 intra-atom interactions NBONDS: found 14094 intra-atom interactions NBONDS: found 14079 intra-atom interactions NBONDS: found 14090 intra-atom interactions NBONDS: found 14080 intra-atom interactions NBONDS: found 14099 intra-atom interactions NBONDS: found 14106 intra-atom interactions NBONDS: found 14112 intra-atom interactions NBONDS: found 14081 intra-atom interactions NBONDS: found 14085 intra-atom interactions NBONDS: found 14061 intra-atom interactions NBONDS: found 14071 intra-atom interactions NBONDS: found 14060 intra-atom interactions NBONDS: found 14030 intra-atom interactions NBONDS: found 14040 intra-atom interactions NBONDS: found 14040 intra-atom interactions NBONDS: found 14027 intra-atom interactions NBONDS: found 14038 intra-atom interactions NBONDS: found 14032 intra-atom interactions NBONDS: found 14020 intra-atom interactions NBONDS: found 14004 intra-atom interactions NBONDS: found 13992 intra-atom interactions NBONDS: found 14007 intra-atom interactions NBONDS: found 14001 intra-atom interactions NBONDS: found 13994 intra-atom interactions NBONDS: found 13990 intra-atom interactions NBONDS: found 13993 intra-atom interactions NBONDS: found 14003 intra-atom interactions NBONDS: found 14013 intra-atom interactions NBONDS: found 13979 intra-atom interactions NBONDS: found 14003 intra-atom interactions NBONDS: found 13995 intra-atom interactions NBONDS: found 14012 intra-atom interactions --------------- step= 2700 at 5.40000 ps -------------------------------- | E(kin)+E(total)=41901.097 E(kin)=12144.175 temperature=6017.949 | | Etotal =29756.922 grad(E)=215.487 E(BOND)=4209.484 E(ANGL)=9343.109 | | E(DIHE)=0.000 E(IMPR)=3958.558 E(VDW )=121.850 E(CDIH)=1722.398 | | E(NOE )=10175.099 E(PLAN)=226.423 | ------------------------------------------------------------------------------- NBONDS: found 14007 intra-atom interactions NBONDS: found 14015 intra-atom interactions NBONDS: found 14029 intra-atom interactions NBONDS: found 14036 intra-atom interactions NBONDS: found 14044 intra-atom interactions NBONDS: found 14046 intra-atom interactions NBONDS: found 14045 intra-atom interactions NBONDS: found 14016 intra-atom interactions NBONDS: found 14022 intra-atom interactions NBONDS: found 14021 intra-atom interactions NBONDS: found 14037 intra-atom interactions NBONDS: found 14023 intra-atom interactions NBONDS: found 14020 intra-atom interactions NBONDS: found 14029 intra-atom interactions NBONDS: found 14042 intra-atom interactions NBONDS: found 14064 intra-atom interactions NBONDS: found 14061 intra-atom interactions NBONDS: found 14050 intra-atom interactions NBONDS: found 14082 intra-atom interactions NBONDS: found 14071 intra-atom interactions NBONDS: found 14047 intra-atom interactions NBONDS: found 14022 intra-atom interactions NBONDS: found 13990 intra-atom interactions NBONDS: found 13969 intra-atom interactions NBONDS: found 13973 intra-atom interactions NBONDS: found 13971 intra-atom interactions NBONDS: found 13944 intra-atom interactions NBONDS: found 13983 intra-atom interactions NBONDS: found 13979 intra-atom interactions NBONDS: found 13985 intra-atom interactions NBONDS: found 13998 intra-atom interactions NBONDS: found 13994 intra-atom interactions NBONDS: found 14000 intra-atom interactions --------------- step= 2800 at 5.60000 ps -------------------------------- | E(kin)+E(total)=43573.553 E(kin)=9392.465 temperature=4654.361 | | Etotal =34181.089 grad(E)=209.619 E(BOND)=10088.045 E(ANGL)=9006.370 | | E(DIHE)=0.000 E(IMPR)=3075.037 E(VDW )=119.188 E(CDIH)=1704.048 | | E(NOE )=9936.807 E(PLAN)=251.594 | ------------------------------------------------------------------------------- NBONDS: found 13983 intra-atom interactions NBONDS: found 14007 intra-atom interactions NBONDS: found 14022 intra-atom interactions NBONDS: found 14055 intra-atom interactions NBONDS: found 14082 intra-atom interactions NBONDS: found 14083 intra-atom interactions NBONDS: found 14092 intra-atom interactions NBONDS: found 14060 intra-atom interactions NBONDS: found 14064 intra-atom interactions NBONDS: found 14047 intra-atom interactions NBONDS: found 14028 intra-atom interactions NBONDS: found 14008 intra-atom interactions NBONDS: found 14007 intra-atom interactions NBONDS: found 13993 intra-atom interactions NBONDS: found 13986 intra-atom interactions NBONDS: found 13972 intra-atom interactions NBONDS: found 13937 intra-atom interactions NBONDS: found 13939 intra-atom interactions NBONDS: found 13934 intra-atom interactions NBONDS: found 13924 intra-atom interactions NBONDS: found 13936 intra-atom interactions NBONDS: found 13927 intra-atom interactions NBONDS: found 13941 intra-atom interactions NBONDS: found 13952 intra-atom interactions NBONDS: found 13961 intra-atom interactions NBONDS: found 13956 intra-atom interactions NBONDS: found 13940 intra-atom interactions NBONDS: found 13985 intra-atom interactions NBONDS: found 14005 intra-atom interactions NBONDS: found 14022 intra-atom interactions NBONDS: found 14003 intra-atom interactions --------------- step= 2900 at 5.80000 ps -------------------------------- | E(kin)+E(total)=35263.047 E(kin)=7502.930 temperature=3718.017 | | Etotal =27760.117 grad(E)=288.741 E(BOND)=4262.573 E(ANGL)=8625.271 | | E(DIHE)=0.000 E(IMPR)=3447.298 E(VDW )=119.346 E(CDIH)=1749.009 | | E(NOE )=9275.746 E(PLAN)=280.873 | ------------------------------------------------------------------------------- NBONDS: found 14011 intra-atom interactions NBONDS: found 14006 intra-atom interactions NBONDS: found 13991 intra-atom interactions NBONDS: found 13976 intra-atom interactions NBONDS: found 13950 intra-atom interactions NBONDS: found 13963 intra-atom interactions NBONDS: found 13952 intra-atom interactions NBONDS: found 13941 intra-atom interactions NBONDS: found 13949 intra-atom interactions NBONDS: found 13960 intra-atom interactions NBONDS: found 13962 intra-atom interactions NBONDS: found 13959 intra-atom interactions NBONDS: found 13947 intra-atom interactions NBONDS: found 13970 intra-atom interactions NBONDS: found 13988 intra-atom interactions NBONDS: found 13985 intra-atom interactions NBONDS: found 13983 intra-atom interactions NBONDS: found 13961 intra-atom interactions NBONDS: found 13971 intra-atom interactions NBONDS: found 13956 intra-atom interactions NBONDS: found 13950 intra-atom interactions NBONDS: found 13965 intra-atom interactions NBONDS: found 13963 intra-atom interactions NBONDS: found 13935 intra-atom interactions NBONDS: found 13920 intra-atom interactions NBONDS: found 13924 intra-atom interactions NBONDS: found 13889 intra-atom interactions NBONDS: found 13904 intra-atom interactions NBONDS: found 13913 intra-atom interactions NBONDS: found 13914 intra-atom interactions NBONDS: found 13924 intra-atom interactions NBONDS: found 13932 intra-atom interactions NBONDS: found 13945 intra-atom interactions NBONDS: found 13938 intra-atom interactions NBONDS: found 13933 intra-atom interactions NBONDS: found 13914 intra-atom interactions NBONDS: found 13911 intra-atom interactions --------------- step= 3000 at 6.00000 ps -------------------------------- | E(kin)+E(total)=41821.926 E(kin)=8917.438 temperature=4418.965 | | Etotal =32904.488 grad(E)=231.410 E(BOND)=9369.436 E(ANGL)=8520.663 | | E(DIHE)=0.000 E(IMPR)=3392.203 E(VDW )=117.740 E(CDIH)=1723.133 | | E(NOE )=9511.551 E(PLAN)=269.763 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> constraints inter (all) (all) weights * 1 dihe 1 impr 1 vdw 0.003 end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep1 time=$high_timestep iasvel=current firstt=$init_t DYNAmics> tcoup=true tbath=$init_t nprint=100 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 13925 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=73745.379 E(kin)=8917.438 temperature=4418.965 | | Etotal =64827.941 grad(E)=577.717 E(BOND)=23423.590 E(ANGL)=21301.657 | | E(DIHE)=0.000 E(IMPR)=8480.507 E(VDW )=117.740 E(CDIH)=1723.133 | | E(NOE )=9511.551 E(PLAN)=269.763 | ------------------------------------------------------------------------------- NBONDS: found 13926 intra-atom interactions NBONDS: found 13936 intra-atom interactions NBONDS: found 13932 intra-atom interactions NBONDS: found 13918 intra-atom interactions NBONDS: found 13918 intra-atom interactions NBONDS: found 13898 intra-atom interactions NBONDS: found 13898 intra-atom interactions NBONDS: found 13907 intra-atom interactions NBONDS: found 13903 intra-atom interactions NBONDS: found 13925 intra-atom interactions NBONDS: found 13921 intra-atom interactions NBONDS: found 13936 intra-atom interactions NBONDS: found 13946 intra-atom interactions NBONDS: found 13948 intra-atom interactions NBONDS: found 13950 intra-atom interactions NBONDS: found 13961 intra-atom interactions NBONDS: found 13977 intra-atom interactions NBONDS: found 13964 intra-atom interactions NBONDS: found 13959 intra-atom interactions NBONDS: found 13986 intra-atom interactions NBONDS: found 13999 intra-atom interactions NBONDS: found 14010 intra-atom interactions NBONDS: found 14046 intra-atom interactions NBONDS: found 14029 intra-atom interactions NBONDS: found 14062 intra-atom interactions NBONDS: found 14103 intra-atom interactions NBONDS: found 14132 intra-atom interactions NBONDS: found 14159 intra-atom interactions NBONDS: found 14208 intra-atom interactions NBONDS: found 14232 intra-atom interactions NBONDS: found 14267 intra-atom interactions NBONDS: found 14286 intra-atom interactions NBONDS: found 14301 intra-atom interactions NBONDS: found 14309 intra-atom interactions NBONDS: found 14314 intra-atom interactions NBONDS: found 14325 intra-atom interactions NBONDS: found 14346 intra-atom interactions NBONDS: found 14331 intra-atom interactions NBONDS: found 14324 intra-atom interactions NBONDS: found 14350 intra-atom interactions NBONDS: found 14342 intra-atom interactions NBONDS: found 14320 intra-atom interactions NBONDS: found 14304 intra-atom interactions NBONDS: found 14306 intra-atom interactions NBONDS: found 14337 intra-atom interactions NBONDS: found 14363 intra-atom interactions NBONDS: found 14358 intra-atom interactions NBONDS: found 14368 intra-atom interactions NBONDS: found 14376 intra-atom interactions NBONDS: found 14393 intra-atom interactions NBONDS: found 14395 intra-atom interactions NBONDS: found 14381 intra-atom interactions NBONDS: found 14364 intra-atom interactions NBONDS: found 14360 intra-atom interactions NBONDS: found 14342 intra-atom interactions NBONDS: found 14367 intra-atom interactions NBONDS: found 14352 intra-atom interactions NBONDS: found 14346 intra-atom interactions NBONDS: found 14345 intra-atom interactions NBONDS: found 14314 intra-atom interactions NBONDS: found 14313 intra-atom interactions NBONDS: found 14312 intra-atom interactions NBONDS: found 14317 intra-atom interactions NBONDS: found 14346 intra-atom interactions NBONDS: found 14343 intra-atom interactions NBONDS: found 14344 intra-atom interactions NBONDS: found 14360 intra-atom interactions NBONDS: found 14355 intra-atom interactions NBONDS: found 14340 intra-atom interactions NBONDS: found 14371 intra-atom interactions NBONDS: found 14422 intra-atom interactions NBONDS: found 14446 intra-atom interactions NBONDS: found 14511 intra-atom interactions NBONDS: found 14532 intra-atom interactions NBONDS: found 14512 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=451647.504 E(kin)=254807.507 temperature=126267.819 | | Etotal =196839.996 grad(E)=1423.418 E(BOND)=128715.862 E(ANGL)=35297.301 | | E(DIHE)=0.000 E(IMPR)=11676.370 E(VDW )=126.240 E(CDIH)=1685.448 | | E(NOE )=19028.341 E(PLAN)=310.434 | ------------------------------------------------------------------------------- NBONDS: found 14549 intra-atom interactions NBONDS: found 14552 intra-atom interactions NBONDS: found 14553 intra-atom interactions NBONDS: found 14567 intra-atom interactions NBONDS: found 14590 intra-atom interactions NBONDS: found 14586 intra-atom interactions NBONDS: found 14608 intra-atom interactions NBONDS: found 14622 intra-atom interactions NBONDS: found 14616 intra-atom interactions NBONDS: found 14618 intra-atom interactions NBONDS: found 14624 intra-atom interactions NBONDS: found 14633 intra-atom interactions NBONDS: found 14627 intra-atom interactions NBONDS: found 14625 intra-atom interactions NBONDS: found 14622 intra-atom interactions NBONDS: found 14631 intra-atom interactions NBONDS: found 14624 intra-atom interactions NBONDS: found 14616 intra-atom interactions NBONDS: found 14635 intra-atom interactions NBONDS: found 14636 intra-atom interactions NBONDS: found 14655 intra-atom interactions NBONDS: found 14627 intra-atom interactions NBONDS: found 14626 intra-atom interactions NBONDS: found 14617 intra-atom interactions NBONDS: found 14615 intra-atom interactions NBONDS: found 14618 intra-atom interactions NBONDS: found 14652 intra-atom interactions NBONDS: found 14666 intra-atom interactions NBONDS: found 14651 intra-atom interactions NBONDS: found 14637 intra-atom interactions NBONDS: found 14631 intra-atom interactions NBONDS: found 14627 intra-atom interactions NBONDS: found 14616 intra-atom interactions NBONDS: found 14607 intra-atom interactions NBONDS: found 14622 intra-atom interactions NBONDS: found 14618 intra-atom interactions NBONDS: found 14629 intra-atom interactions NBONDS: found 14649 intra-atom interactions NBONDS: found 14674 intra-atom interactions NBONDS: found 14714 intra-atom interactions NBONDS: found 14738 intra-atom interactions NBONDS: found 14747 intra-atom interactions NBONDS: found 14767 intra-atom interactions NBONDS: found 14778 intra-atom interactions NBONDS: found 14809 intra-atom interactions NBONDS: found 14825 intra-atom interactions NBONDS: found 14850 intra-atom interactions NBONDS: found 14857 intra-atom interactions NBONDS: found 14864 intra-atom interactions NBONDS: found 14889 intra-atom interactions NBONDS: found 14907 intra-atom interactions NBONDS: found 14914 intra-atom interactions NBONDS: found 14957 intra-atom interactions NBONDS: found 14974 intra-atom interactions NBONDS: found 15010 intra-atom interactions NBONDS: found 15063 intra-atom interactions NBONDS: found 15051 intra-atom interactions NBONDS: found 15096 intra-atom interactions NBONDS: found 15118 intra-atom interactions NBONDS: found 15124 intra-atom interactions NBONDS: found 15090 intra-atom interactions NBONDS: found 15077 intra-atom interactions NBONDS: found 15067 intra-atom interactions NBONDS: found 15064 intra-atom interactions NBONDS: found 15067 intra-atom interactions NBONDS: found 15066 intra-atom interactions NBONDS: found 15065 intra-atom interactions NBONDS: found 15080 intra-atom interactions NBONDS: found 15073 intra-atom interactions NBONDS: found 15055 intra-atom interactions NBONDS: found 15069 intra-atom interactions NBONDS: found 15071 intra-atom interactions NBONDS: found 15079 intra-atom interactions NBONDS: found 15108 intra-atom interactions NBONDS: found 15110 intra-atom interactions NBONDS: found 15091 intra-atom interactions NBONDS: found 15118 intra-atom interactions NBONDS: found 15116 intra-atom interactions NBONDS: found 15136 intra-atom interactions NBONDS: found 15139 intra-atom interactions NBONDS: found 15138 intra-atom interactions NBONDS: found 15142 intra-atom interactions NBONDS: found 15147 intra-atom interactions NBONDS: found 15123 intra-atom interactions NBONDS: found 15100 intra-atom interactions NBONDS: found 15088 intra-atom interactions NBONDS: found 15069 intra-atom interactions NBONDS: found 15056 intra-atom interactions NBONDS: found 15065 intra-atom interactions NBONDS: found 15055 intra-atom interactions NBONDS: found 15061 intra-atom interactions NBONDS: found 15051 intra-atom interactions NBONDS: found 15055 intra-atom interactions NBONDS: found 15050 intra-atom interactions NBONDS: found 15046 intra-atom interactions NBONDS: found 15057 intra-atom interactions NBONDS: found 15063 intra-atom interactions NBONDS: found 15053 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=367831.439 E(kin)=250428.194 temperature=124097.686 | | Etotal =117403.245 grad(E)=881.943 E(BOND)=51890.299 E(ANGL)=28826.801 | | E(DIHE)=0.000 E(IMPR)=13487.723 E(VDW )=140.428 E(CDIH)=1438.602 | | E(NOE )=21218.372 E(PLAN)=401.019 | ------------------------------------------------------------------------------- NBONDS: found 15055 intra-atom interactions NBONDS: found 15054 intra-atom interactions NBONDS: found 15040 intra-atom interactions NBONDS: found 15015 intra-atom interactions NBONDS: found 15014 intra-atom interactions NBONDS: found 15009 intra-atom interactions NBONDS: found 15018 intra-atom interactions NBONDS: found 15001 intra-atom interactions NBONDS: found 15020 intra-atom interactions NBONDS: found 15041 intra-atom interactions NBONDS: found 15030 intra-atom interactions NBONDS: found 15025 intra-atom interactions NBONDS: found 15043 intra-atom interactions NBONDS: found 15052 intra-atom interactions NBONDS: found 15064 intra-atom interactions NBONDS: found 15085 intra-atom interactions NBONDS: found 15089 intra-atom interactions NBONDS: found 15117 intra-atom interactions NBONDS: found 15110 intra-atom interactions NBONDS: found 15146 intra-atom interactions NBONDS: found 15149 intra-atom interactions NBONDS: found 15174 intra-atom interactions NBONDS: found 15189 intra-atom interactions NBONDS: found 15213 intra-atom interactions NBONDS: found 15226 intra-atom interactions NBONDS: found 15262 intra-atom interactions NBONDS: found 15283 intra-atom interactions NBONDS: found 15292 intra-atom interactions NBONDS: found 15307 intra-atom interactions NBONDS: found 15303 intra-atom interactions NBONDS: found 15332 intra-atom interactions NBONDS: found 15382 intra-atom interactions NBONDS: found 15396 intra-atom interactions NBONDS: found 15402 intra-atom interactions NBONDS: found 15396 intra-atom interactions NBONDS: found 15358 intra-atom interactions NBONDS: found 15343 intra-atom interactions NBONDS: found 15365 intra-atom interactions NBONDS: found 15354 intra-atom interactions NBONDS: found 15347 intra-atom interactions NBONDS: found 15355 intra-atom interactions NBONDS: found 15357 intra-atom interactions NBONDS: found 15371 intra-atom interactions NBONDS: found 15389 intra-atom interactions NBONDS: found 15373 intra-atom interactions NBONDS: found 15383 intra-atom interactions NBONDS: found 15368 intra-atom interactions NBONDS: found 15345 intra-atom interactions NBONDS: found 15338 intra-atom interactions NBONDS: found 15338 intra-atom interactions NBONDS: found 15331 intra-atom interactions NBONDS: found 15314 intra-atom interactions NBONDS: found 15317 intra-atom interactions NBONDS: found 15334 intra-atom interactions NBONDS: found 15334 intra-atom interactions NBONDS: found 15333 intra-atom interactions NBONDS: found 15350 intra-atom interactions NBONDS: found 15364 intra-atom interactions NBONDS: found 15364 intra-atom interactions NBONDS: found 15371 intra-atom interactions NBONDS: found 15393 intra-atom interactions NBONDS: found 15395 intra-atom interactions NBONDS: found 15418 intra-atom interactions NBONDS: found 15453 intra-atom interactions NBONDS: found 15447 intra-atom interactions NBONDS: found 15448 intra-atom interactions NBONDS: found 15450 intra-atom interactions NBONDS: found 15458 intra-atom interactions NBONDS: found 15536 intra-atom interactions NBONDS: found 15550 intra-atom interactions NBONDS: found 15552 intra-atom interactions NBONDS: found 15564 intra-atom interactions NBONDS: found 15585 intra-atom interactions NBONDS: found 15569 intra-atom interactions NBONDS: found 15591 intra-atom interactions NBONDS: found 15591 intra-atom interactions NBONDS: found 15612 intra-atom interactions NBONDS: found 15605 intra-atom interactions NBONDS: found 15612 intra-atom interactions NBONDS: found 15601 intra-atom interactions NBONDS: found 15603 intra-atom interactions NBONDS: found 15650 intra-atom interactions NBONDS: found 15652 intra-atom interactions NBONDS: found 15682 intra-atom interactions NBONDS: found 15670 intra-atom interactions NBONDS: found 15656 intra-atom interactions NBONDS: found 15670 intra-atom interactions NBONDS: found 15675 intra-atom interactions NBONDS: found 15690 intra-atom interactions NBONDS: found 15686 intra-atom interactions NBONDS: found 15695 intra-atom interactions NBONDS: found 15693 intra-atom interactions NBONDS: found 15681 intra-atom interactions NBONDS: found 15658 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=205304.435 E(kin)=81547.275 temperature=40410.099 | | Etotal =123757.160 grad(E)=874.101 E(BOND)=49886.863 E(ANGL)=30045.929 | | E(DIHE)=0.000 E(IMPR)=20386.819 E(VDW )=156.044 E(CDIH)=1421.357 | | E(NOE )=21402.966 E(PLAN)=457.182 | ------------------------------------------------------------------------------- NBONDS: found 15641 intra-atom interactions NBONDS: found 15627 intra-atom interactions NBONDS: found 15602 intra-atom interactions NBONDS: found 15602 intra-atom interactions NBONDS: found 15559 intra-atom interactions NBONDS: found 15517 intra-atom interactions NBONDS: found 15459 intra-atom interactions NBONDS: found 15412 intra-atom interactions NBONDS: found 15411 intra-atom interactions NBONDS: found 15451 intra-atom interactions NBONDS: found 15479 intra-atom interactions NBONDS: found 15484 intra-atom interactions NBONDS: found 15478 intra-atom interactions NBONDS: found 15441 intra-atom interactions NBONDS: found 15423 intra-atom interactions NBONDS: found 15409 intra-atom interactions NBONDS: found 15388 intra-atom interactions NBONDS: found 15388 intra-atom interactions NBONDS: found 15364 intra-atom interactions NBONDS: found 15353 intra-atom interactions NBONDS: found 15360 intra-atom interactions NBONDS: found 15356 intra-atom interactions NBONDS: found 15397 intra-atom interactions NBONDS: found 15385 intra-atom interactions NBONDS: found 15382 intra-atom interactions NBONDS: found 15370 intra-atom interactions NBONDS: found 15375 intra-atom interactions NBONDS: found 15366 intra-atom interactions NBONDS: found 15363 intra-atom interactions NBONDS: found 15371 intra-atom interactions NBONDS: found 15402 intra-atom interactions NBONDS: found 15386 intra-atom interactions NBONDS: found 15385 intra-atom interactions NBONDS: found 15357 intra-atom interactions NBONDS: found 15324 intra-atom interactions NBONDS: found 15307 intra-atom interactions NBONDS: found 15256 intra-atom interactions NBONDS: found 15254 intra-atom interactions NBONDS: found 15272 intra-atom interactions NBONDS: found 15274 intra-atom interactions NBONDS: found 15241 intra-atom interactions NBONDS: found 15242 intra-atom interactions NBONDS: found 15232 intra-atom interactions NBONDS: found 15231 intra-atom interactions NBONDS: found 15268 intra-atom interactions NBONDS: found 15304 intra-atom interactions NBONDS: found 15321 intra-atom interactions NBONDS: found 15335 intra-atom interactions NBONDS: found 15391 intra-atom interactions NBONDS: found 15437 intra-atom interactions NBONDS: found 15475 intra-atom interactions NBONDS: found 15490 intra-atom interactions NBONDS: found 15493 intra-atom interactions NBONDS: found 15500 intra-atom interactions NBONDS: found 15484 intra-atom interactions NBONDS: found 15480 intra-atom interactions NBONDS: found 15451 intra-atom interactions NBONDS: found 15471 intra-atom interactions NBONDS: found 15476 intra-atom interactions NBONDS: found 15502 intra-atom interactions NBONDS: found 15499 intra-atom interactions NBONDS: found 15531 intra-atom interactions NBONDS: found 15544 intra-atom interactions NBONDS: found 15569 intra-atom interactions NBONDS: found 15599 intra-atom interactions NBONDS: found 15627 intra-atom interactions NBONDS: found 15678 intra-atom interactions NBONDS: found 15715 intra-atom interactions NBONDS: found 15774 intra-atom interactions NBONDS: found 15786 intra-atom interactions NBONDS: found 15806 intra-atom interactions NBONDS: found 15838 intra-atom interactions NBONDS: found 15838 intra-atom interactions NBONDS: found 15845 intra-atom interactions NBONDS: found 15845 intra-atom interactions NBONDS: found 15845 intra-atom interactions NBONDS: found 15833 intra-atom interactions NBONDS: found 15804 intra-atom interactions NBONDS: found 15781 intra-atom interactions NBONDS: found 15776 intra-atom interactions NBONDS: found 15769 intra-atom interactions NBONDS: found 15752 intra-atom interactions NBONDS: found 15775 intra-atom interactions NBONDS: found 15781 intra-atom interactions NBONDS: found 15789 intra-atom interactions NBONDS: found 15782 intra-atom interactions NBONDS: found 15767 intra-atom interactions NBONDS: found 15807 intra-atom interactions NBONDS: found 15805 intra-atom interactions NBONDS: found 15800 intra-atom interactions NBONDS: found 15805 intra-atom interactions NBONDS: found 15836 intra-atom interactions NBONDS: found 15887 intra-atom interactions NBONDS: found 15922 intra-atom interactions NBONDS: found 15980 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=156890.333 E(kin)=69726.788 temperature=34552.551 | | Etotal =87163.545 grad(E)=775.096 E(BOND)=15337.719 E(ANGL)=29484.051 | | E(DIHE)=0.000 E(IMPR)=15201.464 E(VDW )=160.639 E(CDIH)=1351.597 | | E(NOE )=25263.222 E(PLAN)=364.853 | ------------------------------------------------------------------------------- NBONDS: found 15998 intra-atom interactions NBONDS: found 16022 intra-atom interactions NBONDS: found 16021 intra-atom interactions NBONDS: found 16051 intra-atom interactions NBONDS: found 16087 intra-atom interactions NBONDS: found 16089 intra-atom interactions NBONDS: found 16105 intra-atom interactions NBONDS: found 16085 intra-atom interactions NBONDS: found 16048 intra-atom interactions NBONDS: found 16020 intra-atom interactions NBONDS: found 15969 intra-atom interactions NBONDS: found 15930 intra-atom interactions NBONDS: found 15947 intra-atom interactions NBONDS: found 15950 intra-atom interactions NBONDS: found 15947 intra-atom interactions NBONDS: found 15912 intra-atom interactions NBONDS: found 15900 intra-atom interactions NBONDS: found 15898 intra-atom interactions NBONDS: found 15930 intra-atom interactions NBONDS: found 15954 intra-atom interactions NBONDS: found 15942 intra-atom interactions NBONDS: found 15933 intra-atom interactions NBONDS: found 15923 intra-atom interactions NBONDS: found 15901 intra-atom interactions NBONDS: found 15906 intra-atom interactions NBONDS: found 15921 intra-atom interactions NBONDS: found 15924 intra-atom interactions NBONDS: found 15933 intra-atom interactions NBONDS: found 15929 intra-atom interactions NBONDS: found 15915 intra-atom interactions NBONDS: found 15899 intra-atom interactions NBONDS: found 15899 intra-atom interactions NBONDS: found 15882 intra-atom interactions NBONDS: found 15888 intra-atom interactions NBONDS: found 15857 intra-atom interactions NBONDS: found 15850 intra-atom interactions NBONDS: found 15824 intra-atom interactions NBONDS: found 15812 intra-atom interactions NBONDS: found 15795 intra-atom interactions NBONDS: found 15803 intra-atom interactions NBONDS: found 15800 intra-atom interactions NBONDS: found 15786 intra-atom interactions NBONDS: found 15775 intra-atom interactions NBONDS: found 15785 intra-atom interactions NBONDS: found 15759 intra-atom interactions NBONDS: found 15744 intra-atom interactions NBONDS: found 15745 intra-atom interactions NBONDS: found 15740 intra-atom interactions NBONDS: found 15731 intra-atom interactions NBONDS: found 15700 intra-atom interactions NBONDS: found 15699 intra-atom interactions NBONDS: found 15683 intra-atom interactions NBONDS: found 15666 intra-atom interactions NBONDS: found 15677 intra-atom interactions NBONDS: found 15647 intra-atom interactions NBONDS: found 15634 intra-atom interactions NBONDS: found 15636 intra-atom interactions NBONDS: found 15614 intra-atom interactions NBONDS: found 15613 intra-atom interactions NBONDS: found 15617 intra-atom interactions NBONDS: found 15616 intra-atom interactions NBONDS: found 15622 intra-atom interactions NBONDS: found 15635 intra-atom interactions NBONDS: found 15640 intra-atom interactions NBONDS: found 15663 intra-atom interactions NBONDS: found 15650 intra-atom interactions NBONDS: found 15661 intra-atom interactions NBONDS: found 15675 intra-atom interactions NBONDS: found 15635 intra-atom interactions NBONDS: found 15616 intra-atom interactions NBONDS: found 15588 intra-atom interactions NBONDS: found 15570 intra-atom interactions NBONDS: found 15566 intra-atom interactions NBONDS: found 15558 intra-atom interactions NBONDS: found 15574 intra-atom interactions NBONDS: found 15570 intra-atom interactions NBONDS: found 15590 intra-atom interactions NBONDS: found 15581 intra-atom interactions NBONDS: found 15571 intra-atom interactions NBONDS: found 15570 intra-atom interactions NBONDS: found 15549 intra-atom interactions NBONDS: found 15545 intra-atom interactions NBONDS: found 15527 intra-atom interactions NBONDS: found 15532 intra-atom interactions NBONDS: found 15526 intra-atom interactions NBONDS: found 15512 intra-atom interactions NBONDS: found 15507 intra-atom interactions NBONDS: found 15514 intra-atom interactions NBONDS: found 15513 intra-atom interactions NBONDS: found 15513 intra-atom interactions NBONDS: found 15501 intra-atom interactions NBONDS: found 15476 intra-atom interactions NBONDS: found 15465 intra-atom interactions NBONDS: found 15481 intra-atom interactions NBONDS: found 15473 intra-atom interactions NBONDS: found 15484 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=169258.145 E(kin)=64169.399 temperature=31798.632 | | Etotal =105088.747 grad(E)=760.909 E(BOND)=31617.643 E(ANGL)=28259.417 | | E(DIHE)=0.000 E(IMPR)=20329.630 E(VDW )=147.739 E(CDIH)=1327.308 | | E(NOE )=23005.164 E(PLAN)=401.847 | ------------------------------------------------------------------------------- NBONDS: found 15493 intra-atom interactions NBONDS: found 15492 intra-atom interactions NBONDS: found 15498 intra-atom interactions NBONDS: found 15502 intra-atom interactions NBONDS: found 15497 intra-atom interactions NBONDS: found 15466 intra-atom interactions NBONDS: found 15472 intra-atom interactions NBONDS: found 15488 intra-atom interactions NBONDS: found 15469 intra-atom interactions NBONDS: found 15462 intra-atom interactions NBONDS: found 15482 intra-atom interactions NBONDS: found 15458 intra-atom interactions NBONDS: found 15480 intra-atom interactions NBONDS: found 15483 intra-atom interactions NBONDS: found 15478 intra-atom interactions NBONDS: found 15484 intra-atom interactions NBONDS: found 15476 intra-atom interactions NBONDS: found 15506 intra-atom interactions NBONDS: found 15500 intra-atom interactions NBONDS: found 15518 intra-atom interactions NBONDS: found 15527 intra-atom interactions NBONDS: found 15523 intra-atom interactions NBONDS: found 15517 intra-atom interactions NBONDS: found 15516 intra-atom interactions NBONDS: found 15534 intra-atom interactions NBONDS: found 15575 intra-atom interactions NBONDS: found 15618 intra-atom interactions NBONDS: found 15640 intra-atom interactions NBONDS: found 15656 intra-atom interactions NBONDS: found 15664 intra-atom interactions NBONDS: found 15659 intra-atom interactions NBONDS: found 15690 intra-atom interactions NBONDS: found 15697 intra-atom interactions NBONDS: found 15699 intra-atom interactions NBONDS: found 15688 intra-atom interactions NBONDS: found 15669 intra-atom interactions NBONDS: found 15636 intra-atom interactions NBONDS: found 15627 intra-atom interactions NBONDS: found 15584 intra-atom interactions NBONDS: found 15576 intra-atom interactions NBONDS: found 15586 intra-atom interactions NBONDS: found 15574 intra-atom interactions NBONDS: found 15576 intra-atom interactions NBONDS: found 15568 intra-atom interactions NBONDS: found 15587 intra-atom interactions NBONDS: found 15616 intra-atom interactions NBONDS: found 15636 intra-atom interactions NBONDS: found 15637 intra-atom interactions NBONDS: found 15636 intra-atom interactions NBONDS: found 15616 intra-atom interactions NBONDS: found 15600 intra-atom interactions NBONDS: found 15586 intra-atom interactions NBONDS: found 15553 intra-atom interactions NBONDS: found 15549 intra-atom interactions NBONDS: found 15530 intra-atom interactions NBONDS: found 15543 intra-atom interactions NBONDS: found 15549 intra-atom interactions NBONDS: found 15568 intra-atom interactions NBONDS: found 15592 intra-atom interactions NBONDS: found 15624 intra-atom interactions NBONDS: found 15625 intra-atom interactions NBONDS: found 15617 intra-atom interactions NBONDS: found 15650 intra-atom interactions NBONDS: found 15629 intra-atom interactions NBONDS: found 15613 intra-atom interactions NBONDS: found 15571 intra-atom interactions NBONDS: found 15562 intra-atom interactions NBONDS: found 15538 intra-atom interactions NBONDS: found 15515 intra-atom interactions NBONDS: found 15523 intra-atom interactions NBONDS: found 15495 intra-atom interactions NBONDS: found 15481 intra-atom interactions NBONDS: found 15470 intra-atom interactions NBONDS: found 15457 intra-atom interactions NBONDS: found 15454 intra-atom interactions NBONDS: found 15452 intra-atom interactions NBONDS: found 15455 intra-atom interactions NBONDS: found 15466 intra-atom interactions NBONDS: found 15455 intra-atom interactions NBONDS: found 15438 intra-atom interactions NBONDS: found 15433 intra-atom interactions NBONDS: found 15433 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=120346.379 E(kin)=44308.292 temperature=21956.619 | | Etotal =76038.086 grad(E)=591.247 E(BOND)=27172.289 E(ANGL)=16652.061 | | E(DIHE)=0.000 E(IMPR)=9176.262 E(VDW )=141.155 E(CDIH)=1592.560 | | E(NOE )=20888.275 E(PLAN)=415.485 | ------------------------------------------------------------------------------- NBONDS: found 15431 intra-atom interactions NBONDS: found 15395 intra-atom interactions NBONDS: found 15370 intra-atom interactions NBONDS: found 15366 intra-atom interactions NBONDS: found 15341 intra-atom interactions NBONDS: found 15300 intra-atom interactions NBONDS: found 15267 intra-atom interactions NBONDS: found 15248 intra-atom interactions NBONDS: found 15211 intra-atom interactions NBONDS: found 15176 intra-atom interactions NBONDS: found 15184 intra-atom interactions NBONDS: found 15176 intra-atom interactions NBONDS: found 15152 intra-atom interactions NBONDS: found 15117 intra-atom interactions NBONDS: found 15111 intra-atom interactions NBONDS: found 15117 intra-atom interactions NBONDS: found 15107 intra-atom interactions NBONDS: found 15080 intra-atom interactions NBONDS: found 15080 intra-atom interactions NBONDS: found 15085 intra-atom interactions NBONDS: found 15083 intra-atom interactions NBONDS: found 15063 intra-atom interactions NBONDS: found 15070 intra-atom interactions NBONDS: found 15105 intra-atom interactions NBONDS: found 15112 intra-atom interactions NBONDS: found 15118 intra-atom interactions NBONDS: found 15126 intra-atom interactions NBONDS: found 15150 intra-atom interactions NBONDS: found 15133 intra-atom interactions NBONDS: found 15155 intra-atom interactions NBONDS: found 15149 intra-atom interactions NBONDS: found 15166 intra-atom interactions NBONDS: found 15175 intra-atom interactions NBONDS: found 15145 intra-atom interactions NBONDS: found 15150 intra-atom interactions NBONDS: found 15165 intra-atom interactions NBONDS: found 15170 intra-atom interactions NBONDS: found 15173 intra-atom interactions NBONDS: found 15178 intra-atom interactions NBONDS: found 15199 intra-atom interactions NBONDS: found 15226 intra-atom interactions NBONDS: found 15217 intra-atom interactions NBONDS: found 15227 intra-atom interactions NBONDS: found 15224 intra-atom interactions NBONDS: found 15217 intra-atom interactions NBONDS: found 15204 intra-atom interactions NBONDS: found 15187 intra-atom interactions NBONDS: found 15189 intra-atom interactions NBONDS: found 15164 intra-atom interactions NBONDS: found 15145 intra-atom interactions NBONDS: found 15153 intra-atom interactions NBONDS: found 15147 intra-atom interactions NBONDS: found 15157 intra-atom interactions NBONDS: found 15172 intra-atom interactions NBONDS: found 15181 intra-atom interactions NBONDS: found 15196 intra-atom interactions NBONDS: found 15193 intra-atom interactions NBONDS: found 15182 intra-atom interactions NBONDS: found 15223 intra-atom interactions NBONDS: found 15226 intra-atom interactions NBONDS: found 15268 intra-atom interactions NBONDS: found 15312 intra-atom interactions NBONDS: found 15306 intra-atom interactions NBONDS: found 15323 intra-atom interactions NBONDS: found 15344 intra-atom interactions NBONDS: found 15352 intra-atom interactions NBONDS: found 15369 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=85341.415 E(kin)=30958.825 temperature=15341.398 | | Etotal =54382.590 grad(E)=450.818 E(BOND)=13191.293 E(ANGL)=13512.837 | | E(DIHE)=0.000 E(IMPR)=8503.046 E(VDW )=138.738 E(CDIH)=1319.977 | | E(NOE )=17250.411 E(PLAN)=466.288 | ------------------------------------------------------------------------------- NBONDS: found 15396 intra-atom interactions NBONDS: found 15395 intra-atom interactions NBONDS: found 15409 intra-atom interactions NBONDS: found 15421 intra-atom interactions NBONDS: found 15460 intra-atom interactions NBONDS: found 15455 intra-atom interactions NBONDS: found 15448 intra-atom interactions NBONDS: found 15417 intra-atom interactions NBONDS: found 15414 intra-atom interactions NBONDS: found 15398 intra-atom interactions NBONDS: found 15382 intra-atom interactions NBONDS: found 15374 intra-atom interactions NBONDS: found 15366 intra-atom interactions NBONDS: found 15353 intra-atom interactions NBONDS: found 15389 intra-atom interactions NBONDS: found 15404 intra-atom interactions NBONDS: found 15414 intra-atom interactions NBONDS: found 15450 intra-atom interactions NBONDS: found 15447 intra-atom interactions NBONDS: found 15478 intra-atom interactions NBONDS: found 15496 intra-atom interactions NBONDS: found 15489 intra-atom interactions NBONDS: found 15511 intra-atom interactions NBONDS: found 15528 intra-atom interactions NBONDS: found 15566 intra-atom interactions NBONDS: found 15580 intra-atom interactions NBONDS: found 15549 intra-atom interactions NBONDS: found 15517 intra-atom interactions NBONDS: found 15531 intra-atom interactions CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> if ($image=1) then NEXTCD: condition evaluated as false X-PLOR> vector do (store7=x) (all) ! Store first image in stores. X-PLOR> vector do (store8=y) (all) X-PLOR> vector do (store9=z) (all) X-PLOR> vector do (store4=vx) (all) X-PLOR> vector do (store5=vy) (all) X-PLOR> vector do (store6=vz) (all) X-PLOR> end if X-PLOR> X-PLOR>end loop imag X-PLOR>for $image in (1 -1) loop imag X-PLOR> X-PLOR> coordinates initialize end X-PLOR> coordinates X-PLOR>REMARK FILENAME="/csb/pbm/0/dcs/ws/xplor/italy2/dg.pdb" X-PLOR>REMARK DATE:17-Aug-96 18:01:14 created by user: X-PLOR>ATOM 1 P GUA 1 13.912 3.781 -7.514 1.00 0.00 A X-PLOR>ATOM 2 O1P GUA 1 12.584 4.792 -8.003 1.00 0.00 A X-PLOR>ATOM 3 O2P GUA 1 13.761 3.238 -8.090 1.00 0.00 A X-PLOR>ATOM 4 O5' GUA 1 13.890 3.552 -4.910 1.00 0.00 A X-PLOR>ATOM 5 H5T GUA 1 11.709 5.022 -9.142 1.00 0.00 A X-PLOR>ATOM 6 O5T GUA 1 13.545 1.553 -7.639 1.00 0.00 A X-PLOR>ATOM 7 C5' GUA 1 12.160 3.799 -7.007 1.00 0.00 A X-PLOR>ATOM 8 H5' GUA 1 12.871 2.506 -6.965 1.00 0.00 A X-PLOR>ATOM 9 H5'' GUA 1 11.728 2.786 -6.949 1.00 0.00 A X-PLOR>ATOM 10 C4' GUA 1 10.962 4.130 -6.084 1.00 0.00 A X-PLOR>ATOM 11 H4' GUA 1 11.800 4.002 -4.719 1.00 0.00 A X-PLOR>ATOM 12 O4' GUA 1 11.851 4.348 -4.088 1.00 0.00 A X-PLOR>ATOM 13 C1' GUA 1 11.006 3.265 -6.360 1.00 0.00 A X-PLOR>ATOM 14 H1' GUA 1 11.414 4.373 -4.968 1.00 0.00 A X-PLOR>ATOM 15 N9 GUA 1 11.487 4.117 -4.260 1.00 0.00 A X-PLOR>ATOM 16 C4 GUA 1 11.837 2.503 -4.140 1.00 0.00 A X-PLOR>ATOM 17 N3 GUA 1 11.589 3.885 -3.247 1.00 0.00 A X-PLOR>ATOM 18 C2 GUA 1 11.135 3.877 -2.526 1.00 0.00 A X-PLOR>ATOM 19 N2 GUA 1 10.446 4.269 -2.464 1.00 0.00 A X-PLOR>ATOM 20 H21 GUA 1 10.167 3.051 -2.828 1.00 0.00 A X-PLOR>ATOM 21 H22 GUA 1 11.741 2.627 -1.836 1.00 0.00 A X-PLOR>ATOM 22 N1 GUA 1 12.367 4.060 -0.465 1.00 0.00 A X-PLOR>ATOM 23 H1 GUA 1 11.042 2.385 -0.436 1.00 0.00 A X-PLOR>ATOM 24 C6 GUA 1 11.355 4.191 -1.698 1.00 0.00 A X-PLOR>ATOM 25 O6 GUA 1 10.406 5.530 -0.979 1.00 0.00 A X-PLOR>ATOM 26 C5 GUA 1 11.742 4.745 -2.817 1.00 0.00 A X-PLOR>ATOM 27 N7 GUA 1 11.841 4.895 -3.000 1.00 0.00 A X-PLOR>ATOM 28 C8 GUA 1 12.199 5.210 -4.243 1.00 0.00 A X-PLOR>ATOM 29 H8 GUA 1 9.934 5.525 -4.284 1.00 0.00 A X-PLOR>ATOM 30 C2' GUA 1 10.752 3.255 -5.798 1.00 0.00 A X-PLOR>ATOM 31 H2' GUA 1 9.333 3.281 -4.542 1.00 0.00 A X-PLOR>ATOM 32 O2' GUA 1 11.626 3.823 -4.455 1.00 0.00 A X-PLOR>ATOM 33 HO2' GUA 1 10.795 2.895 -4.984 1.00 0.00 A X-PLOR>ATOM 34 C3' GUA 1 10.945 5.007 -5.041 1.00 0.00 A X-PLOR>ATOM 35 H3' GUA 1 9.620 2.860 -6.457 1.00 0.00 A X-PLOR>ATOM 36 O3' GUA 1 9.641 4.893 -6.171 1.00 0.00 A X-PLOR>ATOM 37 P GUA 2 9.848 2.482 -7.979 1.00 0.00 A X-PLOR>ATOM 38 O1P GUA 2 9.615 4.403 -7.297 1.00 0.00 A X-PLOR>ATOM 39 O2P GUA 2 10.458 2.618 -7.729 1.00 0.00 A X-PLOR>ATOM 40 O5' GUA 2 10.023 0.663 -6.544 1.00 0.00 A X-PLOR>ATOM 41 C5' GUA 2 9.181 1.500 -7.033 1.00 0.00 A X-PLOR>ATOM 42 H5' GUA 2 9.536 1.456 -6.249 1.00 0.00 A X-PLOR>ATOM 43 H5'' GUA 2 8.969 1.811 -6.746 1.00 0.00 A X-PLOR>ATOM 44 C4' GUA 2 11.242 0.040 -4.675 1.00 0.00 A X-PLOR>ATOM 45 H4' GUA 2 10.128 0.070 -5.890 1.00 0.00 A X-PLOR>ATOM 46 O4' GUA 2 9.403 0.672 -5.659 1.00 0.00 A X-PLOR>ATOM 47 C1' GUA 2 8.487 0.044 -5.785 1.00 0.00 A X-PLOR>ATOM 48 H1' GUA 2 8.815 1.759 -4.669 1.00 0.00 A X-PLOR>ATOM 49 N9 GUA 2 10.855 -0.455 -3.975 1.00 0.00 A X-PLOR>ATOM 50 C4 GUA 2 9.388 1.791 -3.867 1.00 0.00 A X-PLOR>ATOM 51 N3 GUA 2 9.966 1.119 -2.273 1.00 0.00 A X-PLOR>ATOM 52 C2 GUA 2 9.818 1.493 -2.061 1.00 0.00 A X-PLOR>ATOM 53 N2 GUA 2 9.935 0.887 -1.550 1.00 0.00 A X-PLOR>ATOM 54 H21 GUA 2 8.680 -0.219 -1.858 1.00 0.00 A X-PLOR>ATOM 55 H22 GUA 2 8.262 0.126 -1.409 1.00 0.00 A X-PLOR>ATOM 56 N1 GUA 2 9.806 1.193 -1.323 1.00 0.00 A X-PLOR>ATOM 57 H1 GUA 2 7.179 2.330 -1.844 1.00 0.00 A X-PLOR>ATOM 58 C6 GUA 2 9.314 3.788 -1.421 1.00 0.00 A X-PLOR>ATOM 59 O6 GUA 2 8.486 4.308 -0.411 1.00 0.00 A X-PLOR>ATOM 60 C5 GUA 2 9.784 1.389 -3.910 1.00 0.00 A X-PLOR>ATOM 61 N7 GUA 2 10.099 0.827 -3.956 1.00 0.00 A X-PLOR>ATOM 62 C8 GUA 2 9.384 0.958 -5.271 1.00 0.00 A X-PLOR>ATOM 63 H8 GUA 2 8.616 2.542 -4.159 1.00 0.00 A X-PLOR>ATOM 64 C2' GUA 2 8.641 0.721 -4.633 1.00 0.00 A X-PLOR>ATOM 65 H2' GUA 2 6.897 0.966 -3.637 1.00 0.00 A X-PLOR>ATOM 66 O2' GUA 2 7.745 0.827 -5.496 1.00 0.00 A X-PLOR>ATOM 67 HO2' GUA 2 8.621 -0.459 -6.029 1.00 0.00 A X-PLOR>ATOM 68 C3' GUA 2 9.171 0.507 -6.129 1.00 0.00 A X-PLOR>ATOM 69 H3' GUA 2 7.957 1.649 -4.293 1.00 0.00 A X-PLOR>ATOM 70 O3' GUA 2 8.508 0.829 -5.572 1.00 0.00 A X-PLOR>ATOM 71 P CYT 3 8.915 -0.902 -7.392 1.00 0.00 A X-PLOR>ATOM 72 O1P CYT 3 9.789 -2.853 -7.084 1.00 0.00 A X-PLOR>ATOM 73 O2P CYT 3 9.570 -1.188 -7.137 1.00 0.00 A X-PLOR>ATOM 74 O5' CYT 3 7.172 -1.617 -6.460 1.00 0.00 A X-PLOR>ATOM 75 C5' CYT 3 7.450 -1.779 -6.052 1.00 0.00 A X-PLOR>ATOM 76 H5' CYT 3 8.484 -1.769 -5.522 1.00 0.00 A X-PLOR>ATOM 77 H5'' CYT 3 7.140 -1.787 -6.135 1.00 0.00 A X-PLOR>ATOM 78 C4' CYT 3 7.992 -3.242 -4.473 1.00 0.00 A X-PLOR>ATOM 79 H4' CYT 3 8.852 -3.546 -4.299 1.00 0.00 A X-PLOR>ATOM 80 O4' CYT 3 7.201 -2.301 -4.094 1.00 0.00 A X-PLOR>ATOM 81 C1' CYT 3 7.960 -3.094 -3.409 1.00 0.00 A X-PLOR>ATOM 82 H1' CYT 3 8.184 -0.695 -3.693 1.00 0.00 A X-PLOR>ATOM 83 N1 CYT 3 7.726 -0.395 -3.963 1.00 0.00 A X-PLOR>ATOM 84 C6 CYT 3 7.385 -0.502 -4.428 1.00 0.00 A X-PLOR>ATOM 85 H6 CYT 3 7.274 -0.204 -3.764 1.00 0.00 A X-PLOR>ATOM 86 C2 CYT 3 8.216 -1.138 -2.804 1.00 0.00 A X-PLOR>ATOM 87 O2 CYT 3 8.113 -0.657 -2.253 1.00 0.00 A X-PLOR>ATOM 88 N3 CYT 3 7.632 2.005 -1.756 1.00 0.00 A X-PLOR>ATOM 89 C4 CYT 3 7.736 1.519 -2.232 1.00 0.00 A X-PLOR>ATOM 90 N4 CYT 3 6.716 2.324 -1.246 1.00 0.00 A X-PLOR>ATOM 91 H41 CYT 3 5.657 1.692 -1.795 1.00 0.00 A X-PLOR>ATOM 92 H42 CYT 3 6.165 0.801 -1.110 1.00 0.00 A X-PLOR>ATOM 93 C5 CYT 3 7.273 2.535 -3.203 1.00 0.00 A X-PLOR>ATOM 94 H5 CYT 3 6.318 2.141 -3.287 1.00 0.00 A X-PLOR>ATOM 95 C2' CYT 3 6.521 -2.991 -3.990 1.00 0.00 A X-PLOR>ATOM 96 H2' CYT 3 6.034 -2.478 -3.680 1.00 0.00 A X-PLOR>ATOM 97 O2' CYT 3 6.869 -3.221 -3.963 1.00 0.00 A X-PLOR>ATOM 98 HO2' CYT 3 7.567 -3.602 -3.786 1.00 0.00 A X-PLOR>ATOM 99 C3' CYT 3 6.325 -1.077 -4.970 1.00 0.00 A X-PLOR>ATOM 100 H3' CYT 3 6.585 -3.066 -4.297 1.00 0.00 A X-PLOR>ATOM 101 O3' CYT 3 7.611 -3.922 -4.795 1.00 0.00 A X-PLOR>ATOM 102 P ADE 4 7.571 -5.557 -4.894 1.00 0.00 A X-PLOR>ATOM 103 O1P ADE 4 7.048 -4.991 -5.903 1.00 0.00 A X-PLOR>ATOM 104 O2P ADE 4 6.589 -3.916 -6.841 1.00 0.00 A X-PLOR>ATOM 105 O5' ADE 4 7.380 -5.339 -2.724 1.00 0.00 A X-PLOR>ATOM 106 C5' ADE 4 5.158 -4.855 -4.469 1.00 0.00 A X-PLOR>ATOM 107 H5' ADE 4 6.624 -5.636 -2.733 1.00 0.00 A X-PLOR>ATOM 108 H5'' ADE 4 5.074 -3.767 -4.002 1.00 0.00 A X-PLOR>ATOM 109 C4' ADE 4 5.421 -5.810 -3.162 1.00 0.00 A X-PLOR>ATOM 110 H4' ADE 4 5.351 -3.898 -4.314 1.00 0.00 A X-PLOR>ATOM 111 O4' ADE 4 6.085 -4.643 -1.652 1.00 0.00 A X-PLOR>ATOM 112 C1' ADE 4 5.252 -4.614 -2.267 1.00 0.00 A X-PLOR>ATOM 113 H1' ADE 4 5.082 -3.226 -1.944 1.00 0.00 A X-PLOR>ATOM 114 N9 ADE 4 5.153 -1.965 -1.778 1.00 0.00 A X-PLOR>ATOM 115 C4 ADE 4 5.286 -2.385 -1.768 1.00 0.00 A X-PLOR>ATOM 116 N3 ADE 4 5.037 -3.081 -1.220 1.00 0.00 A X-PLOR>ATOM 117 C2 ADE 4 4.926 -1.889 -1.977 1.00 0.00 A X-PLOR>ATOM 118 H2 ADE 4 4.344 -2.623 -0.090 1.00 0.00 A X-PLOR>ATOM 119 N1 ADE 4 4.973 -2.202 0.693 1.00 0.00 A X-PLOR>ATOM 120 C6 ADE 4 4.749 0.924 -1.406 1.00 0.00 A X-PLOR>ATOM 121 N6 ADE 4 5.208 1.273 -0.363 1.00 0.00 A X-PLOR>ATOM 122 H61 ADE 4 4.272 1.373 -0.484 1.00 0.00 A X-PLOR>ATOM 123 H62 ADE 4 4.343 1.025 -0.441 1.00 0.00 A X-PLOR>ATOM 124 C5 ADE 4 4.164 0.273 -2.452 1.00 0.00 A X-PLOR>ATOM 125 N7 ADE 4 5.104 -1.026 -3.165 1.00 0.00 A X-PLOR>ATOM 126 C8 ADE 4 4.920 -2.824 -3.091 1.00 0.00 A X-PLOR>ATOM 127 H8 ADE 4 5.579 -2.269 -2.611 1.00 0.00 A X-PLOR>ATOM 128 C2' ADE 4 5.479 -4.566 -1.884 1.00 0.00 A X-PLOR>ATOM 129 H2' ADE 4 3.439 -3.641 -1.838 1.00 0.00 A X-PLOR>ATOM 130 O2' ADE 4 4.953 -4.181 -3.168 1.00 0.00 A X-PLOR>ATOM 131 HO2' ADE 4 5.924 -6.004 -0.988 1.00 0.00 A X-PLOR>ATOM 132 C3' ADE 4 5.455 -5.469 -2.388 1.00 0.00 A X-PLOR>ATOM 133 H3' ADE 4 4.041 -3.364 -3.135 1.00 0.00 A X-PLOR>ATOM 134 O3' ADE 4 4.332 -3.420 -4.933 1.00 0.00 A X-PLOR>ATOM 135 P GUA 5 3.973 -6.571 -3.899 1.00 0.00 A X-PLOR>ATOM 136 O1P GUA 5 4.706 -7.140 -3.825 1.00 0.00 A X-PLOR>ATOM 137 O2P GUA 5 3.823 -6.223 -4.432 1.00 0.00 A X-PLOR>ATOM 138 O5' GUA 5 4.448 -6.592 -1.550 1.00 0.00 A X-PLOR>ATOM 139 C5' GUA 5 2.700 -4.736 -3.899 1.00 0.00 A X-PLOR>ATOM 140 H5' GUA 5 4.219 -5.512 -1.770 1.00 0.00 A X-PLOR>ATOM 141 H5'' GUA 5 3.228 -5.833 -1.717 1.00 0.00 A X-PLOR>ATOM 142 C4' GUA 5 2.754 -6.145 -0.679 1.00 0.00 A X-PLOR>ATOM 143 H4' GUA 5 2.651 -5.774 -2.696 1.00 0.00 A X-PLOR>ATOM 144 O4' GUA 5 2.172 -4.574 -1.823 1.00 0.00 A X-PLOR>ATOM 145 C1' GUA 5 2.693 -5.374 -0.188 1.00 0.00 A X-PLOR>ATOM 146 H1' GUA 5 2.565 -4.423 -0.260 1.00 0.00 A X-PLOR>ATOM 147 N9 GUA 5 2.723 -4.604 -0.556 1.00 0.00 A X-PLOR>ATOM 148 C4 GUA 5 1.556 -2.521 -2.323 1.00 0.00 A X-PLOR>ATOM 149 N3 GUA 5 2.451 -2.628 -0.380 1.00 0.00 A X-PLOR>ATOM 150 C2 GUA 5 1.981 -2.448 1.581 1.00 0.00 A X-PLOR>ATOM 151 N2 GUA 5 1.882 -2.312 1.376 1.00 0.00 A X-PLOR>ATOM 152 H21 GUA 5 1.845 -2.965 2.042 1.00 0.00 A X-PLOR>ATOM 153 H22 GUA 5 1.737 -1.638 1.804 1.00 0.00 A X-PLOR>ATOM 154 N1 GUA 5 1.969 -1.590 0.124 1.00 0.00 A X-PLOR>ATOM 155 H1 GUA 5 3.013 -0.489 1.181 1.00 0.00 A X-PLOR>ATOM 156 C6 GUA 5 2.102 0.736 -1.538 1.00 0.00 A X-PLOR>ATOM 157 O6 GUA 5 1.766 0.586 -1.559 1.00 0.00 A X-PLOR>ATOM 158 C5 GUA 5 2.087 -1.638 -2.002 1.00 0.00 A X-PLOR>ATOM 159 N7 GUA 5 2.402 -3.341 -2.126 1.00 0.00 A X-PLOR>ATOM 160 C8 GUA 5 2.350 -3.100 -2.295 1.00 0.00 A X-PLOR>ATOM 161 H8 GUA 5 2.944 -3.150 -1.547 1.00 0.00 A X-PLOR>ATOM 162 C2' GUA 5 1.043 -4.545 -2.042 1.00 0.00 A X-PLOR>ATOM 163 H2' GUA 5 1.128 -4.337 -0.707 1.00 0.00 A X-PLOR>ATOM 164 O2' GUA 5 1.323 -5.310 -1.427 1.00 0.00 A X-PLOR>ATOM 165 HO2' GUA 5 1.437 -5.470 -1.205 1.00 0.00 A X-PLOR>ATOM 166 C3' GUA 5 2.368 -6.038 -1.627 1.00 0.00 A X-PLOR>ATOM 167 H3' GUA 5 2.309 -4.878 -1.716 1.00 0.00 A X-PLOR>ATOM 168 O3' GUA 5 2.140 -6.696 -0.654 1.00 0.00 A X-PLOR>ATOM 169 P GUA 6 1.375 -7.525 -0.717 1.00 0.00 A X-PLOR>ATOM 170 O1P GUA 6 1.931 -8.210 -1.930 1.00 0.00 A X-PLOR>ATOM 171 O2P GUA 6 1.868 -8.099 -1.471 1.00 0.00 A X-PLOR>ATOM 172 O5' GUA 6 1.187 -7.131 0.335 1.00 0.00 A X-PLOR>ATOM 173 C5' GUA 6 0.610 -7.232 0.331 1.00 0.00 A X-PLOR>ATOM 174 H5' GUA 6 1.465 -6.538 0.699 1.00 0.00 A X-PLOR>ATOM 175 H5'' GUA 6 -0.079 -6.965 -1.057 1.00 0.00 A X-PLOR>ATOM 176 C4' GUA 6 -0.169 -6.198 1.252 1.00 0.00 A X-PLOR>ATOM 177 H4' GUA 6 0.711 -5.491 2.052 1.00 0.00 A X-PLOR>ATOM 178 O4' GUA 6 -0.319 -4.685 1.013 1.00 0.00 A X-PLOR>ATOM 179 C1' GUA 6 -0.272 -4.261 2.662 1.00 0.00 A X-PLOR>ATOM 180 H1' GUA 6 -0.359 -4.293 1.470 1.00 0.00 A X-PLOR>ATOM 181 N9 GUA 6 -0.130 -4.265 -0.296 1.00 0.00 A X-PLOR>ATOM 182 C4 GUA 6 -0.924 -2.355 -1.261 1.00 0.00 A X-PLOR>ATOM 183 N3 GUA 6 -0.481 -2.159 -0.116 1.00 0.00 A X-PLOR>ATOM 184 C2 GUA 6 -0.333 -2.064 2.659 1.00 0.00 A X-PLOR>ATOM 185 N2 GUA 6 -1.373 -1.379 1.780 1.00 0.00 A X-PLOR>ATOM 186 H21 GUA 6 -0.915 -1.623 2.585 1.00 0.00 A X-PLOR>ATOM 187 H22 GUA 6 -0.728 -0.736 2.045 1.00 0.00 A X-PLOR>ATOM 188 N1 GUA 6 -0.017 -0.163 0.742 1.00 0.00 A X-PLOR>ATOM 189 H1 GUA 6 0.687 1.031 0.863 1.00 0.00 A X-PLOR>ATOM 190 C6 GUA 6 -0.109 -0.630 0.102 1.00 0.00 A X-PLOR>ATOM 191 O6 GUA 6 -0.491 -0.290 -0.201 1.00 0.00 A X-PLOR>ATOM 192 C5 GUA 6 -0.104 -3.093 -1.287 1.00 0.00 A X-PLOR>ATOM 193 N7 GUA 6 -0.538 -2.886 -0.069 1.00 0.00 A X-PLOR>ATOM 194 C8 GUA 6 -0.385 -3.939 -0.516 1.00 0.00 A X-PLOR>ATOM 195 H8 GUA 6 0.930 -4.440 0.378 1.00 0.00 A X-PLOR>ATOM 196 C2' GUA 6 -1.021 -4.920 1.169 1.00 0.00 A X-PLOR>ATOM 197 H2' GUA 6 -1.670 -3.957 1.698 1.00 0.00 A X-PLOR>ATOM 198 O2' GUA 6 -1.569 -4.511 2.931 1.00 0.00 A X-PLOR>ATOM 199 HO2' GUA 6 -0.884 -5.303 1.958 1.00 0.00 A X-PLOR>ATOM 200 C3' GUA 6 -1.362 -6.009 0.739 1.00 0.00 A X-PLOR>ATOM 201 H3' GUA 6 -1.130 -4.236 -0.714 1.00 0.00 A X-PLOR>ATOM 202 O3' GUA 6 -0.814 -5.755 0.043 1.00 0.00 A X-PLOR>ATOM 203 P GUA 7 -1.572 -7.884 0.355 1.00 0.00 A X-PLOR>ATOM 204 O1P GUA 7 -0.994 -7.811 2.582 1.00 0.00 A X-PLOR>ATOM 205 O2P GUA 7 -2.005 -7.162 2.775 1.00 0.00 A X-PLOR>ATOM 206 O5' GUA 7 -2.525 -5.828 0.094 1.00 0.00 A X-PLOR>ATOM 207 C5' GUA 7 -3.447 -6.570 2.570 1.00 0.00 A X-PLOR>ATOM 208 H5' GUA 7 -1.753 -5.203 1.641 1.00 0.00 A X-PLOR>ATOM 209 H5'' GUA 7 -2.613 -6.295 2.148 1.00 0.00 A X-PLOR>ATOM 210 C4' GUA 7 -3.168 -6.313 1.306 1.00 0.00 A X-PLOR>ATOM 211 H4' GUA 7 -2.284 -5.190 1.282 1.00 0.00 A X-PLOR>ATOM 212 O4' GUA 7 -3.461 -2.755 3.257 1.00 0.00 A X-PLOR>ATOM 213 C1' GUA 7 -2.963 -4.139 3.612 1.00 0.00 A X-PLOR>ATOM 214 H1' GUA 7 -2.806 -3.633 0.172 1.00 0.00 A X-PLOR>ATOM 215 N9 GUA 7 -2.471 -3.042 3.045 1.00 0.00 A X-PLOR>ATOM 216 C4 GUA 7 -3.378 -1.999 2.227 1.00 0.00 A X-PLOR>ATOM 217 N3 GUA 7 -2.759 -1.008 2.083 1.00 0.00 A X-PLOR>ATOM 218 C2 GUA 7 -2.776 -0.508 4.734 1.00 0.00 A X-PLOR>ATOM 219 N2 GUA 7 -3.294 0.432 4.331 1.00 0.00 A X-PLOR>ATOM 220 H21 GUA 7 -3.483 -0.210 3.542 1.00 0.00 A X-PLOR>ATOM 221 H22 GUA 7 -2.518 0.388 0.900 1.00 0.00 A X-PLOR>ATOM 222 N1 GUA 7 -2.627 0.006 3.106 1.00 0.00 A X-PLOR>ATOM 223 H1 GUA 7 -1.577 1.102 1.529 1.00 0.00 A X-PLOR>ATOM 224 C6 GUA 7 -2.502 -0.070 4.312 1.00 0.00 A X-PLOR>ATOM 225 O6 GUA 7 -2.260 0.362 -1.967 1.00 0.00 A X-PLOR>ATOM 226 C5 GUA 7 -2.524 -2.058 1.955 1.00 0.00 A X-PLOR>ATOM 227 N7 GUA 7 -2.263 -3.881 2.927 1.00 0.00 A X-PLOR>ATOM 228 C8 GUA 7 -2.556 -4.061 0.559 1.00 0.00 A X-PLOR>ATOM 229 H8 GUA 7 -2.597 -3.519 -0.538 1.00 0.00 A X-PLOR>ATOM 230 C2' GUA 7 -3.865 -3.403 3.657 1.00 0.00 A X-PLOR>ATOM 231 H2' GUA 7 -3.656 -3.296 0.804 1.00 0.00 A X-PLOR>ATOM 232 O2' GUA 7 -3.641 -4.050 1.282 1.00 0.00 A X-PLOR>ATOM 233 HO2' GUA 7 -3.032 -4.341 4.396 1.00 0.00 A X-PLOR>ATOM 234 C3' GUA 7 -2.820 -5.404 3.029 1.00 0.00 A X-PLOR>ATOM 235 H3' GUA 7 -3.439 -4.553 2.429 1.00 0.00 A X-PLOR>ATOM 236 O3' GUA 7 -3.934 -4.640 3.355 1.00 0.00 A X-PLOR>ATOM 237 P CYT 8 -5.477 -4.281 4.181 1.00 0.00 A X-PLOR>ATOM 238 O1P CYT 8 -5.550 -5.742 4.502 1.00 0.00 A X-PLOR>ATOM 239 O2P CYT 8 -4.651 -7.945 -0.123 1.00 0.00 A X-PLOR>ATOM 240 O5' CYT 8 -5.420 -4.740 3.587 1.00 0.00 A X-PLOR>ATOM 241 C5' CYT 8 -6.044 -6.707 0.807 1.00 0.00 A X-PLOR>ATOM 242 H5' CYT 8 -7.036 -5.841 2.660 1.00 0.00 A X-PLOR>ATOM 243 H5'' CYT 8 -5.570 -7.110 1.400 1.00 0.00 A X-PLOR>ATOM 244 C4' CYT 8 -7.172 -5.987 2.039 1.00 0.00 A X-PLOR>ATOM 245 H4' CYT 8 -6.341 -5.864 3.862 1.00 0.00 A X-PLOR>ATOM 246 O4' CYT 8 -6.698 -5.487 1.662 1.00 0.00 A X-PLOR>ATOM 247 C1' CYT 8 -6.964 -5.007 3.079 1.00 0.00 A X-PLOR>ATOM 248 H1' CYT 8 -6.689 -4.650 1.403 1.00 0.00 A X-PLOR>ATOM 249 N1 CYT 8 -6.179 -4.773 1.427 1.00 0.00 A X-PLOR>ATOM 250 C6 CYT 8 -5.200 -5.743 1.083 1.00 0.00 A X-PLOR>ATOM 251 H6 CYT 8 -5.164 -4.607 1.244 1.00 0.00 A X-PLOR>ATOM 252 C2 CYT 8 -6.196 -6.171 1.841 1.00 0.00 A X-PLOR>ATOM 253 O2 CYT 8 -6.945 -5.471 3.637 1.00 0.00 A X-PLOR>ATOM 254 N3 CYT 8 -6.155 -6.026 2.810 1.00 0.00 A X-PLOR>ATOM 255 C4 CYT 8 -4.905 -6.491 2.565 1.00 0.00 A X-PLOR>ATOM 256 N4 CYT 8 -4.814 -7.434 1.193 1.00 0.00 A X-PLOR>ATOM 257 H41 CYT 8 -5.214 -7.225 2.411 1.00 0.00 A X-PLOR>ATOM 258 H42 CYT 8 -4.990 -6.848 4.183 1.00 0.00 A X-PLOR>ATOM 259 C5 CYT 8 -5.228 -5.299 0.864 1.00 0.00 A X-PLOR>ATOM 260 H5 CYT 8 -4.855 -4.043 1.647 1.00 0.00 A X-PLOR>ATOM 261 C2' CYT 8 -8.345 -5.381 2.214 1.00 0.00 A X-PLOR>ATOM 262 H2' CYT 8 -7.821 -3.869 -0.479 1.00 0.00 A X-PLOR>ATOM 263 O2' CYT 8 -7.340 -5.504 -2.062 1.00 0.00 A X-PLOR>ATOM 264 HO2' CYT 8 -7.103 -6.155 -0.955 1.00 0.00 A X-PLOR>ATOM 265 C3' CYT 8 -7.201 -6.571 2.297 1.00 0.00 A X-PLOR>ATOM 266 H3' CYT 8 -6.935 -6.111 1.226 1.00 0.00 A X-PLOR>ATOM 267 O3' CYT 8 -7.780 -5.761 0.941 1.00 0.00 A X-PLOR>ATOM 268 P URI 9 -9.063 -6.285 2.609 1.00 0.00 A X-PLOR>ATOM 269 O1P URI 9 -9.970 -6.636 3.626 1.00 0.00 A X-PLOR>ATOM 270 O2P URI 9 -8.396 -7.956 0.046 1.00 0.00 A X-PLOR>ATOM 271 O5' URI 9 -9.450 -5.292 2.087 1.00 0.00 A X-PLOR>ATOM 272 C5' URI 9 -10.450 -6.181 -0.250 1.00 0.00 A X-PLOR>ATOM 273 H5' URI 9 -10.330 -5.283 1.355 1.00 0.00 A X-PLOR>ATOM 274 H5'' URI 9 -10.983 -5.848 0.479 1.00 0.00 A X-PLOR>ATOM 275 C4' URI 9 -11.280 -5.643 0.908 1.00 0.00 A X-PLOR>ATOM 276 H4' URI 9 -10.856 -6.294 -1.015 1.00 0.00 A X-PLOR>ATOM 277 O4' URI 9 -11.006 -4.716 -1.291 1.00 0.00 A X-PLOR>ATOM 278 C1' URI 9 -9.344 -3.528 -2.515 1.00 0.00 A X-PLOR>ATOM 279 H1' URI 9 -9.628 -3.537 -2.192 1.00 0.00 A X-PLOR>ATOM 280 N1 URI 9 -9.920 -4.108 -1.682 1.00 0.00 A X-PLOR>ATOM 281 C6 URI 9 -8.837 -4.866 -1.048 1.00 0.00 A X-PLOR>ATOM 282 H6 URI 9 -8.834 -4.020 0.915 1.00 0.00 A X-PLOR>ATOM 283 C2 URI 9 -8.770 -6.440 -2.979 1.00 0.00 A X-PLOR>ATOM 284 O2 URI 9 -9.311 -5.817 -2.523 1.00 0.00 A X-PLOR>ATOM 285 N3 URI 9 -8.138 -5.310 -3.341 1.00 0.00 A X-PLOR>ATOM 286 H3 URI 9 -8.388 -6.311 -4.480 1.00 0.00 A X-PLOR>ATOM 287 C4 URI 9 -8.140 -6.057 -2.018 1.00 0.00 A X-PLOR>ATOM 288 O4 URI 9 -8.428 -5.766 -3.020 1.00 0.00 A X-PLOR>ATOM 289 C5 URI 9 -8.110 -6.314 -1.228 1.00 0.00 A X-PLOR>ATOM 290 H5 URI 9 -6.600 -4.750 -1.591 1.00 0.00 A X-PLOR>ATOM 291 C2' URI 9 -10.416 -4.076 -3.518 1.00 0.00 A X-PLOR>ATOM 292 H2' URI 9 -11.699 -3.239 -2.449 1.00 0.00 A X-PLOR>ATOM 293 O2' URI 9 -10.296 -2.995 -2.803 1.00 0.00 A X-PLOR>ATOM 294 HO2' URI 9 -11.642 -4.866 -2.292 1.00 0.00 A X-PLOR>ATOM 295 C3' URI 9 -10.931 -3.869 -3.268 1.00 0.00 A X-PLOR>ATOM 296 H3' URI 9 -10.289 -5.014 -2.285 1.00 0.00 A X-PLOR>ATOM 297 O3' URI 9 -11.295 -4.091 -3.463 1.00 0.00 A X-PLOR>ATOM 298 P CYT 10 -13.335 -5.738 0.531 1.00 0.00 A X-PLOR>ATOM 299 O1P CYT 10 -12.191 -6.379 -4.962 1.00 0.00 A X-PLOR>ATOM 300 O2P CYT 10 -12.660 -5.993 -2.616 1.00 0.00 A X-PLOR>ATOM 301 O5' CYT 10 -13.013 -4.490 -2.331 1.00 0.00 A X-PLOR>ATOM 302 C5' CYT 10 -13.712 -3.822 -2.286 1.00 0.00 A X-PLOR>ATOM 303 H5' CYT 10 -13.413 -5.126 0.284 1.00 0.00 A X-PLOR>ATOM 304 H5'' CYT 10 -12.318 -4.421 -4.036 1.00 0.00 A X-PLOR>ATOM 305 C4' CYT 10 -14.469 -3.435 0.641 1.00 0.00 A X-PLOR>ATOM 306 H4' CYT 10 -15.339 -2.024 -0.106 1.00 0.00 A X-PLOR>ATOM 307 O4' CYT 10 -14.122 -2.756 -1.990 1.00 0.00 A X-PLOR>ATOM 308 C1' CYT 10 -14.614 -2.853 -1.226 1.00 0.00 A X-PLOR>ATOM 309 H1' CYT 10 -13.946 -3.015 -2.870 1.00 0.00 A X-PLOR>ATOM 310 N1 CYT 10 -15.049 -1.338 2.002 1.00 0.00 A X-PLOR>ATOM 311 C6 CYT 10 -13.798 -3.217 -4.576 1.00 0.00 A X-PLOR>ATOM 312 H6 CYT 10 -13.982 -3.519 -1.115 1.00 0.00 A X-PLOR>ATOM 313 C2 CYT 10 -15.444 -3.479 -0.284 1.00 0.00 A X-PLOR>ATOM 314 O2 CYT 10 -15.076 -3.531 1.327 1.00 0.00 A X-PLOR>ATOM 315 N3 CYT 10 -16.014 -4.528 -2.299 1.00 0.00 A X-PLOR>ATOM 316 C4 CYT 10 -15.909 -4.713 0.381 1.00 0.00 A X-PLOR>ATOM 317 N4 CYT 10 -16.016 -5.414 -1.341 1.00 0.00 A X-PLOR>ATOM 318 H41 CYT 10 -16.759 -4.130 -1.044 1.00 0.00 A X-PLOR>ATOM 319 H42 CYT 10 -15.737 -6.470 0.176 1.00 0.00 A X-PLOR>ATOM 320 C5 CYT 10 -14.407 -3.675 -4.170 1.00 0.00 A X-PLOR>ATOM 321 H5 CYT 10 -15.873 -3.797 0.224 1.00 0.00 A X-PLOR>ATOM 322 C2' CYT 10 -13.853 -1.977 -0.242 1.00 0.00 A X-PLOR>ATOM 323 H2' CYT 10 -12.537 -2.413 -0.381 1.00 0.00 A X-PLOR>ATOM 324 O2' CYT 10 -12.297 -1.765 -3.495 1.00 0.00 A X-PLOR>ATOM 325 HO2' CYT 10 -13.238 -3.668 -3.959 1.00 0.00 A X-PLOR>ATOM 326 C3' CYT 10 -13.944 -2.686 -2.732 1.00 0.00 A X-PLOR>ATOM 327 H3' CYT 10 -13.832 -1.722 -1.921 1.00 0.00 A X-PLOR>ATOM 328 O3' CYT 10 -14.389 -2.646 0.043 1.00 0.00 A X-PLOR>ATOM 329 P ADE 11 -14.893 -1.938 -4.345 1.00 0.00 A X-PLOR>ATOM 330 O1P ADE 11 -16.079 -1.044 1.487 1.00 0.00 A X-PLOR>ATOM 331 O2P ADE 11 -14.403 -2.144 -5.454 1.00 0.00 A X-PLOR>ATOM 332 O5' ADE 11 -15.846 -0.132 -0.417 1.00 0.00 A X-PLOR>ATOM 333 C5' ADE 11 -15.463 0.660 -2.577 1.00 0.00 A X-PLOR>ATOM 334 H5' ADE 11 -14.942 0.161 -3.218 1.00 0.00 A X-PLOR>ATOM 335 H5'' ADE 11 -16.171 1.465 -0.462 1.00 0.00 A X-PLOR>ATOM 336 C4' ADE 11 -15.012 0.570 -1.954 1.00 0.00 A X-PLOR>ATOM 337 H4' ADE 11 -13.749 0.293 -4.378 1.00 0.00 A X-PLOR>ATOM 338 O4' ADE 11 -13.738 0.055 -3.029 1.00 0.00 A X-PLOR>ATOM 339 C1' ADE 11 -14.182 0.565 -0.684 1.00 0.00 A X-PLOR>ATOM 340 H1' ADE 11 -13.350 0.340 -2.195 1.00 0.00 A X-PLOR>ATOM 341 N9 ADE 11 -12.525 -1.122 -3.423 1.00 0.00 A X-PLOR>ATOM 342 C4 ADE 11 -14.525 -0.955 -1.905 1.00 0.00 A X-PLOR>ATOM 343 N3 ADE 11 -14.888 0.491 -0.161 1.00 0.00 A X-PLOR>ATOM 344 C2 ADE 11 -13.935 0.838 -5.211 1.00 0.00 A X-PLOR>ATOM 345 H2 ADE 11 -14.180 2.553 0.884 1.00 0.00 A X-PLOR>ATOM 346 N1 ADE 11 -14.338 1.762 -4.637 1.00 0.00 A X-PLOR>ATOM 347 C6 ADE 11 -14.426 0.181 -4.499 1.00 0.00 A X-PLOR>ATOM 348 N6 ADE 11 -14.508 -0.548 -5.632 1.00 0.00 A X-PLOR>ATOM 349 H61 ADE 11 -14.939 -0.274 -5.291 1.00 0.00 A X-PLOR>ATOM 350 H62 ADE 11 -13.114 -0.452 -6.087 1.00 0.00 A X-PLOR>ATOM 351 C5 ADE 11 -14.225 -0.634 0.090 1.00 0.00 A X-PLOR>ATOM 352 N7 ADE 11 -13.180 -0.982 -0.292 1.00 0.00 A X-PLOR>ATOM 353 C8 ADE 11 -12.536 -1.438 -2.594 1.00 0.00 A X-PLOR>ATOM 354 H8 ADE 11 -12.077 -0.617 -2.074 1.00 0.00 A X-PLOR>ATOM 355 C2' ADE 11 -12.831 1.413 -0.190 1.00 0.00 A X-PLOR>ATOM 356 H2' ADE 11 -12.996 1.653 -2.710 1.00 0.00 A X-PLOR>ATOM 357 O2' ADE 11 -13.519 1.314 -3.044 1.00 0.00 A X-PLOR>ATOM 358 HO2' ADE 11 -14.653 1.716 -1.394 1.00 0.00 A X-PLOR>ATOM 359 C3' ADE 11 -14.829 0.897 -1.548 1.00 0.00 A X-PLOR>ATOM 360 H3' ADE 11 -13.199 0.164 -1.573 1.00 0.00 A X-PLOR>ATOM 361 O3' ADE 11 -13.582 2.001 -1.740 1.00 0.00 A X-PLOR>ATOM 362 P URI 12 -14.261 3.589 -1.400 1.00 0.00 A X-PLOR>ATOM 363 O1P URI 12 -14.695 3.914 -3.922 1.00 0.00 A X-PLOR>ATOM 364 O2P URI 12 -14.512 3.256 0.499 1.00 0.00 A X-PLOR>ATOM 365 O5' URI 12 -12.767 3.703 -2.126 1.00 0.00 A X-PLOR>ATOM 366 C5' URI 12 -11.737 3.212 -4.817 1.00 0.00 A X-PLOR>ATOM 367 H5' URI 12 -12.913 5.551 -0.954 1.00 0.00 A X-PLOR>ATOM 368 H5'' URI 12 -12.509 4.246 -2.527 1.00 0.00 A X-PLOR>ATOM 369 C4' URI 12 -10.705 6.194 -1.959 1.00 0.00 A X-PLOR>ATOM 370 H4' URI 12 -10.377 5.909 -3.064 1.00 0.00 A X-PLOR>ATOM 371 O4' URI 12 -12.046 4.139 -1.619 1.00 0.00 A X-PLOR>ATOM 372 C1' URI 12 -11.430 5.509 -2.018 1.00 0.00 A X-PLOR>ATOM 373 H1' URI 12 -11.180 4.535 -3.310 1.00 0.00 A X-PLOR>ATOM 374 N1 URI 12 -12.949 4.256 -0.283 1.00 0.00 A X-PLOR>ATOM 375 C6 URI 12 -12.638 4.201 -0.025 1.00 0.00 A X-PLOR>ATOM 376 H6 URI 12 -11.401 2.931 -2.829 1.00 0.00 A X-PLOR>ATOM 377 C2 URI 12 -12.744 5.225 -3.381 1.00 0.00 A X-PLOR>ATOM 378 O2 URI 12 -12.878 4.705 -3.900 1.00 0.00 A X-PLOR>ATOM 379 N3 URI 12 -13.660 5.210 -1.151 1.00 0.00 A X-PLOR>ATOM 380 H3 URI 12 -11.684 4.737 -6.106 1.00 0.00 A X-PLOR>ATOM 381 C4 URI 12 -12.560 3.868 -5.822 1.00 0.00 A X-PLOR>ATOM 382 O4 URI 12 -12.164 4.284 -5.843 1.00 0.00 A X-PLOR>ATOM 383 C5 URI 12 -11.841 4.629 -4.284 1.00 0.00 A X-PLOR>ATOM 384 H5 URI 12 -11.432 4.819 -4.091 1.00 0.00 A X-PLOR>ATOM 385 C2' URI 12 -11.317 4.145 0.387 1.00 0.00 A X-PLOR>ATOM 386 H2' URI 12 -10.474 4.768 -2.085 1.00 0.00 A X-PLOR>ATOM 387 O2' URI 12 -11.746 5.280 -1.386 1.00 0.00 A X-PLOR>ATOM 388 HO2' URI 12 -10.584 5.226 -4.021 1.00 0.00 A X-PLOR>ATOM 389 C3' URI 12 -10.815 5.328 -0.904 1.00 0.00 A X-PLOR>ATOM 390 H3' URI 12 -9.338 5.230 -2.848 1.00 0.00 A X-PLOR>ATOM 391 O3' URI 12 -10.662 5.895 -2.279 1.00 0.00 A X-PLOR>ATOM 392 P ADE 13 -8.547 7.018 -3.753 1.00 0.00 A X-PLOR>ATOM 393 O1P ADE 13 -9.662 6.830 -4.797 1.00 0.00 A X-PLOR>ATOM 394 O2P ADE 13 -9.834 6.902 -3.438 1.00 0.00 A X-PLOR>ATOM 395 O5' ADE 13 -7.236 6.750 -4.188 1.00 0.00 A X-PLOR>ATOM 396 C5' ADE 13 -8.433 6.706 -2.610 1.00 0.00 A X-PLOR>ATOM 397 H5' ADE 13 -8.150 6.873 -2.395 1.00 0.00 A X-PLOR>ATOM 398 H5'' ADE 13 -8.174 7.254 -1.196 1.00 0.00 A X-PLOR>ATOM 399 C4' ADE 13 -7.251 7.164 -2.525 1.00 0.00 A X-PLOR>ATOM 400 H4' ADE 13 -7.178 5.797 -3.738 1.00 0.00 A X-PLOR>ATOM 401 O4' ADE 13 -7.626 7.586 -0.518 1.00 0.00 A X-PLOR>ATOM 402 C1' ADE 13 -7.837 6.851 -1.158 1.00 0.00 A X-PLOR>ATOM 403 H1' ADE 13 -6.954 6.064 -0.924 1.00 0.00 A X-PLOR>ATOM 404 N9 ADE 13 -8.212 7.439 -1.718 1.00 0.00 A X-PLOR>ATOM 405 C4 ADE 13 -8.077 6.589 -1.960 1.00 0.00 A X-PLOR>ATOM 406 N3 ADE 13 -6.720 6.704 -2.821 1.00 0.00 A X-PLOR>ATOM 407 C2 ADE 13 -8.371 6.851 2.159 1.00 0.00 A X-PLOR>ATOM 408 H2 ADE 13 -6.596 7.378 -0.475 1.00 0.00 A X-PLOR>ATOM 409 N1 ADE 13 -7.593 7.278 0.753 1.00 0.00 A X-PLOR>ATOM 410 C6 ADE 13 -8.948 7.085 1.851 1.00 0.00 A X-PLOR>ATOM 411 N6 ADE 13 -7.778 8.725 1.585 1.00 0.00 A X-PLOR>ATOM 412 H61 ADE 13 -9.549 7.434 1.376 1.00 0.00 A X-PLOR>ATOM 413 H62 ADE 13 -9.249 9.234 -0.708 1.00 0.00 A X-PLOR>ATOM 414 C5 ADE 13 -8.536 7.649 -1.609 1.00 0.00 A X-PLOR>ATOM 415 N7 ADE 13 -8.361 5.184 -4.286 1.00 0.00 A X-PLOR>ATOM 416 C8 ADE 13 -9.248 5.863 -0.640 1.00 0.00 A X-PLOR>ATOM 417 H8 ADE 13 -8.754 5.387 -0.256 1.00 0.00 A X-PLOR>ATOM 418 C2' ADE 13 -6.727 6.593 -1.950 1.00 0.00 A X-PLOR>ATOM 419 H2' ADE 13 -6.863 5.512 -1.143 1.00 0.00 A X-PLOR>ATOM 420 O2' ADE 13 -5.892 5.803 -3.913 1.00 0.00 A X-PLOR>ATOM 421 HO2' ADE 13 -6.690 7.265 -1.566 1.00 0.00 A X-PLOR>ATOM 422 C3' ADE 13 -6.444 6.687 -2.998 1.00 0.00 A X-PLOR>ATOM 423 H3' ADE 13 -6.352 5.134 -2.762 1.00 0.00 A X-PLOR>ATOM 424 O3' ADE 13 -6.558 6.101 -2.799 1.00 0.00 A X-PLOR>ATOM 425 P ADE 14 -5.686 8.100 -1.156 1.00 0.00 A X-PLOR>ATOM 426 O1P ADE 14 -6.069 8.621 -2.430 1.00 0.00 A X-PLOR>ATOM 427 O2P ADE 14 -6.345 8.655 -0.998 1.00 0.00 A X-PLOR>ATOM 428 O5' ADE 14 -5.973 6.719 0.943 1.00 0.00 A X-PLOR>ATOM 429 C5' ADE 14 -5.259 7.527 0.372 1.00 0.00 A X-PLOR>ATOM 430 H5' ADE 14 -4.888 7.523 -1.101 1.00 0.00 A X-PLOR>ATOM 431 H5'' ADE 14 -5.628 8.423 1.995 1.00 0.00 A X-PLOR>ATOM 432 C4' ADE 14 -4.986 5.903 1.575 1.00 0.00 A X-PLOR>ATOM 433 H4' ADE 14 -4.219 6.322 -0.895 1.00 0.00 A X-PLOR>ATOM 434 O4' ADE 14 -5.029 6.964 -0.187 1.00 0.00 A X-PLOR>ATOM 435 C1' ADE 14 -5.967 6.857 2.115 1.00 0.00 A X-PLOR>ATOM 436 H1' ADE 14 -4.764 5.604 -0.958 1.00 0.00 A X-PLOR>ATOM 437 N9 ADE 14 -5.553 7.753 1.216 1.00 0.00 A X-PLOR>ATOM 438 C4 ADE 14 -5.904 6.194 3.503 1.00 0.00 A X-PLOR>ATOM 439 N3 ADE 14 -4.974 4.964 3.555 1.00 0.00 A X-PLOR>ATOM 440 C2 ADE 14 -4.726 5.573 3.549 1.00 0.00 A X-PLOR>ATOM 441 H2 ADE 14 -3.754 5.116 3.055 1.00 0.00 A X-PLOR>ATOM 442 N1 ADE 14 -4.176 6.854 2.421 1.00 0.00 A X-PLOR>ATOM 443 C6 ADE 14 -3.575 8.597 0.641 1.00 0.00 A X-PLOR>ATOM 444 N6 ADE 14 -5.735 7.977 3.218 1.00 0.00 A X-PLOR>ATOM 445 H61 ADE 14 -6.820 6.696 5.689 1.00 0.00 A X-PLOR>ATOM 446 H62 ADE 14 -4.802 7.128 4.618 1.00 0.00 A X-PLOR>ATOM 447 C5 ADE 14 -5.126 8.077 1.021 1.00 0.00 A X-PLOR>ATOM 448 N7 ADE 14 -4.401 6.837 -0.661 1.00 0.00 A X-PLOR>ATOM 449 C8 ADE 14 -5.042 6.075 -1.044 1.00 0.00 A X-PLOR>ATOM 450 H8 ADE 14 -4.095 5.359 -0.991 1.00 0.00 A X-PLOR>ATOM 451 C2' ADE 14 -3.581 7.269 -0.207 1.00 0.00 A X-PLOR>ATOM 452 H2' ADE 14 -4.813 7.605 1.249 1.00 0.00 A X-PLOR>ATOM 453 O2' ADE 14 -4.277 7.215 1.237 1.00 0.00 A X-PLOR>ATOM 454 HO2' ADE 14 -6.001 7.054 3.775 1.00 0.00 A X-PLOR>ATOM 455 C3' ADE 14 -4.548 6.598 2.178 1.00 0.00 A X-PLOR>ATOM 456 H3' ADE 14 -3.673 5.899 0.257 1.00 0.00 A X-PLOR>ATOM 457 O3' ADE 14 -3.504 7.528 0.797 1.00 0.00 A X-PLOR>ATOM 458 P CYT 15 -2.638 8.183 3.651 1.00 0.00 A X-PLOR>ATOM 459 O1P CYT 15 -3.327 8.125 2.628 1.00 0.00 A X-PLOR>ATOM 460 O2P CYT 15 -3.347 8.452 4.706 1.00 0.00 A X-PLOR>ATOM 461 O5' CYT 15 -3.290 5.628 3.619 1.00 0.00 A X-PLOR>ATOM 462 C5' CYT 15 -2.193 5.856 3.225 1.00 0.00 A X-PLOR>ATOM 463 H5' CYT 15 -3.466 5.495 4.076 1.00 0.00 A X-PLOR>ATOM 464 H5'' CYT 15 -2.193 7.177 2.247 1.00 0.00 A X-PLOR>ATOM 465 C4' CYT 15 -1.370 5.762 3.389 1.00 0.00 A X-PLOR>ATOM 466 H4' CYT 15 -1.914 6.135 2.379 1.00 0.00 A X-PLOR>ATOM 467 O4' CYT 15 -3.510 3.894 3.342 1.00 0.00 A X-PLOR>ATOM 468 C1' CYT 15 -3.252 4.191 4.368 1.00 0.00 A X-PLOR>ATOM 469 H1' CYT 15 -2.685 4.307 2.376 1.00 0.00 A X-PLOR>ATOM 470 N1 CYT 15 -3.469 3.537 0.992 1.00 0.00 A X-PLOR>ATOM 471 C6 CYT 15 -2.235 5.043 1.582 1.00 0.00 A X-PLOR>ATOM 472 H6 CYT 15 -2.238 4.424 0.610 1.00 0.00 A X-PLOR>ATOM 473 C2 CYT 15 -2.399 4.193 0.356 1.00 0.00 A X-PLOR>ATOM 474 O2 CYT 15 -3.193 2.556 2.857 1.00 0.00 A X-PLOR>ATOM 475 N3 CYT 15 -2.141 3.320 2.666 1.00 0.00 A X-PLOR>ATOM 476 C4 CYT 15 -1.971 3.679 -1.106 1.00 0.00 A X-PLOR>ATOM 477 N4 CYT 15 -1.384 3.506 -0.733 1.00 0.00 A X-PLOR>ATOM 478 H41 CYT 15 -1.869 2.839 -0.070 1.00 0.00 A X-PLOR>ATOM 479 H42 CYT 15 -1.673 1.605 -0.273 1.00 0.00 A X-PLOR>ATOM 480 C5 CYT 15 -2.151 4.665 0.958 1.00 0.00 A X-PLOR>ATOM 481 H5 CYT 15 -2.366 3.670 0.006 1.00 0.00 A X-PLOR>ATOM 482 C2' CYT 15 -2.051 4.289 3.628 1.00 0.00 A X-PLOR>ATOM 483 H2' CYT 15 -1.218 3.220 1.157 1.00 0.00 A X-PLOR>ATOM 484 O2' CYT 15 -1.030 4.970 2.415 1.00 0.00 A X-PLOR>ATOM 485 HO2' CYT 15 -2.242 3.986 4.616 1.00 0.00 A X-PLOR>ATOM 486 C3' CYT 15 -2.595 4.402 3.706 1.00 0.00 A X-PLOR>ATOM 487 H3' CYT 15 -1.436 4.640 1.260 1.00 0.00 A X-PLOR>ATOM 488 O3' CYT 15 -1.266 5.593 1.801 1.00 0.00 A X-PLOR>ATOM 489 P CYT 16 -2.001 5.109 5.879 1.00 0.00 A X-PLOR>ATOM 490 O1P CYT 16 -1.426 5.496 6.519 1.00 0.00 A X-PLOR>ATOM 491 O2P CYT 16 -1.071 5.351 6.664 1.00 0.00 A X-PLOR>ATOM 492 O5' CYT 16 -0.478 4.334 5.656 1.00 0.00 A X-PLOR>ATOM 493 C5' CYT 16 -1.059 4.009 5.433 1.00 0.00 A X-PLOR>ATOM 494 H5' CYT 16 -1.248 3.151 4.575 1.00 0.00 A X-PLOR>ATOM 495 H5'' CYT 16 -0.236 5.154 3.948 1.00 0.00 A X-PLOR>ATOM 496 C4' CYT 16 -0.076 3.175 5.680 1.00 0.00 A X-PLOR>ATOM 497 H4' CYT 16 -0.504 3.942 4.803 1.00 0.00 A X-PLOR>ATOM 498 O4' CYT 16 -1.885 1.726 4.488 1.00 0.00 A X-PLOR>ATOM 499 C1' CYT 16 -1.366 1.744 4.329 1.00 0.00 A X-PLOR>ATOM 500 H1' CYT 16 -0.431 1.890 4.512 1.00 0.00 A X-PLOR>ATOM 501 N1 CYT 16 -1.078 2.098 4.506 1.00 0.00 A X-PLOR>ATOM 502 C6 CYT 16 0.059 4.356 2.067 1.00 0.00 A X-PLOR>ATOM 503 H6 CYT 16 -0.374 3.143 2.247 1.00 0.00 A X-PLOR>ATOM 504 C2 CYT 16 -0.640 1.261 4.580 1.00 0.00 A X-PLOR>ATOM 505 O2 CYT 16 -1.849 0.311 4.126 1.00 0.00 A X-PLOR>ATOM 506 N3 CYT 16 -0.647 1.498 1.390 1.00 0.00 A X-PLOR>ATOM 507 C4 CYT 16 -0.441 2.493 0.808 1.00 0.00 A X-PLOR>ATOM 508 N4 CYT 16 0.272 2.214 -0.458 1.00 0.00 A X-PLOR>ATOM 509 H41 CYT 16 0.402 2.660 0.040 1.00 0.00 A X-PLOR>ATOM 510 H42 CYT 16 -0.035 1.102 0.509 1.00 0.00 A X-PLOR>ATOM 511 C5 CYT 16 0.184 3.665 0.704 1.00 0.00 A X-PLOR>ATOM 512 H5 CYT 16 -0.238 3.330 1.395 1.00 0.00 A X-PLOR>ATOM 513 C2' CYT 16 0.603 2.098 4.666 1.00 0.00 A X-PLOR>ATOM 514 H2' CYT 16 0.220 1.235 3.794 1.00 0.00 A X-PLOR>ATOM 515 O2' CYT 16 0.801 2.375 5.996 1.00 0.00 A X-PLOR>ATOM 516 HO2' CYT 16 0.628 0.878 5.539 1.00 0.00 A X-PLOR>ATOM 517 C3' CYT 16 -0.379 2.227 6.154 1.00 0.00 A X-PLOR>ATOM 518 H3' CYT 16 0.024 2.875 2.804 1.00 0.00 A X-PLOR>ATOM 519 O3' CYT 16 0.274 3.223 4.924 1.00 0.00 A X-PLOR>ATOM 520 P CYT 17 0.883 3.840 6.878 1.00 0.00 A X-PLOR>ATOM 521 O1P CYT 17 0.225 2.907 7.676 1.00 0.00 A X-PLOR>ATOM 522 O2P CYT 17 0.040 2.912 8.655 1.00 0.00 A X-PLOR>ATOM 523 O5' CYT 17 0.384 2.191 6.175 1.00 0.00 A X-PLOR>ATOM 524 C5' CYT 17 1.486 3.124 6.728 1.00 0.00 A X-PLOR>ATOM 525 H5' CYT 17 1.320 0.807 5.688 1.00 0.00 A X-PLOR>ATOM 526 H5'' CYT 17 1.943 1.299 6.297 1.00 0.00 A X-PLOR>ATOM 527 C4' CYT 17 2.242 -0.047 6.424 1.00 0.00 A X-PLOR>ATOM 528 H4' CYT 17 1.774 0.898 5.998 1.00 0.00 A X-PLOR>ATOM 529 O4' CYT 17 1.823 -0.451 4.791 1.00 0.00 A X-PLOR>ATOM 530 C1' CYT 17 1.114 -0.945 5.292 1.00 0.00 A X-PLOR>ATOM 531 H1' CYT 17 1.413 -1.078 4.025 1.00 0.00 A X-PLOR>ATOM 532 N1 CYT 17 2.006 0.307 4.691 1.00 0.00 A X-PLOR>ATOM 533 C6 CYT 17 1.010 1.457 4.523 1.00 0.00 A X-PLOR>ATOM 534 H6 CYT 17 1.363 1.366 3.052 1.00 0.00 A X-PLOR>ATOM 535 C2 CYT 17 2.398 -0.213 4.651 1.00 0.00 A X-PLOR>ATOM 536 O2 CYT 17 1.543 -1.505 3.736 1.00 0.00 A X-PLOR>ATOM 537 N3 CYT 17 2.316 1.349 2.519 1.00 0.00 A X-PLOR>ATOM 538 C4 CYT 17 2.730 2.351 2.127 1.00 0.00 A X-PLOR>ATOM 539 N4 CYT 17 2.235 2.009 0.948 1.00 0.00 A X-PLOR>ATOM 540 H41 CYT 17 2.004 1.645 0.486 1.00 0.00 A X-PLOR>ATOM 541 H42 CYT 17 2.309 0.521 -0.191 1.00 0.00 A X-PLOR>ATOM 542 C5 CYT 17 1.231 2.386 2.203 1.00 0.00 A X-PLOR>ATOM 543 H5 CYT 17 1.537 1.775 2.898 1.00 0.00 A X-PLOR>ATOM 544 C2' CYT 17 2.167 -1.261 5.340 1.00 0.00 A X-PLOR>ATOM 545 H2' CYT 17 2.245 -1.193 4.932 1.00 0.00 A X-PLOR>ATOM 546 O2' CYT 17 1.354 -0.432 5.128 1.00 0.00 A X-PLOR>ATOM 547 HO2' CYT 17 2.179 -1.704 5.322 1.00 0.00 A X-PLOR>ATOM 548 C3' CYT 17 1.665 -0.378 5.340 1.00 0.00 A X-PLOR>ATOM 549 H3' CYT 17 2.677 0.913 5.321 1.00 0.00 A X-PLOR>ATOM 550 O3' CYT 17 2.233 2.443 5.074 1.00 0.00 A X-PLOR>ATOM 551 P URI 18 3.158 0.271 7.803 1.00 0.00 A X-PLOR>ATOM 552 O1P URI 18 3.202 -1.080 7.914 1.00 0.00 A X-PLOR>ATOM 553 O2P URI 18 3.733 0.906 7.918 1.00 0.00 A X-PLOR>ATOM 554 O5' URI 18 3.954 -0.959 6.293 1.00 0.00 A X-PLOR>ATOM 555 C5' URI 18 4.174 -0.622 6.883 1.00 0.00 A X-PLOR>ATOM 556 H5' URI 18 3.603 -1.425 6.210 1.00 0.00 A X-PLOR>ATOM 557 H5'' URI 18 4.428 0.832 6.323 1.00 0.00 A X-PLOR>ATOM 558 C4' URI 18 4.683 -0.982 6.598 1.00 0.00 A X-PLOR>ATOM 559 H4' URI 18 4.176 -1.201 5.735 1.00 0.00 A X-PLOR>ATOM 560 O4' URI 18 4.506 -0.714 5.019 1.00 0.00 A X-PLOR>ATOM 561 C1' URI 18 4.284 -2.288 4.775 1.00 0.00 A X-PLOR>ATOM 562 H1' URI 18 4.600 -2.632 3.840 1.00 0.00 A X-PLOR>ATOM 563 N1 URI 18 3.562 -1.361 3.579 1.00 0.00 A X-PLOR>ATOM 564 C6 URI 18 4.245 -0.550 3.990 1.00 0.00 A X-PLOR>ATOM 565 H6 URI 18 3.528 0.387 3.249 1.00 0.00 A X-PLOR>ATOM 566 C2 URI 18 4.608 1.046 2.489 1.00 0.00 A X-PLOR>ATOM 567 O2 URI 18 4.449 -0.445 5.161 1.00 0.00 A X-PLOR>ATOM 568 N3 URI 18 4.251 -0.557 1.628 1.00 0.00 A X-PLOR>ATOM 569 H3 URI 18 4.526 0.121 1.275 1.00 0.00 A X-PLOR>ATOM 570 C4 URI 18 4.992 1.528 2.456 1.00 0.00 A X-PLOR>ATOM 571 O4 URI 18 4.752 0.937 1.136 1.00 0.00 A X-PLOR>ATOM 572 C5 URI 18 4.320 1.474 3.067 1.00 0.00 A X-PLOR>ATOM 573 H5 URI 18 2.984 1.988 2.041 1.00 0.00 A X-PLOR>ATOM 574 C2' URI 18 5.175 -1.731 4.725 1.00 0.00 A X-PLOR>ATOM 575 H2' URI 18 5.291 -1.890 3.777 1.00 0.00 A X-PLOR>ATOM 576 O2' URI 18 4.498 -1.314 4.370 1.00 0.00 A X-PLOR>ATOM 577 HO2' URI 18 5.618 -1.874 4.850 1.00 0.00 A X-PLOR>ATOM 578 C3' URI 18 5.315 -2.006 6.499 1.00 0.00 A X-PLOR>ATOM 579 H3' URI 18 4.601 0.945 4.472 1.00 0.00 A X-PLOR>ATOM 580 O3' URI 18 5.076 0.030 5.977 1.00 0.00 A X-PLOR>ATOM 581 P GUA 19 6.385 0.045 7.013 1.00 0.00 A X-PLOR>ATOM 582 O1P GUA 19 6.477 -1.649 6.972 1.00 0.00 A X-PLOR>ATOM 583 O2P GUA 19 5.690 -1.975 7.517 1.00 0.00 A X-PLOR>ATOM 584 O5' GUA 19 6.599 -0.934 5.412 1.00 0.00 A X-PLOR>ATOM 585 C5' GUA 19 6.778 -1.841 5.430 1.00 0.00 A X-PLOR>ATOM 586 H5' GUA 19 6.058 -2.400 5.157 1.00 0.00 A X-PLOR>ATOM 587 H5'' GUA 19 6.927 -1.368 5.499 1.00 0.00 A X-PLOR>ATOM 588 C4' GUA 19 8.302 -2.814 4.080 1.00 0.00 A X-PLOR>ATOM 589 H4' GUA 19 7.312 -3.633 3.825 1.00 0.00 A X-PLOR>ATOM 590 O4' GUA 19 7.719 -3.234 3.017 1.00 0.00 A X-PLOR>ATOM 591 C1' GUA 19 7.940 -2.409 3.173 1.00 0.00 A X-PLOR>ATOM 592 H1' GUA 19 7.137 -3.077 2.067 1.00 0.00 A X-PLOR>ATOM 593 N9 GUA 19 6.971 -2.711 2.953 1.00 0.00 A X-PLOR>ATOM 594 C4 GUA 19 7.725 -2.552 2.186 1.00 0.00 A X-PLOR>ATOM 595 N3 GUA 19 7.569 -1.123 0.148 1.00 0.00 A X-PLOR>ATOM 596 C2 GUA 19 8.564 -0.659 0.938 1.00 0.00 A X-PLOR>ATOM 597 N2 GUA 19 8.045 -0.434 -0.475 1.00 0.00 A X-PLOR>ATOM 598 H21 GUA 19 7.203 -1.889 -1.073 1.00 0.00 A X-PLOR>ATOM 599 H22 GUA 19 7.311 -1.184 -0.917 1.00 0.00 A X-PLOR>ATOM 600 N1 GUA 19 8.232 0.594 0.656 1.00 0.00 A X-PLOR>ATOM 601 H1 GUA 19 6.864 1.025 0.048 1.00 0.00 A X-PLOR>ATOM 602 C6 GUA 19 7.898 0.970 1.669 1.00 0.00 A X-PLOR>ATOM 603 O6 GUA 19 7.440 1.929 -0.080 1.00 0.00 A X-PLOR>ATOM 604 C5 GUA 19 7.625 1.570 2.228 1.00 0.00 A X-PLOR>ATOM 605 N7 GUA 19 7.131 -0.788 3.381 1.00 0.00 A X-PLOR>ATOM 606 C8 GUA 19 6.571 -1.789 3.312 1.00 0.00 A X-PLOR>ATOM 607 H8 GUA 19 6.484 -0.111 3.093 1.00 0.00 A X-PLOR>ATOM 608 C2' GUA 19 8.270 -3.206 2.269 1.00 0.00 A X-PLOR>ATOM 609 H2' GUA 19 8.042 -1.155 2.612 1.00 0.00 A X-PLOR>ATOM 610 O2' GUA 19 8.242 -2.189 3.791 1.00 0.00 A X-PLOR>ATOM 611 HO2' GUA 19 9.174 -3.390 1.969 1.00 0.00 A X-PLOR>ATOM 612 C3' GUA 19 7.974 -3.775 3.354 1.00 0.00 A X-PLOR>ATOM 613 H3' GUA 19 7.510 -0.160 4.244 1.00 0.00 A X-PLOR>ATOM 614 O3' GUA 19 6.741 -2.527 4.420 1.00 0.00 A X-PLOR>ATOM 615 P CYT 20 9.380 -3.329 4.948 1.00 0.00 A X-PLOR>ATOM 616 O1P CYT 20 9.702 -3.732 5.961 1.00 0.00 A X-PLOR>ATOM 617 O2P CYT 20 10.341 -0.031 6.276 1.00 0.00 A X-PLOR>ATOM 618 O5' CYT 20 9.454 -2.077 4.831 1.00 0.00 A X-PLOR>ATOM 619 C5' CYT 20 10.510 -2.581 3.551 1.00 0.00 A X-PLOR>ATOM 620 H5' CYT 20 9.497 -1.579 3.526 1.00 0.00 A X-PLOR>ATOM 621 H5'' CYT 20 9.686 -1.467 4.240 1.00 0.00 A X-PLOR>ATOM 622 C4' CYT 20 10.880 -2.280 2.346 1.00 0.00 A X-PLOR>ATOM 623 H4' CYT 20 10.533 -2.388 2.702 1.00 0.00 A X-PLOR>ATOM 624 O4' CYT 20 10.677 -1.737 1.658 1.00 0.00 A X-PLOR>ATOM 625 C1' CYT 20 10.915 -2.478 0.447 1.00 0.00 A X-PLOR>ATOM 626 H1' CYT 20 10.164 -2.558 1.440 1.00 0.00 A X-PLOR>ATOM 627 N1 CYT 20 11.031 -1.427 2.165 1.00 0.00 A X-PLOR>ATOM 628 C6 CYT 20 9.205 -0.210 2.228 1.00 0.00 A X-PLOR>ATOM 629 H6 CYT 20 10.115 -0.783 2.826 1.00 0.00 A X-PLOR>ATOM 630 C2 CYT 20 10.782 -1.333 0.626 1.00 0.00 A X-PLOR>ATOM 631 O2 CYT 20 10.422 -0.882 -0.177 1.00 0.00 A X-PLOR>ATOM 632 N3 CYT 20 9.004 0.865 -0.018 1.00 0.00 A X-PLOR>ATOM 633 C4 CYT 20 9.416 1.730 2.260 1.00 0.00 A X-PLOR>ATOM 634 N4 CYT 20 9.100 2.953 0.953 1.00 0.00 A X-PLOR>ATOM 635 H41 CYT 20 8.192 2.607 0.669 1.00 0.00 A X-PLOR>ATOM 636 H42 CYT 20 8.233 1.695 0.383 1.00 0.00 A X-PLOR>ATOM 637 C5 CYT 20 9.798 -0.848 1.509 1.00 0.00 A X-PLOR>ATOM 638 H5 CYT 20 9.014 -0.112 1.985 1.00 0.00 A X-PLOR>ATOM 639 C2' CYT 20 11.166 -1.367 1.436 1.00 0.00 A X-PLOR>ATOM 640 H2' CYT 20 11.782 -0.363 1.090 1.00 0.00 A X-PLOR>ATOM 641 O2' CYT 20 11.649 -2.197 0.138 1.00 0.00 A X-PLOR>ATOM 642 HO2' CYT 20 10.995 -2.495 0.866 1.00 0.00 A X-PLOR>ATOM 643 C3' CYT 20 11.980 -2.573 2.129 1.00 0.00 A X-PLOR>ATOM 644 H3' CYT 20 10.253 -0.662 3.483 1.00 0.00 A X-PLOR>ATOM 645 O3' CYT 20 12.109 -1.875 2.253 1.00 0.00 A X-PLOR>ATOM 646 P CYT 21 12.612 0.774 4.799 1.00 0.00 A X-PLOR>ATOM 647 O1P CYT 21 13.843 -0.937 3.027 1.00 0.00 A X-PLOR>ATOM 648 O2P CYT 21 13.805 -1.695 4.487 1.00 0.00 A X-PLOR>ATOM 649 O5' CYT 21 12.970 -3.860 2.547 1.00 0.00 A X-PLOR>ATOM 650 C5' CYT 21 12.198 -3.289 0.735 1.00 0.00 A X-PLOR>ATOM 651 H5' CYT 21 11.762 -0.090 2.948 1.00 0.00 A X-PLOR>ATOM 652 H5'' CYT 21 13.619 0.130 2.911 1.00 0.00 A X-PLOR>ATOM 653 C4' CYT 21 13.806 -0.825 0.754 1.00 0.00 A X-PLOR>ATOM 654 H4' CYT 21 13.458 -0.964 1.379 1.00 0.00 A X-PLOR>ATOM 655 O4' CYT 21 12.633 2.694 1.381 1.00 0.00 A X-PLOR>ATOM 656 C1' CYT 21 11.921 2.787 0.561 1.00 0.00 A X-PLOR>ATOM 657 H1' CYT 21 11.762 1.075 0.154 1.00 0.00 A X-PLOR>ATOM 658 N1 CYT 21 12.201 1.214 0.948 1.00 0.00 A X-PLOR>ATOM 659 C6 CYT 21 11.905 -0.149 1.974 1.00 0.00 A X-PLOR>ATOM 660 H6 CYT 21 11.212 0.260 0.936 1.00 0.00 A X-PLOR>ATOM 661 C2 CYT 21 12.039 1.708 0.540 1.00 0.00 A X-PLOR>ATOM 662 O2 CYT 21 11.908 3.279 -0.485 1.00 0.00 A X-PLOR>ATOM 663 N3 CYT 21 11.942 1.926 0.364 1.00 0.00 A X-PLOR>ATOM 664 C4 CYT 21 11.531 2.736 1.448 1.00 0.00 A X-PLOR>ATOM 665 N4 CYT 21 10.086 3.814 0.740 1.00 0.00 A X-PLOR>ATOM 666 H41 CYT 21 9.116 2.622 1.118 1.00 0.00 A X-PLOR>ATOM 667 H42 CYT 21 9.243 2.004 -0.474 1.00 0.00 A X-PLOR>ATOM 668 C5 CYT 21 11.003 2.919 1.283 1.00 0.00 A X-PLOR>ATOM 669 H5 CYT 21 9.971 1.056 2.390 1.00 0.00 A X-PLOR>ATOM 670 C2' CYT 21 12.942 0.987 0.438 1.00 0.00 A X-PLOR>ATOM 671 H2' CYT 21 13.294 1.027 -0.069 1.00 0.00 A X-PLOR>ATOM 672 O2' CYT 21 12.715 -0.289 -1.119 1.00 0.00 A X-PLOR>ATOM 673 HO2' CYT 21 11.386 3.747 1.974 1.00 0.00 A X-PLOR>ATOM 674 H3' CYT 21 12.174 2.458 2.898 1.00 0.00 A X-PLOR>ATOM 675 C3' CYT 21 13.857 1.835 2.075 1.00 0.00 A X-PLOR>ATOM 676 O3' CYT 21 12.664 2.980 1.917 1.00 0.00 A X-PLOR>ATOM 677 H3T CYT 21 14.430 -0.296 0.730 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 =49810.597 grad(E)=403.444 E(BOND)=11451.708 E(ANGL)=12244.457 | | E(DIHE)=0.000 E(IMPR)=4480.550 E(VDW )=143.919 E(CDIH)=1290.158 | | E(NOE )=19686.506 E(PLAN)=513.299 | ------------------------------------------------------------------------------- X-PLOR>evaluate ($e_minus=$ener) EVALUATE: symbol $E_MINUS set to 49810.6 (real) X-PLOR>coordinates copy end COOR: selected main coordinates copied to comp X-PLOR>vector do (x=store7) (all) SELRPN: 677 atoms have been selected out of 677 X-PLOR>vector do (y=store8) (all) SELRPN: 677 atoms have been selected out of 677 X-PLOR>vector do (z=store9) (all) SELRPN: 677 atoms have been selected out of 677 X-PLOR>energy end NBONDS: found 12102 intra-atom interactions --------------- cycle= 2 -------------------------------------------------- | Etotal =10244.381 grad(E)=204.895 E(BOND)=2077.133 E(ANGL)=2933.060 | | E(DIHE)=0.000 E(IMPR)=742.366 E(VDW )=88.945 E(CDIH)=769.957 | | E(NOE )=3500.920 E(PLAN)=132.000 | ------------------------------------------------------------------------------- X-PLOR>evaluate ($e_plus=$ener) EVALUATE: symbol $E_PLUS set to 10244.4 (real) X-PLOR>if ($e_plus > $e_minus) then NEXTCD: condition evaluated as false X-PLOR> evaluate ($hand=-1) X-PLOR> coordinates swap end X-PLOR>else X-PLOR> evaluate ($hand=1) EVALUATE: symbol $HAND set to 1.00000 (real) X-PLOR> vector do (vx=store4) (all) SELRPN: 677 atoms have been selected out of 677 X-PLOR> vector do (vy=store5) (all) SELRPN: 677 atoms have been selected out of 677 X-PLOR> vector do (vz=store6) (all) SELRPN: 677 atoms have been selected out of 677 X-PLOR>end if X-PLOR> X-PLOR>! Increase VDW interaction and cool. X-PLOR> X-PLOR>restraints dihedral scale=800 end X-PLOR> X-PLOR>evaluate ($bath=$init_t) EVALUATE: symbol $BATH set to 3000.00 (real) X-PLOR>evaluate ($ncycle=($init_t-$final_t)/$tempstep) EVALUATE: symbol $NCYCLE set to 54.0000 (real) X-PLOR>evaluate ($nstep=int($cool_steps/$ncycle)) EVALUATE: symbol $NSTEP set to 138.000 (real) X-PLOR> X-PLOR>evaluate ($ini_rad=0.9) EVALUATE: symbol $INI_RAD set to 0.900000 (real) X-PLOR>evaluate ($fin_rad=0.75) EVALUATE: symbol $FIN_RAD set to 0.750000 (real) X-PLOR>evaluate ($radius=$ini_rad) EVALUATE: symbol $RADIUS set to 0.900000 (real) X-PLOR>evaluate ($radfact=($fin_rad/$ini_rad)^(1/$ncycle)) EVALUATE: symbol $RADFACT set to 0.996629 (real) X-PLOR>evaluate ($ini_con=0.003) EVALUATE: symbol $INI_CON set to 0.300000E-02 (real) X-PLOR>evaluate ($fin_con=4.0) EVALUATE: symbol $FIN_CON set to 4.00000 (real) X-PLOR>evaluate ($k_vdw=$ini_con) EVALUATE: symbol $K_VDW set to 0.300000E-02 (real) X-PLOR>evaluate ($k_vdwfact=($fin_con/$ini_con)^(1/$ncycle)) EVALUATE: symbol $K_VDWFACT set to 1.14253 (real) X-PLOR> X-PLOR>evaluate ($i_cool=0) EVALUATE: symbol $I_COOL set to 0.000000E+00 (real) X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 1.00000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2950.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.896966 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.342760E-02 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 12102 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=46532.955 E(kin)=6250.249 temperature=3097.261 | | Etotal =40282.706 grad(E)=417.013 E(BOND)=2077.133 E(ANGL)=2933.060 | | E(DIHE)=0.000 E(IMPR)=742.366 E(VDW )=98.950 E(CDIH)=30798.277 | | E(NOE )=3500.920 E(PLAN)=132.000 | ------------------------------------------------------------------------------- NBONDS: found 12100 intra-atom interactions NBONDS: found 12067 intra-atom interactions NBONDS: found 12058 intra-atom interactions NBONDS: found 12069 intra-atom interactions NBONDS: found 12021 intra-atom interactions NBONDS: found 12033 intra-atom interactions NBONDS: found 12040 intra-atom interactions NBONDS: found 12039 intra-atom interactions NBONDS: found 12003 intra-atom interactions NBONDS: found 11966 intra-atom interactions NBONDS: found 11932 intra-atom interactions NBONDS: found 11901 intra-atom interactions NBONDS: found 11902 intra-atom interactions NBONDS: found 11891 intra-atom interactions NBONDS: found 11908 intra-atom interactions NBONDS: found 11877 intra-atom interactions NBONDS: found 11853 intra-atom interactions NBONDS: found 11856 intra-atom interactions NBONDS: found 11853 intra-atom interactions NBONDS: found 11850 intra-atom interactions NBONDS: found 11842 intra-atom interactions NBONDS: found 11864 intra-atom interactions NBONDS: found 11840 intra-atom interactions NBONDS: found 11826 intra-atom interactions NBONDS: found 11856 intra-atom interactions NBONDS: found 11877 intra-atom interactions NBONDS: found 11885 intra-atom interactions NBONDS: found 11864 intra-atom interactions NBONDS: found 11859 intra-atom interactions NBONDS: found 11866 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=22363.169 E(kin)=7157.734 temperature=3546.958 | | Etotal =15205.436 grad(E)=230.845 E(BOND)=2510.209 E(ANGL)=5980.979 | | E(DIHE)=0.000 E(IMPR)=1126.897 E(VDW )=103.847 E(CDIH)=871.149 | | E(NOE )=4452.723 E(PLAN)=159.632 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.20236 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 2.00000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2900.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.893943 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.391615E-02 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 11866 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=22374.942 E(kin)=7157.734 temperature=3546.958 | | Etotal =15217.208 grad(E)=230.845 E(BOND)=2510.209 E(ANGL)=5980.979 | | E(DIHE)=0.000 E(IMPR)=1126.897 E(VDW )=115.619 E(CDIH)=871.149 | | E(NOE )=4452.723 E(PLAN)=159.632 | ------------------------------------------------------------------------------- NBONDS: found 11879 intra-atom interactions NBONDS: found 11886 intra-atom interactions NBONDS: found 11891 intra-atom interactions NBONDS: found 11866 intra-atom interactions NBONDS: found 11892 intra-atom interactions NBONDS: found 11878 intra-atom interactions NBONDS: found 11863 intra-atom interactions NBONDS: found 11848 intra-atom interactions NBONDS: found 11855 intra-atom interactions NBONDS: found 11890 intra-atom interactions NBONDS: found 11893 intra-atom interactions NBONDS: found 11901 intra-atom interactions NBONDS: found 11927 intra-atom interactions NBONDS: found 11902 intra-atom interactions NBONDS: found 11917 intra-atom interactions NBONDS: found 11909 intra-atom interactions NBONDS: found 11914 intra-atom interactions NBONDS: found 11897 intra-atom interactions NBONDS: found 11892 intra-atom interactions NBONDS: found 11889 intra-atom interactions NBONDS: found 11861 intra-atom interactions NBONDS: found 11849 intra-atom interactions NBONDS: found 11811 intra-atom interactions NBONDS: found 11788 intra-atom interactions NBONDS: found 11782 intra-atom interactions NBONDS: found 11770 intra-atom interactions NBONDS: found 11712 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=16340.838 E(kin)=6560.246 temperature=3250.877 | | Etotal =9780.592 grad(E)=184.053 E(BOND)=1665.379 E(ANGL)=3085.064 | | E(DIHE)=0.000 E(IMPR)=1194.517 E(VDW )=109.219 E(CDIH)=685.594 | | E(NOE )=2945.406 E(PLAN)=95.413 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.12099 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 3.00000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2850.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.890930 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.447434E-02 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 11662 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=16353.188 E(kin)=6560.246 temperature=3250.877 | | Etotal =9792.942 grad(E)=184.053 E(BOND)=1665.379 E(ANGL)=3085.064 | | E(DIHE)=0.000 E(IMPR)=1194.517 E(VDW )=121.568 E(CDIH)=685.594 | | E(NOE )=2945.406 E(PLAN)=95.413 | ------------------------------------------------------------------------------- NBONDS: found 11605 intra-atom interactions NBONDS: found 11571 intra-atom interactions NBONDS: found 11528 intra-atom interactions NBONDS: found 11501 intra-atom interactions NBONDS: found 11483 intra-atom interactions NBONDS: found 11458 intra-atom interactions NBONDS: found 11436 intra-atom interactions NBONDS: found 11399 intra-atom interactions NBONDS: found 11341 intra-atom interactions NBONDS: found 11336 intra-atom interactions NBONDS: found 11289 intra-atom interactions NBONDS: found 11312 intra-atom interactions NBONDS: found 11302 intra-atom interactions NBONDS: found 11278 intra-atom interactions NBONDS: found 11278 intra-atom interactions NBONDS: found 11251 intra-atom interactions NBONDS: found 11238 intra-atom interactions NBONDS: found 11244 intra-atom interactions NBONDS: found 11232 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=14816.520 E(kin)=5968.259 temperature=2957.523 | | Etotal =8848.262 grad(E)=184.396 E(BOND)=1555.349 E(ANGL)=2878.355 | | E(DIHE)=0.000 E(IMPR)=773.938 E(VDW )=113.363 E(CDIH)=192.898 | | E(NOE )=3158.692 E(PLAN)=175.666 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.03773 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 4.00000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2800.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.887927 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.511209E-02 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 11222 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=14829.357 E(kin)=5968.259 temperature=2957.523 | | Etotal =8861.098 grad(E)=184.396 E(BOND)=1555.349 E(ANGL)=2878.355 | | E(DIHE)=0.000 E(IMPR)=773.938 E(VDW )=126.199 E(CDIH)=192.898 | | E(NOE )=3158.692 E(PLAN)=175.666 | ------------------------------------------------------------------------------- NBONDS: found 11239 intra-atom interactions NBONDS: found 11206 intra-atom interactions NBONDS: found 11193 intra-atom interactions NBONDS: found 11153 intra-atom interactions NBONDS: found 11119 intra-atom interactions NBONDS: found 11126 intra-atom interactions NBONDS: found 11076 intra-atom interactions NBONDS: found 11044 intra-atom interactions NBONDS: found 11055 intra-atom interactions NBONDS: found 11011 intra-atom interactions NBONDS: found 10980 intra-atom interactions NBONDS: found 10930 intra-atom interactions NBONDS: found 10899 intra-atom interactions NBONDS: found 10876 intra-atom interactions NBONDS: found 10828 intra-atom interactions NBONDS: found 10827 intra-atom interactions NBONDS: found 10802 intra-atom interactions NBONDS: found 10797 intra-atom interactions NBONDS: found 10809 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=13708.270 E(kin)=5785.892 temperature=2867.152 | | Etotal =7922.378 grad(E)=177.055 E(BOND)=1566.466 E(ANGL)=2370.586 | | E(DIHE)=0.000 E(IMPR)=721.141 E(VDW )=117.189 E(CDIH)=267.119 | | E(NOE )=2692.488 E(PLAN)=187.389 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.02398 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 5.00000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2750.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.884934 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.584073E-02 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 10809 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=13721.526 E(kin)=5785.892 temperature=2867.152 | | Etotal =7935.633 grad(E)=177.055 E(BOND)=1566.466 E(ANGL)=2370.586 | | E(DIHE)=0.000 E(IMPR)=721.141 E(VDW )=130.445 E(CDIH)=267.119 | | E(NOE )=2692.488 E(PLAN)=187.389 | ------------------------------------------------------------------------------- NBONDS: found 10776 intra-atom interactions NBONDS: found 10758 intra-atom interactions NBONDS: found 10763 intra-atom interactions NBONDS: found 10740 intra-atom interactions NBONDS: found 10738 intra-atom interactions NBONDS: found 10721 intra-atom interactions NBONDS: found 10699 intra-atom interactions NBONDS: found 10675 intra-atom interactions NBONDS: found 10696 intra-atom interactions NBONDS: found 10686 intra-atom interactions NBONDS: found 10661 intra-atom interactions NBONDS: found 10645 intra-atom interactions NBONDS: found 10664 intra-atom interactions NBONDS: found 10667 intra-atom interactions NBONDS: found 10664 intra-atom interactions NBONDS: found 10694 intra-atom interactions NBONDS: found 10665 intra-atom interactions NBONDS: found 10688 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=13212.115 E(kin)=5528.903 temperature=2739.804 | | Etotal =7683.212 grad(E)=175.703 E(BOND)=1687.988 E(ANGL)=2304.215 | | E(DIHE)=0.000 E(IMPR)=836.067 E(VDW )=122.844 E(CDIH)=183.189 | | E(NOE )=2378.205 E(PLAN)=170.705 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.996292 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 6.00000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2700.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.881951 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.667324E-02 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 10717 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=13225.949 E(kin)=5528.903 temperature=2739.804 | | Etotal =7697.046 grad(E)=175.703 E(BOND)=1687.988 E(ANGL)=2304.215 | | E(DIHE)=0.000 E(IMPR)=836.067 E(VDW )=136.678 E(CDIH)=183.189 | | E(NOE )=2378.205 E(PLAN)=170.705 | ------------------------------------------------------------------------------- NBONDS: found 10750 intra-atom interactions NBONDS: found 10790 intra-atom interactions NBONDS: found 10828 intra-atom interactions NBONDS: found 10796 intra-atom interactions NBONDS: found 10759 intra-atom interactions NBONDS: found 10745 intra-atom interactions NBONDS: found 10745 intra-atom interactions NBONDS: found 10688 intra-atom interactions NBONDS: found 10627 intra-atom interactions NBONDS: found 10630 intra-atom interactions NBONDS: found 10606 intra-atom interactions NBONDS: found 10625 intra-atom interactions NBONDS: found 10601 intra-atom interactions NBONDS: found 10593 intra-atom interactions NBONDS: found 10574 intra-atom interactions NBONDS: found 10546 intra-atom interactions NBONDS: found 10509 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=13269.942 E(kin)=5443.366 temperature=2697.416 | | Etotal =7826.576 grad(E)=165.797 E(BOND)=1566.937 E(ANGL)=2640.325 | | E(DIHE)=0.000 E(IMPR)=728.437 E(VDW )=131.742 E(CDIH)=165.806 | | E(NOE )=2395.680 E(PLAN)=197.649 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.999043 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 7.00000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2650.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.878979 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.762440E-02 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 10524 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=13284.758 E(kin)=5443.366 temperature=2697.416 | | Etotal =7841.392 grad(E)=165.798 E(BOND)=1566.937 E(ANGL)=2640.325 | | E(DIHE)=0.000 E(IMPR)=728.437 E(VDW )=146.558 E(CDIH)=165.806 | | E(NOE )=2395.680 E(PLAN)=197.649 | ------------------------------------------------------------------------------- NBONDS: found 10524 intra-atom interactions NBONDS: found 10533 intra-atom interactions NBONDS: found 10549 intra-atom interactions NBONDS: found 10559 intra-atom interactions NBONDS: found 10543 intra-atom interactions NBONDS: found 10529 intra-atom interactions NBONDS: found 10551 intra-atom interactions NBONDS: found 10517 intra-atom interactions NBONDS: found 10516 intra-atom interactions NBONDS: found 10538 intra-atom interactions NBONDS: found 10529 intra-atom interactions NBONDS: found 10451 intra-atom interactions NBONDS: found 10377 intra-atom interactions NBONDS: found 10355 intra-atom interactions NBONDS: found 10365 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=13065.804 E(kin)=5375.703 temperature=2663.887 | | Etotal =7690.102 grad(E)=168.977 E(BOND)=1619.519 E(ANGL)=2300.262 | | E(DIHE)=0.000 E(IMPR)=740.323 E(VDW )=134.150 E(CDIH)=152.635 | | E(NOE )=2606.072 E(PLAN)=137.140 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00524 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 8.00000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2600.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.876016 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.871114E-02 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 10356 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=13080.876 E(kin)=5375.703 temperature=2663.887 | | Etotal =7705.173 grad(E)=168.976 E(BOND)=1619.519 E(ANGL)=2300.262 | | E(DIHE)=0.000 E(IMPR)=740.323 E(VDW )=149.221 E(CDIH)=152.635 | | E(NOE )=2606.072 E(PLAN)=137.140 | ------------------------------------------------------------------------------- NBONDS: found 10326 intra-atom interactions NBONDS: found 10316 intra-atom interactions NBONDS: found 10297 intra-atom interactions NBONDS: found 10294 intra-atom interactions NBONDS: found 10355 intra-atom interactions NBONDS: found 10360 intra-atom interactions NBONDS: found 10363 intra-atom interactions NBONDS: found 10352 intra-atom interactions NBONDS: found 10377 intra-atom interactions NBONDS: found 10443 intra-atom interactions NBONDS: found 10445 intra-atom interactions NBONDS: found 10432 intra-atom interactions NBONDS: found 10398 intra-atom interactions NBONDS: found 10419 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=12692.370 E(kin)=5249.106 temperature=2601.153 | | Etotal =7443.264 grad(E)=173.726 E(BOND)=1512.417 E(ANGL)=2466.670 | | E(DIHE)=0.000 E(IMPR)=787.185 E(VDW )=150.104 E(CDIH)=129.222 | | E(NOE )=2140.872 E(PLAN)=256.794 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00044 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 9.00000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2550.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.873063 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.995278E-02 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 10419 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=12709.170 E(kin)=5249.106 temperature=2601.153 | | Etotal =7460.063 grad(E)=173.726 E(BOND)=1512.417 E(ANGL)=2466.670 | | E(DIHE)=0.000 E(IMPR)=787.185 E(VDW )=166.904 E(CDIH)=129.222 | | E(NOE )=2140.872 E(PLAN)=256.794 | ------------------------------------------------------------------------------- NBONDS: found 10413 intra-atom interactions NBONDS: found 10421 intra-atom interactions NBONDS: found 10436 intra-atom interactions NBONDS: found 10426 intra-atom interactions NBONDS: found 10350 intra-atom interactions NBONDS: found 10336 intra-atom interactions NBONDS: found 10312 intra-atom interactions NBONDS: found 10251 intra-atom interactions NBONDS: found 10222 intra-atom interactions NBONDS: found 10245 intra-atom interactions NBONDS: found 10181 intra-atom interactions NBONDS: found 10184 intra-atom interactions NBONDS: found 10219 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=12220.247 E(kin)=5162.710 temperature=2558.340 | | Etotal =7057.537 grad(E)=159.167 E(BOND)=1374.909 E(ANGL)=2472.679 | | E(DIHE)=0.000 E(IMPR)=743.288 E(VDW )=159.772 E(CDIH)=57.580 | | E(NOE )=2079.915 E(PLAN)=169.395 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00327 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 10.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2500.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.870120 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.113714E-01 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 10227 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=12238.166 E(kin)=5162.710 temperature=2558.340 | | Etotal =7075.456 grad(E)=159.169 E(BOND)=1374.909 E(ANGL)=2472.679 | | E(DIHE)=0.000 E(IMPR)=743.288 E(VDW )=177.691 E(CDIH)=57.580 | | E(NOE )=2079.915 E(PLAN)=169.395 | ------------------------------------------------------------------------------- NBONDS: found 10185 intra-atom interactions NBONDS: found 10227 intra-atom interactions NBONDS: found 10256 intra-atom interactions NBONDS: found 10252 intra-atom interactions NBONDS: found 10273 intra-atom interactions NBONDS: found 10279 intra-atom interactions NBONDS: found 10243 intra-atom interactions NBONDS: found 10204 intra-atom interactions NBONDS: found 10177 intra-atom interactions NBONDS: found 10166 intra-atom interactions NBONDS: found 10143 intra-atom interactions NBONDS: found 10145 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=11753.206 E(kin)=4985.179 temperature=2470.365 | | Etotal =6768.027 grad(E)=155.954 E(BOND)=1370.831 E(ANGL)=2092.422 | | E(DIHE)=0.000 E(IMPR)=728.309 E(VDW )=182.527 E(CDIH)=56.180 | | E(NOE )=2133.924 E(PLAN)=203.834 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.988146 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 11.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2450.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.867187 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.129922E-01 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 10122 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=11773.746 E(kin)=4985.179 temperature=2470.365 | | Etotal =6788.567 grad(E)=155.955 E(BOND)=1370.831 E(ANGL)=2092.422 | | E(DIHE)=0.000 E(IMPR)=728.309 E(VDW )=203.066 E(CDIH)=56.180 | | E(NOE )=2133.924 E(PLAN)=203.834 | ------------------------------------------------------------------------------- NBONDS: found 10116 intra-atom interactions NBONDS: found 10138 intra-atom interactions NBONDS: found 10077 intra-atom interactions NBONDS: found 10036 intra-atom interactions NBONDS: found 10039 intra-atom interactions NBONDS: found 9951 intra-atom interactions NBONDS: found 9948 intra-atom interactions NBONDS: found 9956 intra-atom interactions NBONDS: found 9968 intra-atom interactions NBONDS: found 9967 intra-atom interactions NBONDS: found 10001 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=11667.701 E(kin)=4971.246 temperature=2463.461 | | Etotal =6696.455 grad(E)=155.916 E(BOND)=1337.076 E(ANGL)=2115.490 | | E(DIHE)=0.000 E(IMPR)=581.464 E(VDW )=194.089 E(CDIH)=118.727 | | E(NOE )=2156.772 E(PLAN)=192.836 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00549 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 12.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2400.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.864265 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.148440E-01 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 9992 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=11689.463 E(kin)=4971.246 temperature=2463.461 | | Etotal =6718.217 grad(E)=155.917 E(BOND)=1337.076 E(ANGL)=2115.490 | | E(DIHE)=0.000 E(IMPR)=581.464 E(VDW )=215.851 E(CDIH)=118.727 | | E(NOE )=2156.772 E(PLAN)=192.836 | ------------------------------------------------------------------------------- NBONDS: found 9997 intra-atom interactions NBONDS: found 9989 intra-atom interactions NBONDS: found 9973 intra-atom interactions NBONDS: found 10007 intra-atom interactions NBONDS: found 9958 intra-atom interactions NBONDS: found 9949 intra-atom interactions NBONDS: found 9896 intra-atom interactions NBONDS: found 9877 intra-atom interactions NBONDS: found 9853 intra-atom interactions NBONDS: found 9830 intra-atom interactions NBONDS: found 9825 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=11483.781 E(kin)=4918.432 temperature=2437.289 | | Etotal =6565.349 grad(E)=161.231 E(BOND)=1277.937 E(ANGL)=1804.763 | | E(DIHE)=0.000 E(IMPR)=640.772 E(VDW )=202.563 E(CDIH)=73.330 | | E(NOE )=2304.028 E(PLAN)=261.955 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01554 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 13.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2350.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.861351 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.169598E-01 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 9815 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=11506.478 E(kin)=4918.432 temperature=2437.289 | | Etotal =6588.046 grad(E)=161.233 E(BOND)=1277.937 E(ANGL)=1804.763 | | E(DIHE)=0.000 E(IMPR)=640.772 E(VDW )=225.260 E(CDIH)=73.330 | | E(NOE )=2304.028 E(PLAN)=261.955 | ------------------------------------------------------------------------------- NBONDS: found 9800 intra-atom interactions NBONDS: found 9830 intra-atom interactions NBONDS: found 9790 intra-atom interactions NBONDS: found 9762 intra-atom interactions NBONDS: found 9769 intra-atom interactions NBONDS: found 9814 intra-atom interactions NBONDS: found 9821 intra-atom interactions NBONDS: found 9825 intra-atom interactions NBONDS: found 9848 intra-atom interactions NBONDS: found 9873 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=11424.710 E(kin)=4580.856 temperature=2270.007 | | Etotal =6843.854 grad(E)=165.994 E(BOND)=1526.767 E(ANGL)=2091.483 | | E(DIHE)=0.000 E(IMPR)=543.611 E(VDW )=206.050 E(CDIH)=116.533 | | E(NOE )=2148.129 E(PLAN)=211.280 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.965960 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 14.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2300.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.858448 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.193772E-01 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 9902 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=11447.629 E(kin)=4580.856 temperature=2270.007 | | Etotal =6866.772 grad(E)=165.995 E(BOND)=1526.767 E(ANGL)=2091.483 | | E(DIHE)=0.000 E(IMPR)=543.611 E(VDW )=228.969 E(CDIH)=116.533 | | E(NOE )=2148.129 E(PLAN)=211.280 | ------------------------------------------------------------------------------- NBONDS: found 9936 intra-atom interactions NBONDS: found 9976 intra-atom interactions NBONDS: found 10080 intra-atom interactions NBONDS: found 10186 intra-atom interactions NBONDS: found 10291 intra-atom interactions NBONDS: found 10325 intra-atom interactions NBONDS: found 10352 intra-atom interactions NBONDS: found 10402 intra-atom interactions NBONDS: found 10393 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=11424.147 E(kin)=4703.345 temperature=2330.705 | | Etotal =6720.802 grad(E)=154.631 E(BOND)=1317.261 E(ANGL)=2072.833 | | E(DIHE)=0.000 E(IMPR)=687.691 E(VDW )=286.665 E(CDIH)=79.796 | | E(NOE )=2024.601 E(PLAN)=251.955 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01335 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 15.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2250.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.855555 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.221391E-01 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 10418 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=11456.332 E(kin)=4703.345 temperature=2330.705 | | Etotal =6752.988 grad(E)=154.628 E(BOND)=1317.261 E(ANGL)=2072.833 | | E(DIHE)=0.000 E(IMPR)=687.691 E(VDW )=318.850 E(CDIH)=79.796 | | E(NOE )=2024.601 E(PLAN)=251.955 | ------------------------------------------------------------------------------- NBONDS: found 10414 intra-atom interactions NBONDS: found 10361 intra-atom interactions NBONDS: found 10348 intra-atom interactions NBONDS: found 10391 intra-atom interactions NBONDS: found 10393 intra-atom interactions NBONDS: found 10403 intra-atom interactions NBONDS: found 10365 intra-atom interactions NBONDS: found 10380 intra-atom interactions NBONDS: found 10480 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=11234.065 E(kin)=4612.741 temperature=2285.807 | | Etotal =6621.324 grad(E)=154.461 E(BOND)=1324.718 E(ANGL)=1909.099 | | E(DIHE)=0.000 E(IMPR)=669.854 E(VDW )=336.179 E(CDIH)=55.702 | | E(NOE )=2064.393 E(PLAN)=261.380 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01591 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 16.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2200.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.852671 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.252947E-01 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 10466 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=11272.090 E(kin)=4612.741 temperature=2285.807 | | Etotal =6659.349 grad(E)=154.461 E(BOND)=1324.718 E(ANGL)=1909.099 | | E(DIHE)=0.000 E(IMPR)=669.854 E(VDW )=374.204 E(CDIH)=55.702 | | E(NOE )=2064.393 E(PLAN)=261.380 | ------------------------------------------------------------------------------- NBONDS: found 10476 intra-atom interactions NBONDS: found 10489 intra-atom interactions NBONDS: found 10497 intra-atom interactions NBONDS: found 10489 intra-atom interactions NBONDS: found 10470 intra-atom interactions NBONDS: found 10478 intra-atom interactions NBONDS: found 10444 intra-atom interactions NBONDS: found 10448 intra-atom interactions NBONDS: found 10510 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=11075.363 E(kin)=4389.048 temperature=2174.958 | | Etotal =6686.314 grad(E)=159.288 E(BOND)=1281.638 E(ANGL)=2004.158 | | E(DIHE)=0.000 E(IMPR)=779.840 E(VDW )=338.801 E(CDIH)=100.543 | | E(NOE )=1913.856 E(PLAN)=267.479 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.988617 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 17.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2150.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.849797 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.289000E-01 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 10517 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=11113.373 E(kin)=4389.048 temperature=2174.958 | | Etotal =6724.325 grad(E)=159.290 E(BOND)=1281.638 E(ANGL)=2004.158 | | E(DIHE)=0.000 E(IMPR)=779.840 E(VDW )=376.812 E(CDIH)=100.543 | | E(NOE )=1913.856 E(PLAN)=267.479 | ------------------------------------------------------------------------------- NBONDS: found 10437 intra-atom interactions NBONDS: found 10401 intra-atom interactions NBONDS: found 10390 intra-atom interactions NBONDS: found 10374 intra-atom interactions NBONDS: found 10251 intra-atom interactions NBONDS: found 10211 intra-atom interactions NBONDS: found 10141 intra-atom interactions NBONDS: found 10083 intra-atom interactions NBONDS: found 9999 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=10955.996 E(kin)=4254.467 temperature=2108.267 | | Etotal =6701.529 grad(E)=158.983 E(BOND)=1291.425 E(ANGL)=2091.445 | | E(DIHE)=0.000 E(IMPR)=703.158 E(VDW )=280.495 E(CDIH)=47.007 | | E(NOE )=2036.833 E(PLAN)=251.166 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.980589 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 18.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2100.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.846932 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.330193E-01 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 9999 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=10986.768 E(kin)=4254.467 temperature=2108.267 | | Etotal =6732.301 grad(E)=158.985 E(BOND)=1291.425 E(ANGL)=2091.445 | | E(DIHE)=0.000 E(IMPR)=703.158 E(VDW )=311.267 E(CDIH)=47.007 | | E(NOE )=2036.833 E(PLAN)=251.166 | ------------------------------------------------------------------------------- NBONDS: found 9949 intra-atom interactions NBONDS: found 9928 intra-atom interactions NBONDS: found 9796 intra-atom interactions NBONDS: found 9782 intra-atom interactions NBONDS: found 9793 intra-atom interactions NBONDS: found 9750 intra-atom interactions NBONDS: found 9665 intra-atom interactions NBONDS: found 9652 intra-atom interactions NBONDS: found 9613 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=10812.791 E(kin)=4437.049 temperature=2198.744 | | Etotal =6375.742 grad(E)=157.807 E(BOND)=1079.873 E(ANGL)=2120.678 | | E(DIHE)=0.000 E(IMPR)=575.461 E(VDW )=292.685 E(CDIH)=53.539 | | E(NOE )=1991.967 E(PLAN)=261.539 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.04702 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 19.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2050.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.844078 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.377257E-01 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 9608 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=10845.200 E(kin)=4437.049 temperature=2198.744 | | Etotal =6408.151 grad(E)=157.807 E(BOND)=1079.873 E(ANGL)=2120.678 | | E(DIHE)=0.000 E(IMPR)=575.461 E(VDW )=325.093 E(CDIH)=53.539 | | E(NOE )=1991.967 E(PLAN)=261.539 | ------------------------------------------------------------------------------- NBONDS: found 9610 intra-atom interactions NBONDS: found 9531 intra-atom interactions NBONDS: found 9580 intra-atom interactions NBONDS: found 9622 intra-atom interactions NBONDS: found 9571 intra-atom interactions NBONDS: found 9542 intra-atom interactions NBONDS: found 9535 intra-atom interactions NBONDS: found 9493 intra-atom interactions NBONDS: found 9485 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=10506.631 E(kin)=4173.731 temperature=2068.259 | | Etotal =6332.901 grad(E)=150.736 E(BOND)=1360.093 E(ANGL)=1941.094 | | E(DIHE)=0.000 E(IMPR)=536.549 E(VDW )=296.720 E(CDIH)=44.151 | | E(NOE )=1893.163 E(PLAN)=261.130 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00891 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 20.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2000.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.841233 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.431028E-01 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 9425 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=10539.359 E(kin)=4173.731 temperature=2068.259 | | Etotal =6365.628 grad(E)=150.735 E(BOND)=1360.093 E(ANGL)=1941.094 | | E(DIHE)=0.000 E(IMPR)=536.549 E(VDW )=329.447 E(CDIH)=44.151 | | E(NOE )=1893.163 E(PLAN)=261.130 | ------------------------------------------------------------------------------- NBONDS: found 9450 intra-atom interactions NBONDS: found 9392 intra-atom interactions NBONDS: found 9385 intra-atom interactions NBONDS: found 9379 intra-atom interactions NBONDS: found 9366 intra-atom interactions NBONDS: found 9305 intra-atom interactions NBONDS: found 9303 intra-atom interactions NBONDS: found 9369 intra-atom interactions NBONDS: found 9413 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=10280.222 E(kin)=3861.299 temperature=1913.436 | | Etotal =6418.923 grad(E)=149.151 E(BOND)=1158.147 E(ANGL)=2046.408 | | E(DIHE)=0.000 E(IMPR)=613.616 E(VDW )=345.084 E(CDIH)=55.893 | | E(NOE )=1962.870 E(PLAN)=236.905 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.956718 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 21.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1950.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.838397 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.492465E-01 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 9414 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=10318.785 E(kin)=3861.299 temperature=1913.436 | | Etotal =6457.486 grad(E)=149.152 E(BOND)=1158.147 E(ANGL)=2046.408 | | E(DIHE)=0.000 E(IMPR)=613.616 E(VDW )=383.647 E(CDIH)=55.893 | | E(NOE )=1962.870 E(PLAN)=236.905 | ------------------------------------------------------------------------------- NBONDS: found 9436 intra-atom interactions NBONDS: found 9455 intra-atom interactions NBONDS: found 9487 intra-atom interactions NBONDS: found 9436 intra-atom interactions NBONDS: found 9395 intra-atom interactions NBONDS: found 9396 intra-atom interactions NBONDS: found 9377 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=10226.774 E(kin)=4044.105 temperature=2004.024 | | Etotal =6182.669 grad(E)=141.931 E(BOND)=1264.962 E(ANGL)=1839.186 | | E(DIHE)=0.000 E(IMPR)=536.907 E(VDW )=379.729 E(CDIH)=37.155 | | E(NOE )=1844.758 E(PLAN)=279.971 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.02770 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 22.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1900.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.835571 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.562658E-01 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 9290 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=10269.122 E(kin)=4044.105 temperature=2004.024 | | Etotal =6225.017 grad(E)=141.935 E(BOND)=1264.962 E(ANGL)=1839.186 | | E(DIHE)=0.000 E(IMPR)=536.907 E(VDW )=422.077 E(CDIH)=37.155 | | E(NOE )=1844.758 E(PLAN)=279.971 | ------------------------------------------------------------------------------- NBONDS: found 9269 intra-atom interactions NBONDS: found 9251 intra-atom interactions NBONDS: found 9234 intra-atom interactions NBONDS: found 9209 intra-atom interactions NBONDS: found 9188 intra-atom interactions NBONDS: found 9198 intra-atom interactions NBONDS: found 9190 intra-atom interactions NBONDS: found 9138 intra-atom interactions NBONDS: found 9158 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=9874.929 E(kin)=3741.043 temperature=1853.844 | | Etotal =6133.887 grad(E)=145.538 E(BOND)=1229.199 E(ANGL)=1849.652 | | E(DIHE)=0.000 E(IMPR)=470.355 E(VDW )=331.987 E(CDIH)=39.107 | | E(NOE )=1989.768 E(PLAN)=223.818 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.975707 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 23.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1850.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.832755 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.642856E-01 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 9171 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=9911.404 E(kin)=3741.043 temperature=1853.844 | | Etotal =6170.361 grad(E)=145.543 E(BOND)=1229.199 E(ANGL)=1849.652 | | E(DIHE)=0.000 E(IMPR)=470.355 E(VDW )=368.462 E(CDIH)=39.107 | | E(NOE )=1989.768 E(PLAN)=223.818 | ------------------------------------------------------------------------------- NBONDS: found 9158 intra-atom interactions NBONDS: found 9123 intra-atom interactions NBONDS: found 9127 intra-atom interactions NBONDS: found 9082 intra-atom interactions NBONDS: found 9053 intra-atom interactions NBONDS: found 9008 intra-atom interactions NBONDS: found 8996 intra-atom interactions NBONDS: found 8975 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=9547.179 E(kin)=3626.178 temperature=1796.924 | | Etotal =5921.001 grad(E)=141.625 E(BOND)=1195.767 E(ANGL)=1779.346 | | E(DIHE)=0.000 E(IMPR)=498.678 E(VDW )=362.506 E(CDIH)=37.471 | | E(NOE )=1836.116 E(PLAN)=211.117 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.971310 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 24.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1800.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.829948 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.734485E-01 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 8975 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=9587.080 E(kin)=3626.178 temperature=1796.924 | | Etotal =5960.902 grad(E)=141.629 E(BOND)=1195.767 E(ANGL)=1779.346 | | E(DIHE)=0.000 E(IMPR)=498.678 E(VDW )=402.406 E(CDIH)=37.471 | | E(NOE )=1836.116 E(PLAN)=211.117 | ------------------------------------------------------------------------------- NBONDS: found 8914 intra-atom interactions NBONDS: found 8905 intra-atom interactions NBONDS: found 8892 intra-atom interactions NBONDS: found 8869 intra-atom interactions NBONDS: found 8849 intra-atom interactions NBONDS: found 8813 intra-atom interactions NBONDS: found 8825 intra-atom interactions NBONDS: found 8825 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=9510.380 E(kin)=3619.344 temperature=1793.537 | | Etotal =5891.035 grad(E)=145.901 E(BOND)=1241.623 E(ANGL)=1648.183 | | E(DIHE)=0.000 E(IMPR)=508.772 E(VDW )=357.550 E(CDIH)=33.468 | | E(NOE )=1899.180 E(PLAN)=202.259 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.996410 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 25.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1750.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.827150 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.839174E-01 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 8841 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=9549.634 E(kin)=3619.344 temperature=1793.537 | | Etotal =5930.289 grad(E)=145.904 E(BOND)=1241.623 E(ANGL)=1648.183 | | E(DIHE)=0.000 E(IMPR)=508.772 E(VDW )=396.804 E(CDIH)=33.468 | | E(NOE )=1899.180 E(PLAN)=202.259 | ------------------------------------------------------------------------------- NBONDS: found 8782 intra-atom interactions NBONDS: found 8850 intra-atom interactions NBONDS: found 8877 intra-atom interactions NBONDS: found 8866 intra-atom interactions NBONDS: found 8847 intra-atom interactions NBONDS: found 8801 intra-atom interactions NBONDS: found 8743 intra-atom interactions NBONDS: found 8718 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=9220.881 E(kin)=3568.047 temperature=1768.117 | | Etotal =5652.835 grad(E)=137.673 E(BOND)=1132.575 E(ANGL)=1671.727 | | E(DIHE)=0.000 E(IMPR)=443.770 E(VDW )=376.990 E(CDIH)=36.129 | | E(NOE )=1781.872 E(PLAN)=209.772 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01035 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 26.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1700.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.824362 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.958785E-01 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 8720 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=9262.455 E(kin)=3568.047 temperature=1768.117 | | Etotal =5694.409 grad(E)=137.681 E(BOND)=1132.575 E(ANGL)=1671.727 | | E(DIHE)=0.000 E(IMPR)=443.770 E(VDW )=418.564 E(CDIH)=36.129 | | E(NOE )=1781.872 E(PLAN)=209.772 | ------------------------------------------------------------------------------- NBONDS: found 8770 intra-atom interactions NBONDS: found 8828 intra-atom interactions NBONDS: found 8870 intra-atom interactions NBONDS: found 8819 intra-atom interactions NBONDS: found 8831 intra-atom interactions NBONDS: found 8820 intra-atom interactions NBONDS: found 8780 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=9123.569 E(kin)=3484.710 temperature=1726.820 | | Etotal =5638.859 grad(E)=132.401 E(BOND)=1090.441 E(ANGL)=1684.165 | | E(DIHE)=0.000 E(IMPR)=459.886 E(VDW )=439.971 E(CDIH)=16.884 | | E(NOE )=1712.104 E(PLAN)=235.407 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01578 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 27.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1650.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.821584 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.109545 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 8780 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=9171.893 E(kin)=3484.710 temperature=1726.820 | | Etotal =5687.183 grad(E)=132.405 E(BOND)=1090.441 E(ANGL)=1684.165 | | E(DIHE)=0.000 E(IMPR)=459.886 E(VDW )=488.295 E(CDIH)=16.884 | | E(NOE )=1712.104 E(PLAN)=235.407 | ------------------------------------------------------------------------------- NBONDS: found 8742 intra-atom interactions NBONDS: found 8708 intra-atom interactions NBONDS: found 8732 intra-atom interactions NBONDS: found 8723 intra-atom interactions NBONDS: found 8748 intra-atom interactions NBONDS: found 8708 intra-atom interactions NBONDS: found 8658 intra-atom interactions NBONDS: found 8604 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=9095.067 E(kin)=3383.736 temperature=1676.783 | | Etotal =5711.330 grad(E)=142.607 E(BOND)=1086.494 E(ANGL)=1625.080 | | E(DIHE)=0.000 E(IMPR)=518.406 E(VDW )=465.845 E(CDIH)=38.084 | | E(NOE )=1801.950 E(PLAN)=175.470 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01623 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 28.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1600.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.818815 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.125158 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 8604 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=9146.952 E(kin)=3383.736 temperature=1676.783 | | Etotal =5763.216 grad(E)=142.612 E(BOND)=1086.494 E(ANGL)=1625.080 | | E(DIHE)=0.000 E(IMPR)=518.406 E(VDW )=517.731 E(CDIH)=38.084 | | E(NOE )=1801.950 E(PLAN)=175.470 | ------------------------------------------------------------------------------- NBONDS: found 8592 intra-atom interactions NBONDS: found 8584 intra-atom interactions NBONDS: found 8561 intra-atom interactions NBONDS: found 8520 intra-atom interactions NBONDS: found 8518 intra-atom interactions NBONDS: found 8514 intra-atom interactions NBONDS: found 8483 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=8835.368 E(kin)=3298.486 temperature=1634.538 | | Etotal =5536.882 grad(E)=132.475 E(BOND)=1060.070 E(ANGL)=1528.289 | | E(DIHE)=0.000 E(IMPR)=468.400 E(VDW )=484.770 E(CDIH)=44.415 | | E(NOE )=1749.079 E(PLAN)=201.859 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.02159 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 29.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1550.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.816055 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.142998 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 8493 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=8889.014 E(kin)=3298.486 temperature=1634.538 | | Etotal =5590.528 grad(E)=132.471 E(BOND)=1060.070 E(ANGL)=1528.289 | | E(DIHE)=0.000 E(IMPR)=468.400 E(VDW )=538.416 E(CDIH)=44.415 | | E(NOE )=1749.079 E(PLAN)=201.859 | ------------------------------------------------------------------------------- NBONDS: found 8511 intra-atom interactions NBONDS: found 8441 intra-atom interactions NBONDS: found 8390 intra-atom interactions NBONDS: found 8391 intra-atom interactions NBONDS: found 8400 intra-atom interactions NBONDS: found 8421 intra-atom interactions NBONDS: found 8453 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=8725.167 E(kin)=3181.654 temperature=1576.643 | | Etotal =5543.513 grad(E)=130.289 E(BOND)=1050.532 E(ANGL)=1602.963 | | E(DIHE)=0.000 E(IMPR)=410.926 E(VDW )=511.013 E(CDIH)=24.883 | | E(NOE )=1752.336 E(PLAN)=190.861 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01719 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 30.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1500.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.813304 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.163380 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 8447 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=8781.624 E(kin)=3181.654 temperature=1576.643 | | Etotal =5599.970 grad(E)=130.289 E(BOND)=1050.532 E(ANGL)=1602.963 | | E(DIHE)=0.000 E(IMPR)=410.926 E(VDW )=567.469 E(CDIH)=24.883 | | E(NOE )=1752.336 E(PLAN)=190.861 | ------------------------------------------------------------------------------- NBONDS: found 8458 intra-atom interactions NBONDS: found 8443 intra-atom interactions NBONDS: found 8435 intra-atom interactions NBONDS: found 8464 intra-atom interactions NBONDS: found 8440 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=8595.149 E(kin)=3181.702 temperature=1576.667 | | Etotal =5413.446 grad(E)=128.319 E(BOND)=1002.496 E(ANGL)=1337.670 | | E(DIHE)=0.000 E(IMPR)=399.770 E(VDW )=552.619 E(CDIH)=16.798 | | E(NOE )=1904.740 E(PLAN)=199.354 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.05111 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 31.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1450.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.810563 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.186667 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 8447 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=8655.808 E(kin)=3181.702 temperature=1576.667 | | Etotal =5474.106 grad(E)=128.319 E(BOND)=1002.496 E(ANGL)=1337.670 | | E(DIHE)=0.000 E(IMPR)=399.770 E(VDW )=613.278 E(CDIH)=16.798 | | E(NOE )=1904.740 E(PLAN)=199.354 | ------------------------------------------------------------------------------- NBONDS: found 8423 intra-atom interactions NBONDS: found 8441 intra-atom interactions NBONDS: found 8470 intra-atom interactions NBONDS: found 8458 intra-atom interactions NBONDS: found 8492 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=8521.450 E(kin)=2961.848 temperature=1467.720 | | Etotal =5559.603 grad(E)=127.222 E(BOND)=970.760 E(ANGL)=1461.680 | | E(DIHE)=0.000 E(IMPR)=495.217 E(VDW )=612.025 E(CDIH)=32.528 | | E(NOE )=1797.337 E(PLAN)=190.055 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01222 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 32.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1400.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.807831 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.213273 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 8448 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=8588.890 E(kin)=2961.848 temperature=1467.720 | | Etotal =5627.042 grad(E)=127.232 E(BOND)=970.760 E(ANGL)=1461.680 | | E(DIHE)=0.000 E(IMPR)=495.217 E(VDW )=679.464 E(CDIH)=32.528 | | E(NOE )=1797.337 E(PLAN)=190.055 | ------------------------------------------------------------------------------- NBONDS: found 8405 intra-atom interactions NBONDS: found 8405 intra-atom interactions NBONDS: found 8397 intra-atom interactions NBONDS: found 8393 intra-atom interactions NBONDS: found 8326 intra-atom interactions NBONDS: found 8284 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=8348.524 E(kin)=2989.033 temperature=1481.191 | | Etotal =5359.492 grad(E)=127.055 E(BOND)=906.700 E(ANGL)=1449.547 | | E(DIHE)=0.000 E(IMPR)=414.881 E(VDW )=611.761 E(CDIH)=34.493 | | E(NOE )=1774.498 E(PLAN)=167.611 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.05799 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 33.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1350.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.805108 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.243672 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 8273 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=8416.328 E(kin)=2989.033 temperature=1481.191 | | Etotal =5427.295 grad(E)=127.059 E(BOND)=906.700 E(ANGL)=1449.547 | | E(DIHE)=0.000 E(IMPR)=414.881 E(VDW )=679.564 E(CDIH)=34.493 | | E(NOE )=1774.498 E(PLAN)=167.611 | ------------------------------------------------------------------------------- NBONDS: found 8204 intra-atom interactions NBONDS: found 8253 intra-atom interactions NBONDS: found 8218 intra-atom interactions NBONDS: found 8156 intra-atom interactions NBONDS: found 8183 intra-atom interactions NBONDS: found 8163 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=8051.859 E(kin)=2732.340 temperature=1353.989 | | Etotal =5319.519 grad(E)=123.355 E(BOND)=1026.356 E(ANGL)=1319.380 | | E(DIHE)=0.000 E(IMPR)=427.273 E(VDW )=638.384 E(CDIH)=33.496 | | E(NOE )=1742.818 E(PLAN)=131.812 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00296 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 34.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1300.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.802394 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.278404 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 8155 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=8122.895 E(kin)=2732.340 temperature=1353.989 | | Etotal =5390.554 grad(E)=123.354 E(BOND)=1026.356 E(ANGL)=1319.380 | | E(DIHE)=0.000 E(IMPR)=427.273 E(VDW )=709.420 E(CDIH)=33.496 | | E(NOE )=1742.818 E(PLAN)=131.812 | ------------------------------------------------------------------------------- NBONDS: found 8114 intra-atom interactions NBONDS: found 8124 intra-atom interactions NBONDS: found 8159 intra-atom interactions NBONDS: found 8140 intra-atom interactions NBONDS: found 8137 intra-atom interactions NBONDS: found 8110 intra-atom interactions NBONDS: found 8115 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=8045.659 E(kin)=2505.263 temperature=1241.463 | | Etotal =5540.396 grad(E)=128.822 E(BOND)=998.944 E(ANGL)=1364.443 | | E(DIHE)=0.000 E(IMPR)=420.367 E(VDW )=704.213 E(CDIH)=43.099 | | E(NOE )=1861.759 E(PLAN)=147.570 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.954972 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 35.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1250.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.799689 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.318086 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 8116 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=8123.994 E(kin)=2505.263 temperature=1241.463 | | Etotal =5618.731 grad(E)=128.841 E(BOND)=998.944 E(ANGL)=1364.443 | | E(DIHE)=0.000 E(IMPR)=420.367 E(VDW )=782.548 E(CDIH)=43.099 | | E(NOE )=1861.759 E(PLAN)=147.570 | ------------------------------------------------------------------------------- NBONDS: found 8146 intra-atom interactions NBONDS: found 8127 intra-atom interactions NBONDS: found 8193 intra-atom interactions NBONDS: found 8190 intra-atom interactions NBONDS: found 8117 intra-atom interactions NBONDS: found 8138 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=7874.919 E(kin)=2487.934 temperature=1232.876 | | Etotal =5386.986 grad(E)=124.929 E(BOND)=973.762 E(ANGL)=1292.439 | | E(DIHE)=0.000 E(IMPR)=478.181 E(VDW )=785.733 E(CDIH)=47.604 | | E(NOE )=1648.292 E(PLAN)=160.975 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.986301 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 36.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1200.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.796994 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.363424 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 8157 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=7962.419 E(kin)=2487.934 temperature=1232.876 | | Etotal =5474.485 grad(E)=124.940 E(BOND)=973.762 E(ANGL)=1292.439 | | E(DIHE)=0.000 E(IMPR)=478.181 E(VDW )=873.232 E(CDIH)=47.604 | | E(NOE )=1648.292 E(PLAN)=160.975 | ------------------------------------------------------------------------------- NBONDS: found 8063 intra-atom interactions NBONDS: found 8029 intra-atom interactions NBONDS: found 7981 intra-atom interactions NBONDS: found 7966 intra-atom interactions NBONDS: found 7993 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=7811.212 E(kin)=2423.496 temperature=1200.944 | | Etotal =5387.716 grad(E)=120.574 E(BOND)=961.762 E(ANGL)=1299.182 | | E(DIHE)=0.000 E(IMPR)=430.416 E(VDW )=841.972 E(CDIH)=30.270 | | E(NOE )=1661.158 E(PLAN)=162.956 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00079 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 37.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1150.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.794308 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.415225 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 8020 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=7904.558 E(kin)=2423.496 temperature=1200.944 | | Etotal =5481.062 grad(E)=120.582 E(BOND)=961.762 E(ANGL)=1299.182 | | E(DIHE)=0.000 E(IMPR)=430.416 E(VDW )=935.318 E(CDIH)=30.270 | | E(NOE )=1661.158 E(PLAN)=162.956 | ------------------------------------------------------------------------------- NBONDS: found 8048 intra-atom interactions NBONDS: found 8084 intra-atom interactions NBONDS: found 8134 intra-atom interactions NBONDS: found 8106 intra-atom interactions NBONDS: found 8087 intra-atom interactions NBONDS: found 8057 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=7698.642 E(kin)=2320.503 temperature=1149.907 | | Etotal =5378.139 grad(E)=117.529 E(BOND)=886.434 E(ANGL)=1229.415 | | E(DIHE)=0.000 E(IMPR)=432.290 E(VDW )=894.058 E(CDIH)=32.656 | | E(NOE )=1730.608 E(PLAN)=172.679 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.999919 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 38.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1100.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.791630 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.474408 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 8048 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=7798.229 E(kin)=2320.503 temperature=1149.907 | | Etotal =5477.726 grad(E)=117.527 E(BOND)=886.434 E(ANGL)=1229.415 | | E(DIHE)=0.000 E(IMPR)=432.290 E(VDW )=993.645 E(CDIH)=32.656 | | E(NOE )=1730.608 E(PLAN)=172.679 | ------------------------------------------------------------------------------- NBONDS: found 7972 intra-atom interactions NBONDS: found 7997 intra-atom interactions NBONDS: found 7969 intra-atom interactions NBONDS: found 7907 intra-atom interactions NBONDS: found 7884 intra-atom interactions NBONDS: found 7905 intra-atom interactions NBONDS: found 7887 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=7562.131 E(kin)=2238.601 temperature=1109.321 | | Etotal =5323.530 grad(E)=117.176 E(BOND)=855.351 E(ANGL)=1228.746 | | E(DIHE)=0.000 E(IMPR)=350.500 E(VDW )=961.825 E(CDIH)=18.897 | | E(NOE )=1713.783 E(PLAN)=194.428 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00847 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 39.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1050.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.788962 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.542028 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7874 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=7669.833 E(kin)=2238.601 temperature=1109.321 | | Etotal =5431.232 grad(E)=117.190 E(BOND)=855.351 E(ANGL)=1228.746 | | E(DIHE)=0.000 E(IMPR)=350.500 E(VDW )=1069.527 E(CDIH)=18.897 | | E(NOE )=1713.783 E(PLAN)=194.428 | ------------------------------------------------------------------------------- NBONDS: found 7890 intra-atom interactions NBONDS: found 7908 intra-atom interactions NBONDS: found 7886 intra-atom interactions NBONDS: found 7902 intra-atom interactions NBONDS: found 7913 intra-atom interactions NBONDS: found 7903 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=7413.056 E(kin)=2091.174 temperature=1036.265 | | Etotal =5321.882 grad(E)=111.801 E(BOND)=794.539 E(ANGL)=1210.162 | | E(DIHE)=0.000 E(IMPR)=376.059 E(VDW )=1037.749 E(CDIH)=34.072 | | E(NOE )=1712.242 E(PLAN)=157.059 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.986919 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 40.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1000.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.786303 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.619285 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7897 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=7530.028 E(kin)=2091.174 temperature=1036.265 | | Etotal =5438.854 grad(E)=111.799 E(BOND)=794.539 E(ANGL)=1210.162 | | E(DIHE)=0.000 E(IMPR)=376.059 E(VDW )=1154.722 E(CDIH)=34.072 | | E(NOE )=1712.242 E(PLAN)=157.059 | ------------------------------------------------------------------------------- NBONDS: found 7915 intra-atom interactions NBONDS: found 7932 intra-atom interactions NBONDS: found 8000 intra-atom interactions NBONDS: found 8028 intra-atom interactions NBONDS: found 8006 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=7382.400 E(kin)=2016.000 temperature=999.012 | | Etotal =5366.401 grad(E)=110.737 E(BOND)=780.037 E(ANGL)=1088.262 | | E(DIHE)=0.000 E(IMPR)=431.691 E(VDW )=1125.520 E(CDIH)=34.076 | | E(NOE )=1760.161 E(PLAN)=146.655 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.999012 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 41.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 950.000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.783652 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.707555 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 8027 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=7508.778 E(kin)=2016.000 temperature=999.012 | | Etotal =5492.779 grad(E)=110.787 E(BOND)=780.037 E(ANGL)=1088.262 | | E(DIHE)=0.000 E(IMPR)=431.691 E(VDW )=1251.898 E(CDIH)=34.076 | | E(NOE )=1760.161 E(PLAN)=146.655 | ------------------------------------------------------------------------------- NBONDS: found 7993 intra-atom interactions NBONDS: found 7959 intra-atom interactions NBONDS: found 7930 intra-atom interactions NBONDS: found 7922 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=7322.248 E(kin)=1945.469 temperature=964.061 | | Etotal =5376.779 grad(E)=111.703 E(BOND)=800.911 E(ANGL)=1145.144 | | E(DIHE)=0.000 E(IMPR)=366.155 E(VDW )=1137.972 E(CDIH)=31.527 | | E(NOE )=1754.267 E(PLAN)=140.804 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01480 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 42.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 900.000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.781011 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.808405 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7887 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=7450.367 E(kin)=1945.469 temperature=964.061 | | Etotal =5504.898 grad(E)=111.689 E(BOND)=800.911 E(ANGL)=1145.144 | | E(DIHE)=0.000 E(IMPR)=366.155 E(VDW )=1266.091 E(CDIH)=31.527 | | E(NOE )=1754.267 E(PLAN)=140.804 | ------------------------------------------------------------------------------- NBONDS: found 7916 intra-atom interactions NBONDS: found 7911 intra-atom interactions NBONDS: found 7901 intra-atom interactions NBONDS: found 7917 intra-atom interactions NBONDS: found 7897 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=7221.749 E(kin)=1795.545 temperature=889.768 | | Etotal =5426.204 grad(E)=107.743 E(BOND)=767.853 E(ANGL)=1025.856 | | E(DIHE)=0.000 E(IMPR)=381.522 E(VDW )=1274.103 E(CDIH)=31.923 | | E(NOE )=1804.458 E(PLAN)=140.489 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.988631 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 43.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 850.000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.778378 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.923631 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7889 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=7365.328 E(kin)=1795.545 temperature=889.768 | | Etotal =5569.783 grad(E)=107.761 E(BOND)=767.853 E(ANGL)=1025.856 | | E(DIHE)=0.000 E(IMPR)=381.522 E(VDW )=1417.682 E(CDIH)=31.923 | | E(NOE )=1804.458 E(PLAN)=140.489 | ------------------------------------------------------------------------------- NBONDS: found 7881 intra-atom interactions NBONDS: found 7897 intra-atom interactions NBONDS: found 7858 intra-atom interactions NBONDS: found 7831 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=7112.670 E(kin)=1747.138 temperature=865.780 | | Etotal =5365.532 grad(E)=99.030 E(BOND)=681.917 E(ANGL)=1030.277 | | E(DIHE)=0.000 E(IMPR)=377.556 E(VDW )=1231.322 E(CDIH)=10.151 | | E(NOE )=1919.055 E(PLAN)=115.254 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01857 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 44.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 800.000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.775755 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 1.05528 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7807 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=7250.455 E(kin)=1747.138 temperature=865.780 | | Etotal =5503.317 grad(E)=99.010 E(BOND)=681.917 E(ANGL)=1030.277 | | E(DIHE)=0.000 E(IMPR)=377.556 E(VDW )=1369.108 E(CDIH)=10.151 | | E(NOE )=1919.055 E(PLAN)=115.254 | ------------------------------------------------------------------------------- NBONDS: found 7784 intra-atom interactions NBONDS: found 7749 intra-atom interactions NBONDS: found 7748 intra-atom interactions NBONDS: found 7806 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=7046.907 E(kin)=1638.977 temperature=812.182 | | Etotal =5407.930 grad(E)=96.267 E(BOND)=624.217 E(ANGL)=929.747 | | E(DIHE)=0.000 E(IMPR)=434.240 E(VDW )=1102.407 E(CDIH)=26.440 | | E(NOE )=2182.593 E(PLAN)=108.285 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01523 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 45.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 750.000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.773140 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 1.20569 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7805 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=7167.614 E(kin)=1638.977 temperature=812.182 | | Etotal =5528.637 grad(E)=96.307 E(BOND)=624.217 E(ANGL)=929.747 | | E(DIHE)=0.000 E(IMPR)=434.240 E(VDW )=1223.115 E(CDIH)=26.440 | | E(NOE )=2182.593 E(PLAN)=108.285 | ------------------------------------------------------------------------------- NBONDS: found 7834 intra-atom interactions NBONDS: found 7835 intra-atom interactions NBONDS: found 7774 intra-atom interactions NBONDS: found 7786 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=6940.819 E(kin)=1499.186 temperature=742.910 | | Etotal =5441.633 grad(E)=96.519 E(BOND)=590.614 E(ANGL)=901.073 | | E(DIHE)=0.000 E(IMPR)=429.648 E(VDW )=1025.744 E(CDIH)=16.560 | | E(NOE )=2395.098 E(PLAN)=82.897 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.990546 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 46.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 700.000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.770534 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 1.37755 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7802 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=7053.391 E(kin)=1499.186 temperature=742.910 | | Etotal =5554.206 grad(E)=96.520 E(BOND)=590.614 E(ANGL)=901.073 | | E(DIHE)=0.000 E(IMPR)=429.648 E(VDW )=1138.316 E(CDIH)=16.560 | | E(NOE )=2395.098 E(PLAN)=82.897 | ------------------------------------------------------------------------------- NBONDS: found 7747 intra-atom interactions NBONDS: found 7710 intra-atom interactions NBONDS: found 7692 intra-atom interactions NBONDS: found 7703 intra-atom interactions NBONDS: found 7709 intra-atom interactions NBONDS: found 7660 intra-atom interactions NBONDS: found 7617 intra-atom interactions NBONDS: found 7577 intra-atom interactions NBONDS: found 7553 intra-atom interactions NBONDS: found 7489 intra-atom interactions NBONDS: found 7426 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=4559.805 E(kin)=1939.847 temperature=961.276 | | Etotal =2619.958 grad(E)=74.080 E(BOND)=345.007 E(ANGL)=810.010 | | E(DIHE)=0.000 E(IMPR)=276.239 E(VDW )=135.820 E(CDIH)=6.164 | | E(NOE )=1029.986 E(PLAN)=16.731 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.37325 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 47.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 650.000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.767937 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 1.57389 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7400 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=4570.459 E(kin)=1939.847 temperature=961.276 | | Etotal =2630.612 grad(E)=74.081 E(BOND)=345.007 E(ANGL)=810.010 | | E(DIHE)=0.000 E(IMPR)=276.239 E(VDW )=146.474 E(CDIH)=6.164 | | E(NOE )=1029.986 E(PLAN)=16.731 | ------------------------------------------------------------------------------- NBONDS: found 7359 intra-atom interactions NBONDS: found 7355 intra-atom interactions NBONDS: found 7346 intra-atom interactions NBONDS: found 7308 intra-atom interactions NBONDS: found 7313 intra-atom interactions NBONDS: found 7346 intra-atom interactions NBONDS: found 7348 intra-atom interactions NBONDS: found 7381 intra-atom interactions NBONDS: found 7358 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=2844.738 E(kin)=1440.747 temperature=713.951 | | Etotal =1403.991 grad(E)=56.709 E(BOND)=190.973 E(ANGL)=472.533 | | E(DIHE)=0.000 E(IMPR)=196.618 E(VDW )=125.018 E(CDIH)=3.657 | | E(NOE )=388.796 E(PLAN)=26.396 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.09839 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 48.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 600.000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.765348 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 1.79823 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7339 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=2854.173 E(kin)=1440.747 temperature=713.951 | | Etotal =1413.425 grad(E)=56.700 E(BOND)=190.973 E(ANGL)=472.533 | | E(DIHE)=0.000 E(IMPR)=196.618 E(VDW )=134.452 E(CDIH)=3.657 | | E(NOE )=388.796 E(PLAN)=26.396 | ------------------------------------------------------------------------------- NBONDS: found 7351 intra-atom interactions NBONDS: found 7358 intra-atom interactions NBONDS: found 7330 intra-atom interactions NBONDS: found 7290 intra-atom interactions NBONDS: found 7257 intra-atom interactions NBONDS: found 7250 intra-atom interactions NBONDS: found 7237 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=2397.658 E(kin)=1225.786 temperature=607.428 | | Etotal =1171.872 grad(E)=53.185 E(BOND)=176.494 E(ANGL)=448.519 | | E(DIHE)=0.000 E(IMPR)=99.910 E(VDW )=131.369 E(CDIH)=2.760 | | E(NOE )=265.496 E(PLAN)=47.324 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01238 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 49.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 550.000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.762769 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 2.05454 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7259 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=2407.762 E(kin)=1225.786 temperature=607.428 | | Etotal =1181.976 grad(E)=53.181 E(BOND)=176.494 E(ANGL)=448.519 | | E(DIHE)=0.000 E(IMPR)=99.910 E(VDW )=141.472 E(CDIH)=2.760 | | E(NOE )=265.496 E(PLAN)=47.324 | ------------------------------------------------------------------------------- NBONDS: found 7238 intra-atom interactions NBONDS: found 7255 intra-atom interactions NBONDS: found 7274 intra-atom interactions NBONDS: found 7286 intra-atom interactions NBONDS: found 7288 intra-atom interactions NBONDS: found 7275 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=2276.965 E(kin)=1132.649 temperature=561.275 | | Etotal =1144.316 grad(E)=52.394 E(BOND)=186.418 E(ANGL)=424.104 | | E(DIHE)=0.000 E(IMPR)=93.806 E(VDW )=125.947 E(CDIH)=1.858 | | E(NOE )=267.842 E(PLAN)=44.341 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.02050 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 50.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 500.000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.760198 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 2.34738 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7251 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=2286.552 E(kin)=1132.649 temperature=561.275 | | Etotal =1153.904 grad(E)=52.393 E(BOND)=186.418 E(ANGL)=424.104 | | E(DIHE)=0.000 E(IMPR)=93.806 E(VDW )=135.535 E(CDIH)=1.858 | | E(NOE )=267.842 E(PLAN)=44.341 | ------------------------------------------------------------------------------- NBONDS: found 7269 intra-atom interactions NBONDS: found 7281 intra-atom interactions NBONDS: found 7268 intra-atom interactions NBONDS: found 7255 intra-atom interactions NBONDS: found 7274 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=1927.265 E(kin)=998.222 temperature=494.661 | | Etotal =929.043 grad(E)=46.825 E(BOND)=142.944 E(ANGL)=351.897 | | E(DIHE)=0.000 E(IMPR)=110.951 E(VDW )=130.043 E(CDIH)=1.085 | | E(NOE )=165.977 E(PLAN)=26.148 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.989321 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 51.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 450.000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.757635 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 2.68196 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7300 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1936.843 E(kin)=998.222 temperature=494.661 | | Etotal =938.621 grad(E)=46.822 E(BOND)=142.944 E(ANGL)=351.897 | | E(DIHE)=0.000 E(IMPR)=110.951 E(VDW )=139.621 E(CDIH)=1.085 | | E(NOE )=165.977 E(PLAN)=26.148 | ------------------------------------------------------------------------------- NBONDS: found 7356 intra-atom interactions NBONDS: found 7391 intra-atom interactions NBONDS: found 7431 intra-atom interactions NBONDS: found 7479 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=1944.118 E(kin)=873.868 temperature=433.038 | | Etotal =1070.250 grad(E)=48.650 E(BOND)=173.088 E(ANGL)=391.345 | | E(DIHE)=0.000 E(IMPR)=94.975 E(VDW )=163.561 E(CDIH)=10.726 | | E(NOE )=222.724 E(PLAN)=13.831 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.962308 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 52.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 400.000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.755082 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 3.06423 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7475 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1957.077 E(kin)=873.868 temperature=433.038 | | Etotal =1083.209 grad(E)=48.654 E(BOND)=173.088 E(ANGL)=391.345 | | E(DIHE)=0.000 E(IMPR)=94.975 E(VDW )=176.520 E(CDIH)=10.726 | | E(NOE )=222.724 E(PLAN)=13.831 | ------------------------------------------------------------------------------- NBONDS: found 7468 intra-atom interactions NBONDS: found 7459 intra-atom interactions NBONDS: found 7498 intra-atom interactions NBONDS: found 7475 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=1756.736 E(kin)=815.446 temperature=404.088 | | Etotal =941.290 grad(E)=46.839 E(BOND)=141.506 E(ANGL)=341.575 | | E(DIHE)=0.000 E(IMPR)=95.908 E(VDW )=167.549 E(CDIH)=5.041 | | E(NOE )=172.058 E(PLAN)=17.654 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01022 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 53.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 350.000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.752537 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 3.50099 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7481 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1770.351 E(kin)=815.446 temperature=404.088 | | Etotal =954.905 grad(E)=46.852 E(BOND)=141.506 E(ANGL)=341.575 | | E(DIHE)=0.000 E(IMPR)=95.908 E(VDW )=181.163 E(CDIH)=5.041 | | E(NOE )=172.058 E(PLAN)=17.654 | ------------------------------------------------------------------------------- NBONDS: found 7476 intra-atom interactions NBONDS: found 7438 intra-atom interactions NBONDS: found 7419 intra-atom interactions NBONDS: found 7394 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=1567.868 E(kin)=701.925 temperature=347.833 | | Etotal =865.943 grad(E)=42.034 E(BOND)=135.484 E(ANGL)=309.594 | | E(DIHE)=0.000 E(IMPR)=97.854 E(VDW )=155.141 E(CDIH)=7.117 | | E(NOE )=138.596 E(PLAN)=22.156 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.993810 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 54.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 300.000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.750000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 4.00000 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7404 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1579.381 E(kin)=701.925 temperature=347.833 | | Etotal =877.456 grad(E)=42.051 E(BOND)=135.484 E(ANGL)=309.594 | | E(DIHE)=0.000 E(IMPR)=97.854 E(VDW )=166.654 E(CDIH)=7.117 | | E(NOE )=138.596 E(PLAN)=22.156 | ------------------------------------------------------------------------------- NBONDS: found 7397 intra-atom interactions NBONDS: found 7382 intra-atom interactions NBONDS: found 7337 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=1385.779 E(kin)=603.194 temperature=298.908 | | Etotal =782.584 grad(E)=40.968 E(BOND)=125.586 E(ANGL)=284.199 | | E(DIHE)=0.000 E(IMPR)=80.245 E(VDW )=154.735 E(CDIH)=3.000 | | E(NOE )=111.104 E(PLAN)=23.717 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.996360 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> 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 =439.870 grad(E)=10.548 E(BOND)=18.543 E(ANGL)=136.587 | | E(DIHE)=0.000 E(IMPR)=30.444 E(VDW )=147.486 E(CDIH)=2.109 | | E(NOE )=81.425 E(PLAN)=23.275 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0000 ----------------------- | Etotal =382.446 grad(E)=4.354 E(BOND)=12.830 E(ANGL)=117.554 | | E(DIHE)=0.000 E(IMPR)=20.718 E(VDW )=142.313 E(CDIH)=2.337 | | E(NOE )=65.004 E(PLAN)=21.689 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0000 ----------------------- | Etotal =350.901 grad(E)=4.801 E(BOND)=11.352 E(ANGL)=111.581 | | E(DIHE)=0.000 E(IMPR)=17.496 E(VDW )=136.677 E(CDIH)=3.124 | | E(NOE )=51.292 E(PLAN)=19.378 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0001 ----------------------- | Etotal =333.923 grad(E)=2.864 E(BOND)=8.961 E(ANGL)=105.297 | | E(DIHE)=0.000 E(IMPR)=16.303 E(VDW )=134.512 E(CDIH)=3.273 | | E(NOE )=47.363 E(PLAN)=18.214 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0000 ----------------------- | Etotal =322.662 grad(E)=2.996 E(BOND)=8.160 E(ANGL)=101.539 | | E(DIHE)=0.000 E(IMPR)=16.015 E(VDW )=132.639 E(CDIH)=2.763 | | E(NOE )=44.713 E(PLAN)=16.831 | ------------------------------------------------------------------------------- NBONDS: found 7312 intra-atom interactions --------------- cycle= 150 ------ stepsize= 0.0001 ----------------------- | Etotal =314.574 grad(E)=2.873 E(BOND)=7.773 E(ANGL)=99.059 | | E(DIHE)=0.000 E(IMPR)=14.800 E(VDW )=132.349 E(CDIH)=2.322 | | E(NOE )=42.029 E(PLAN)=16.242 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0000 ----------------------- | Etotal =308.770 grad(E)=2.532 E(BOND)=7.455 E(ANGL)=97.232 | | E(DIHE)=0.000 E(IMPR)=14.043 E(VDW )=130.146 E(CDIH)=2.323 | | E(NOE )=41.873 E(PLAN)=15.700 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0001 ----------------------- | Etotal =303.512 grad(E)=1.707 E(BOND)=7.253 E(ANGL)=95.693 | | E(DIHE)=0.000 E(IMPR)=13.379 E(VDW )=129.535 E(CDIH)=2.194 | | E(NOE )=40.291 E(PLAN)=15.165 | ------------------------------------------------------------------------------- --------------- cycle= 225 ------ stepsize= 0.0000 ----------------------- | Etotal =299.357 grad(E)=2.359 E(BOND)=6.856 E(ANGL)=93.538 | | E(DIHE)=0.000 E(IMPR)=13.710 E(VDW )=129.136 E(CDIH)=2.073 | | E(NOE )=39.554 E(PLAN)=14.489 | ------------------------------------------------------------------------------- --------------- cycle= 250 ------ stepsize= 0.0001 ----------------------- | Etotal =293.773 grad(E)=3.069 E(BOND)=6.639 E(ANGL)=91.254 | | E(DIHE)=0.000 E(IMPR)=13.600 E(VDW )=128.503 E(CDIH)=1.771 | | E(NOE )=38.372 E(PLAN)=13.635 | ------------------------------------------------------------------------------- --------------- cycle= 275 ------ stepsize= 0.0000 ----------------------- | Etotal =290.081 grad(E)=1.879 E(BOND)=6.161 E(ANGL)=90.344 | | E(DIHE)=0.000 E(IMPR)=12.801 E(VDW )=129.044 E(CDIH)=1.591 | | E(NOE )=36.827 E(PLAN)=13.313 | ------------------------------------------------------------------------------- --------------- cycle= 300 ------ stepsize= 0.0001 ----------------------- | Etotal =286.422 grad(E)=1.387 E(BOND)=5.894 E(ANGL)=88.965 | | E(DIHE)=0.000 E(IMPR)=12.575 E(VDW )=129.065 E(CDIH)=1.409 | | E(NOE )=35.593 E(PLAN)=12.920 | ------------------------------------------------------------------------------- NBONDS: found 7322 intra-atom interactions --------------- cycle= 325 ------ stepsize= 0.0000 ----------------------- | Etotal =282.467 grad(E)=1.940 E(BOND)=6.039 E(ANGL)=87.424 | | E(DIHE)=0.000 E(IMPR)=12.372 E(VDW )=127.660 E(CDIH)=1.114 | | E(NOE )=35.681 E(PLAN)=12.177 | ------------------------------------------------------------------------------- --------------- cycle= 350 ------ stepsize= 0.0001 ----------------------- | Etotal =279.134 grad(E)=1.187 E(BOND)=5.552 E(ANGL)=87.014 | | E(DIHE)=0.000 E(IMPR)=11.775 E(VDW )=127.100 E(CDIH)=0.928 | | E(NOE )=35.326 E(PLAN)=11.438 | ------------------------------------------------------------------------------- --------------- cycle= 375 ------ stepsize= 0.0000 ----------------------- | Etotal =276.854 grad(E)=1.309 E(BOND)=5.462 E(ANGL)=86.149 | | E(DIHE)=0.000 E(IMPR)=11.575 E(VDW )=127.149 E(CDIH)=0.871 | | E(NOE )=34.735 E(PLAN)=10.913 | ------------------------------------------------------------------------------- --------------- cycle= 400 ------ stepsize= 0.0001 ----------------------- | Etotal =274.776 grad(E)=0.970 E(BOND)=5.357 E(ANGL)=85.291 | | E(DIHE)=0.000 E(IMPR)=11.495 E(VDW )=127.697 E(CDIH)=0.719 | | E(NOE )=33.833 E(PLAN)=10.383 | ------------------------------------------------------------------------------- --------------- cycle= 425 ------ stepsize= 0.0000 ----------------------- | Etotal =273.033 grad(E)=1.353 E(BOND)=5.306 E(ANGL)=85.248 | | E(DIHE)=0.000 E(IMPR)=11.502 E(VDW )=126.736 E(CDIH)=0.537 | | E(NOE )=33.592 E(PLAN)=10.112 | ------------------------------------------------------------------------------- --------------- cycle= 450 ------ stepsize= 0.0001 ----------------------- | Etotal =271.220 grad(E)=1.092 E(BOND)=5.232 E(ANGL)=85.272 | | E(DIHE)=0.000 E(IMPR)=11.366 E(VDW )=126.392 E(CDIH)=0.527 | | E(NOE )=32.515 E(PLAN)=9.916 | ------------------------------------------------------------------------------- --------------- cycle= 475 ------ stepsize= 0.0000 ----------------------- | Etotal =269.714 grad(E)=1.145 E(BOND)=5.302 E(ANGL)=85.198 | | E(DIHE)=0.000 E(IMPR)=11.067 E(VDW )=125.862 E(CDIH)=0.523 | | E(NOE )=31.864 E(PLAN)=9.899 | ------------------------------------------------------------------------------- NBONDS: found 7373 intra-atom interactions --------------- cycle= 500 ------ stepsize= 0.0001 ----------------------- | Etotal =268.354 grad(E)=1.173 E(BOND)=5.288 E(ANGL)=85.163 | | E(DIHE)=0.000 E(IMPR)=10.964 E(VDW )=125.615 E(CDIH)=0.452 | | E(NOE )=31.104 E(PLAN)=9.767 | ------------------------------------------------------------------------------- --------------- cycle= 525 ------ stepsize= 0.0000 ----------------------- | Etotal =267.427 grad(E)=0.881 E(BOND)=5.231 E(ANGL)=85.217 | | E(DIHE)=0.000 E(IMPR)=10.980 E(VDW )=125.289 E(CDIH)=0.370 | | E(NOE )=30.729 E(PLAN)=9.610 | ------------------------------------------------------------------------------- --------------- cycle= 550 ------ stepsize= 0.0001 ----------------------- | Etotal =266.637 grad(E)=0.909 E(BOND)=5.211 E(ANGL)=85.300 | | E(DIHE)=0.000 E(IMPR)=10.842 E(VDW )=124.907 E(CDIH)=0.313 | | E(NOE )=30.562 E(PLAN)=9.502 | ------------------------------------------------------------------------------- --------------- cycle= 575 ------ stepsize= 0.0000 ----------------------- | Etotal =266.069 grad(E)=0.799 E(BOND)=5.172 E(ANGL)=85.179 | | E(DIHE)=0.000 E(IMPR)=10.812 E(VDW )=124.682 E(CDIH)=0.274 | | E(NOE )=30.508 E(PLAN)=9.442 | ------------------------------------------------------------------------------- --------------- cycle= 600 ------ stepsize= 0.0001 ----------------------- | Etotal =265.535 grad(E)=0.707 E(BOND)=5.139 E(ANGL)=85.200 | | E(DIHE)=0.000 E(IMPR)=10.619 E(VDW )=124.617 E(CDIH)=0.235 | | E(NOE )=30.320 E(PLAN)=9.405 | ------------------------------------------------------------------------------- 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 $RMS_BOND set to 0.174924E-02 (real) X-PLOR>evaluate ($v_bond=$violations) EVALUATE: symbol $V_BOND set to 0.000000E+00 (real) X-PLOR>print threshold=5 angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 0 RMS deviation= 0.648 X-PLOR>evaluate ($rms_angl=$result) EVALUATE: symbol $RMS_ANGL set to 0.647939 (real) X-PLOR>evaluate ($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 $V_DIHE set to 0.000000E+00 (real) X-PLOR>print threshold=5 impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 0 RMS deviation= 0.315 X-PLOR>evaluate ($rms_impr=$result) EVALUATE: symbol $RMS_IMPR set to 0.314735 (real) X-PLOR>evaluate ($v_impr=$violations) EVALUATE: symbol $V_IMPR set to 0.000000E+00 (real) X-PLOR>print threshold=0.2 noe NOEPRI: RMS diff. = 0.018, #(violat.> 0.2)= 0 of 928 NOEs NOEPRI: RMS diff. class NIL = 0.018, #(viol.> 0.2)= 0 of 928 NOEs X-PLOR>evaluate ($rms_noe=$result) EVALUATE: symbol $RMS_NOE set to 0.180754E-01 (real) X-PLOR>evaluate ($v_noe=$violations) EVALUATE: symbol $V_NOE set to 0.000000E+00 (real) X-PLOR>print threshold=5 cdih Total number of dihedral angle restraints= 203 overall scale = 800.0000 Number of dihedral angle restraints= 203 Number of violations greater than 5.000: 0 RMS deviation= 0.069 X-PLOR>evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.688788E-01 (real) X-PLOR>evaluate ($v_cdih=$violations) EVALUATE: symbol $V_CDIH set to 0.000000E+00 (real) X-PLOR> X-PLOR>set echo=off message=off end Energy: bond 5.13891, angle 85.1997, dihedral 0, improper 10.6193, NOE 30.3197, c-dihedral 0.2347, planar 9.40499, VdW 124.617, total 265.535 RMSD: bond 1.749242E-03, angle 0.647939, dihedral 0, improper 0.314735, NOE 1.807543E-02, c-dihedral 6.887884E-02 Violations: bond 0, angle 0, dihedral 0, improper 0, NOE 0, c-dihedral 0 Handedness 1, enantiomer discrimination 10244.4:49810.6 X-PLOR> X-PLOR>write coordinates output=dgsa.pdb end ASSFIL: file /csb/pbm/0/dcs/ws/xplor/italy2/dgsa.pdb opened. X-PLOR> X-PLOR>stop CSTACK: size= 200000 used= 227 current= 0 HEAP: maximum use= 113125 current use= 0 X-PLOR: total CPU time= 495.5347 s X-PLOR: entry time at 18:01:14 17-Aug-96 X-PLOR: exit time at 18:10:02 17-Aug-96