X-PLOR: V3.840 user: on: Alpha/OSF at: 16-Aug-96 18:00:54 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=69524.9203491211 SET> end ! Use 'xplor -s' X-PLOR> X-PLOR>set echo=off message=off end ! Normal use REMARKS FILENAME="/sgi/people/dcs/ws/xplor/italy2.4x/rsf.inp" REMARKS DATE:27-Apr-96 13:37:21 created by user: XPLOR: current counts (number in parenthesis is maximum) NATOM= 677(MAXA= 96000) NBOND= 728(MAXB= 96000) NTHETA= 1299(MAXT= 144000) NGRP= 218(MAXGRP= 96000) NPHI= 0(MAXP= 180000) NIMPHI= 461(MAXIMP= 96000) NDON= 68(MAXPAD= 24000) NACC= 105(MAXPAD= 24000) NNB= 63(MAXNB= 18000) NOE: allocating space for 1000 restraints. XREFIN: allocating space for 300 assignments. X-PLOR> X-PLOR>vector do (fbeta=10) (all) ! Friction coeff. for MD heatbath, in 1/ps. SELRPN: 677 atoms have been selected out of 677 X-PLOR>vector do (mass=100) (all) ! Uniform heavy masses to speed MD. SELRPN: 677 atoms have been selected out of 677 X-PLOR> X-PLOR>noe ! Parameters for NOE effective energy term. NOE> ceiling=1000 NOE> averaging * cent NOE> potential * square NOE> sqconstant * 1 NOE> sqexponent * 2 NOE> scale * 100 ! Constant NOE scale throughout the protocol. NOE>end X-PLOR> X-PLOR>parameter ! Parameters for the repulsive energy term. PARRDR> nbonds NBDSET> repel=0.5 ! Initial value for repel--modified later. NBDSET> rexp=2 NBDSET> irexp=2 NBDSET> rcon=1 NBDSET> nbxmod=-2 ! Initial value for nbxmod--modified later. NBDSET> wmin=0.01 NBDSET> cutnb=4.5 NBDSET> ctonnb=2.99 NBDSET> ctofnb=3 NBDSET> tolerance=0.5 NBDSET> end PARRDR>end X-PLOR> X-PLOR>! Test for the correct enantiomer; if you want to bypass this test because X-PLOR>! the substructures were tested previously, simply remove the -1 from the X-PLOR>! next statement. X-PLOR> X-PLOR>for $image in (1 -1) loop imag FOR LOOP: symbol IMAGE set to 1.00000 (real) X-PLOR> X-PLOR> coordinates initialize end COOR: selected main coordinates initialized X-PLOR> coordinates @dg.pdb ! END in PDB file ASSFIL: file /csb/pbm/0/dcs/ws/xplor/italy2/dg.pdb opened. COOR>REMARK FILENAME="/csb/pbm/0/dcs/ws/xplor/italy2/dg.pdb" COOR>REMARK DATE:16-Aug-96 18:00:53 created by user: COOR>ATOM 1 P GUA 1 12.993 5.503 6.753 1.00 0.00 A COOR>ATOM 2 O1P GUA 1 13.584 3.664 8.247 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 = 2.5748 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.8309 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.1742 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.1815 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.1687 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.3430 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.8108 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.5661 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.7054 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.2389 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.5408 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.5458 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.8392 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.9238 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.4479 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.3004 R.m.s. diff. between fitted set and comp. set for selected atoms = 1.8882 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.0379 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.8677 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.0651 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.5678 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 14850 intra-atom interactions NBONDS: found 14911 intra-atom interactions NBONDS: found 15092 intra-atom interactions NBONDS: found 15189 intra-atom interactions NBONDS: found 15417 intra-atom interactions NBONDS: found 15596 intra-atom interactions --------------- cycle= 10 ------ stepsize= 0.0002 ----------------------- | Etotal =112968.237 grad(E)=365.248 E(BOND)=14504.978 E(VDW )=10740.236 | | E(CDIH)=4772.533 E(NOE )=82345.955 E(PLAN)=604.535 | ------------------------------------------------------------------------------- NBONDS: found 15680 intra-atom interactions NBONDS: found 15759 intra-atom interactions NBONDS: found 15788 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0002 ----------------------- | Etotal =64614.581 grad(E)=187.882 E(BOND)=4904.093 E(VDW )=7523.522 | | E(CDIH)=3360.660 E(NOE )=48428.899 E(PLAN)=397.407 | ------------------------------------------------------------------------------- NBONDS: found 15820 intra-atom interactions NBONDS: found 15848 intra-atom interactions --------------- cycle= 30 ------ stepsize= 0.0002 ----------------------- | Etotal =47038.299 grad(E)=118.839 E(BOND)=2305.668 E(VDW )=5627.994 | | E(CDIH)=2916.028 E(NOE )=35884.119 E(PLAN)=304.490 | ------------------------------------------------------------------------------- NBONDS: found 15861 intra-atom interactions NBONDS: found 15831 intra-atom interactions --------------- cycle= 40 ------ stepsize= 0.0002 ----------------------- | Etotal =38244.467 grad(E)=112.692 E(BOND)=1607.595 E(VDW )=4216.391 | | E(CDIH)=2528.973 E(NOE )=29654.336 E(PLAN)=237.172 | ------------------------------------------------------------------------------- NBONDS: found 15804 intra-atom interactions NBONDS: found 15675 intra-atom interactions --------------- cycle= 50 ------ stepsize= 0.0002 ----------------------- | Etotal =32572.369 grad(E)=85.938 E(BOND)=1366.036 E(VDW )=3071.212 | | E(CDIH)=2649.483 E(NOE )=25224.332 E(PLAN)=261.306 | ------------------------------------------------------------------------------- NBONDS: found 15446 intra-atom interactions NBONDS: found 15598 intra-atom interactions --------------- cycle= 60 ------ stepsize= 0.0001 ----------------------- | Etotal =29233.836 grad(E)=92.733 E(BOND)=1310.359 E(VDW )=2628.851 | | E(CDIH)=2565.417 E(NOE )=22457.278 E(PLAN)=271.930 | ------------------------------------------------------------------------------- NBONDS: found 15490 intra-atom interactions --------------- cycle= 70 ------ stepsize= 0.0001 ----------------------- | Etotal =25430.905 grad(E)=49.847 E(BOND)=834.836 E(VDW )=2138.980 | | E(CDIH)=2330.702 E(NOE )=19862.950 E(PLAN)=263.437 | ------------------------------------------------------------------------------- NBONDS: found 15418 intra-atom interactions NBONDS: found 15333 intra-atom interactions --------------- cycle= 80 ------ stepsize= 0.0001 ----------------------- | Etotal =22268.431 grad(E)=60.042 E(BOND)=847.900 E(VDW )=1761.890 | | E(CDIH)=2054.923 E(NOE )=17356.603 E(PLAN)=247.115 | ------------------------------------------------------------------------------- --------------- cycle= 90 ------ stepsize= 0.0000 ----------------------- | Etotal =21941.356 grad(E)=52.066 E(BOND)=710.577 E(VDW )=1754.028 | | E(CDIH)=2167.527 E(NOE )=17064.579 E(PLAN)=244.645 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0000 ----------------------- | Etotal =22052.201 grad(E)=58.742 E(BOND)=711.223 E(VDW )=1754.010 | | E(CDIH)=2279.738 E(NOE )=17062.602 E(PLAN)=244.627 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= 0.0000 ----------------------- | Etotal =21939.845 grad(E)=52.137 E(BOND)=711.204 E(VDW )=1754.010 | | E(CDIH)=2167.343 E(NOE )=17062.661 E(PLAN)=244.628 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= 0.0000 ----------------------- | Etotal =21939.831 grad(E)=52.138 E(BOND)=711.210 E(VDW )=1754.010 | | E(CDIH)=2167.341 E(NOE )=17062.642 E(PLAN)=244.628 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= 0.0000 ----------------------- | Etotal =21939.830 grad(E)=52.138 E(BOND)=711.210 E(VDW )=1754.010 | | E(CDIH)=2167.341 E(NOE )=17062.641 E(PLAN)=244.628 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= 0.0000 ----------------------- | Etotal =21939.830 grad(E)=52.138 E(BOND)=711.210 E(VDW )=1754.010 | | E(CDIH)=2167.341 E(NOE )=17062.641 E(PLAN)=244.628 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0000 ----------------------- | Etotal =21939.830 grad(E)=52.138 E(BOND)=711.210 E(VDW )=1754.010 | | E(CDIH)=2167.341 E(NOE )=17062.641 E(PLAN)=244.628 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= 0.0000 ----------------------- | Etotal =21939.830 grad(E)=52.138 E(BOND)=711.210 E(VDW )=1754.010 | | E(CDIH)=2167.341 E(NOE )=17062.641 E(PLAN)=244.628 | ------------------------------------------------------------------------------- --------------- cycle= 170 ------ stepsize= 0.0000 ----------------------- | Etotal =21939.830 grad(E)=52.138 E(BOND)=711.210 E(VDW )=1754.010 | | E(CDIH)=2167.341 E(NOE )=17062.641 E(PLAN)=244.628 | ------------------------------------------------------------------------------- --------------- cycle= 180 ------ stepsize= 0.0000 ----------------------- | Etotal =21939.830 grad(E)=52.138 E(BOND)=711.210 E(VDW )=1754.010 | | E(CDIH)=2167.341 E(NOE )=17062.641 E(PLAN)=244.628 | ------------------------------------------------------------------------------- --------------- cycle= 190 ------ stepsize= 0.0000 ----------------------- | Etotal =21939.830 grad(E)=52.138 E(BOND)=711.210 E(VDW )=1754.010 | | E(CDIH)=2167.341 E(NOE )=17062.641 E(PLAN)=244.628 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0000 ----------------------- | Etotal =21939.830 grad(E)=52.138 E(BOND)=711.210 E(VDW )=1754.010 | | E(CDIH)=2167.341 E(NOE )=17062.641 E(PLAN)=244.628 | ------------------------------------------------------------------------------- --------------- cycle= 210 ------ stepsize= 0.0000 ----------------------- | Etotal =21939.830 grad(E)=52.138 E(BOND)=711.210 E(VDW )=1754.010 | | E(CDIH)=2167.341 E(NOE )=17062.641 E(PLAN)=244.628 | ------------------------------------------------------------------------------- --------------- cycle= 220 ------ stepsize= 0.0000 ----------------------- | Etotal =21939.830 grad(E)=52.138 E(BOND)=711.210 E(VDW )=1754.010 | | E(CDIH)=2167.341 E(NOE )=17062.641 E(PLAN)=244.628 | ------------------------------------------------------------------------------- --------------- cycle= 230 ------ stepsize= 0.0000 ----------------------- | Etotal =21939.830 grad(E)=52.138 E(BOND)=711.210 E(VDW )=1754.010 | | E(CDIH)=2167.341 E(NOE )=17062.641 E(PLAN)=244.628 | ------------------------------------------------------------------------------- --------------- cycle= 240 ------ stepsize= 0.0000 ----------------------- | Etotal =21939.830 grad(E)=52.138 E(BOND)=711.210 E(VDW )=1754.010 | | E(CDIH)=2167.341 E(NOE )=17062.641 E(PLAN)=244.628 | ------------------------------------------------------------------------------- --------------- cycle= 250 ------ stepsize= 0.0000 ----------------------- | Etotal =21939.830 grad(E)=52.138 E(BOND)=711.210 E(VDW )=1754.010 | | E(CDIH)=2167.341 E(NOE )=17062.641 E(PLAN)=244.628 | ------------------------------------------------------------------------------- --------------- cycle= 260 ------ stepsize= 0.0000 ----------------------- | Etotal =21939.830 grad(E)=52.138 E(BOND)=711.210 E(VDW )=1754.010 | | E(CDIH)=2167.341 E(NOE )=17062.641 E(PLAN)=244.628 | ------------------------------------------------------------------------------- --------------- cycle= 270 ------ stepsize= 0.0000 ----------------------- | Etotal =21939.830 grad(E)=52.138 E(BOND)=711.210 E(VDW )=1754.010 | | E(CDIH)=2167.341 E(NOE )=17062.641 E(PLAN)=244.628 | ------------------------------------------------------------------------------- --------------- cycle= 280 ------ stepsize= 0.0000 ----------------------- | Etotal =21939.830 grad(E)=52.138 E(BOND)=711.210 E(VDW )=1754.010 | | E(CDIH)=2167.341 E(NOE )=17062.641 E(PLAN)=244.628 | ------------------------------------------------------------------------------- --------------- cycle= 290 ------ stepsize= 0.0000 ----------------------- | Etotal =21939.830 grad(E)=52.138 E(BOND)=711.210 E(VDW )=1754.010 | | E(CDIH)=2167.341 E(NOE )=17062.641 E(PLAN)=244.628 | ------------------------------------------------------------------------------- --------------- cycle= 300 ------ stepsize= 0.0000 ----------------------- | Etotal =21939.830 grad(E)=52.138 E(BOND)=711.210 E(VDW )=1754.010 | | E(CDIH)=2167.341 E(NOE )=17062.641 E(PLAN)=244.628 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> ! Include angles. X-PLOR> X-PLOR> flags include angl end X-PLOR> minimize powell drop=10 nstep=300 nprint=10 end POWELL: number of degrees of freedom= 2031 CODANG: angle type-based parameters retrieved NBONDS: found 15324 intra-atom interactions NBONDS: found 15251 intra-atom interactions --------------- cycle= 10 ------ stepsize= 0.0001 ----------------------- | Etotal =123086.052 grad(E)=346.540 E(BOND)=14282.790 E(ANGL)=79640.101 | | E(VDW )=3262.809 E(CDIH)=3496.107 E(NOE )=21868.991 E(PLAN)=535.255 | ------------------------------------------------------------------------------- NBONDS: found 15137 intra-atom interactions NBONDS: found 15122 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0001 ----------------------- | Etotal =85328.679 grad(E)=206.464 E(BOND)=5594.351 E(ANGL)=44031.720 | | E(VDW )=4168.477 E(CDIH)=3485.985 E(NOE )=27475.195 E(PLAN)=572.951 | ------------------------------------------------------------------------------- NBONDS: found 15078 intra-atom interactions --------------- cycle= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =71907.708 grad(E)=135.500 E(BOND)=3955.950 E(ANGL)=31646.817 | | E(VDW )=3721.223 E(CDIH)=3491.499 E(NOE )=28459.130 E(PLAN)=633.088 | ------------------------------------------------------------------------------- NBONDS: found 15053 intra-atom interactions NBONDS: found 15011 intra-atom interactions NBONDS: found 14966 intra-atom interactions --------------- cycle= 40 ------ stepsize= 0.0001 ----------------------- | Etotal =62993.592 grad(E)=98.051 E(BOND)=3012.929 E(ANGL)=24767.071 | | E(VDW )=3282.713 E(CDIH)=3303.619 E(NOE )=27994.039 E(PLAN)=633.220 | ------------------------------------------------------------------------------- NBONDS: found 14927 intra-atom interactions --------------- cycle= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =57108.987 grad(E)=110.923 E(BOND)=2665.114 E(ANGL)=21357.338 | | E(VDW )=3066.013 E(CDIH)=3444.930 E(NOE )=25964.023 E(PLAN)=611.568 | ------------------------------------------------------------------------------- NBONDS: found 14863 intra-atom interactions NBONDS: found 14756 intra-atom interactions --------------- cycle= 60 ------ stepsize= 0.0001 ----------------------- | Etotal =53272.058 grad(E)=81.774 E(BOND)=2241.298 E(ANGL)=19481.546 | | E(VDW )=2882.073 E(CDIH)=3470.512 E(NOE )=24618.932 E(PLAN)=577.697 | ------------------------------------------------------------------------------- NBONDS: found 14709 intra-atom interactions --------------- cycle= 70 ------ stepsize= 0.0001 ----------------------- | Etotal =50588.408 grad(E)=52.703 E(BOND)=2062.946 E(ANGL)=18331.773 | | E(VDW )=2755.137 E(CDIH)=3486.743 E(NOE )=23395.863 E(PLAN)=555.946 | ------------------------------------------------------------------------------- NBONDS: found 14656 intra-atom interactions NBONDS: found 14631 intra-atom interactions --------------- cycle= 80 ------ stepsize= 0.0001 ----------------------- | Etotal =47760.171 grad(E)=73.686 E(BOND)=2003.316 E(ANGL)=17287.093 | | E(VDW )=2492.810 E(CDIH)=3398.476 E(NOE )=22060.862 E(PLAN)=517.615 | ------------------------------------------------------------------------------- NBONDS: found 14566 intra-atom interactions NBONDS: found 14463 intra-atom interactions --------------- cycle= 90 ------ stepsize= 0.0001 ----------------------- | Etotal =44856.080 grad(E)=53.306 E(BOND)=1870.203 E(ANGL)=15203.947 | | E(VDW )=2360.999 E(CDIH)=3360.631 E(NOE )=21554.211 E(PLAN)=506.089 | ------------------------------------------------------------------------------- NBONDS: found 14429 intra-atom interactions --------------- cycle= 100 ------ stepsize= 0.0001 ----------------------- | Etotal =42570.514 grad(E)=58.961 E(BOND)=1686.372 E(ANGL)=14032.669 | | E(VDW )=2253.152 E(CDIH)=3248.301 E(NOE )=20865.565 E(PLAN)=484.455 | ------------------------------------------------------------------------------- NBONDS: found 14419 intra-atom interactions --------------- cycle= 110 ------ stepsize= 0.0001 ----------------------- | Etotal =41130.300 grad(E)=50.679 E(BOND)=1580.537 E(ANGL)=13315.965 | | E(VDW )=2156.262 E(CDIH)=3191.482 E(NOE )=20407.294 E(PLAN)=478.760 | ------------------------------------------------------------------------------- NBONDS: found 14350 intra-atom interactions --------------- cycle= 120 ------ stepsize= 0.0001 ----------------------- | Etotal =39860.264 grad(E)=42.749 E(BOND)=1413.748 E(ANGL)=12724.350 | | E(VDW )=2136.179 E(CDIH)=3157.144 E(NOE )=19968.055 E(PLAN)=460.788 | ------------------------------------------------------------------------------- NBONDS: found 14295 intra-atom interactions --------------- cycle= 130 ------ stepsize= 0.0001 ----------------------- | Etotal =38941.507 grad(E)=43.228 E(BOND)=1438.200 E(ANGL)=12296.312 | | E(VDW )=1950.362 E(CDIH)=3207.970 E(NOE )=19590.904 E(PLAN)=457.759 | ------------------------------------------------------------------------------- NBONDS: found 14219 intra-atom interactions --------------- cycle= 140 ------ stepsize= 0.0001 ----------------------- | Etotal =38137.688 grad(E)=36.751 E(BOND)=1296.508 E(ANGL)=12001.375 | | E(VDW )=1693.185 E(CDIH)=3264.034 E(NOE )=19416.585 E(PLAN)=466.001 | ------------------------------------------------------------------------------- NBONDS: found 14115 intra-atom interactions --------------- cycle= 150 ------ stepsize= 0.0001 ----------------------- | Etotal =37497.108 grad(E)=32.446 E(BOND)=1245.447 E(ANGL)=11932.118 | | E(VDW )=1602.154 E(CDIH)=3224.265 E(NOE )=19029.145 E(PLAN)=463.978 | ------------------------------------------------------------------------------- NBONDS: found 14061 intra-atom interactions --------------- cycle= 160 ------ stepsize= 0.0001 ----------------------- | Etotal =36850.193 grad(E)=33.512 E(BOND)=1281.662 E(ANGL)=11895.477 | | E(VDW )=1650.513 E(CDIH)=3167.223 E(NOE )=18390.039 E(PLAN)=465.279 | ------------------------------------------------------------------------------- NBONDS: found 14035 intra-atom interactions --------------- cycle= 170 ------ stepsize= 0.0001 ----------------------- | Etotal =36217.051 grad(E)=28.115 E(BOND)=1248.567 E(ANGL)=11669.579 | | E(VDW )=1668.595 E(CDIH)=3129.897 E(NOE )=18045.892 E(PLAN)=454.521 | ------------------------------------------------------------------------------- NBONDS: found 14004 intra-atom interactions --------------- cycle= 180 ------ stepsize= 0.0001 ----------------------- | Etotal =35664.773 grad(E)=27.055 E(BOND)=1186.631 E(ANGL)=11536.774 | | E(VDW )=1583.308 E(CDIH)=3125.059 E(NOE )=17792.490 E(PLAN)=440.512 | ------------------------------------------------------------------------------- NBONDS: found 13979 intra-atom interactions --------------- cycle= 190 ------ stepsize= 0.0001 ----------------------- | Etotal =35193.288 grad(E)=30.261 E(BOND)=1178.310 E(ANGL)=11598.501 | | E(VDW )=1446.053 E(CDIH)=3095.825 E(NOE )=17423.857 E(PLAN)=450.743 | ------------------------------------------------------------------------------- NBONDS: found 13898 intra-atom interactions --------------- cycle= 200 ------ stepsize= 0.0001 ----------------------- | Etotal =34666.967 grad(E)=37.828 E(BOND)=1272.763 E(ANGL)=11183.758 | | E(VDW )=1450.375 E(CDIH)=3095.751 E(NOE )=17228.149 E(PLAN)=436.171 | ------------------------------------------------------------------------------- NBONDS: found 13816 intra-atom interactions --------------- cycle= 210 ------ stepsize= 0.0001 ----------------------- | Etotal =33514.864 grad(E)=43.303 E(BOND)=1317.353 E(ANGL)=10257.110 | | E(VDW )=1453.152 E(CDIH)=3065.191 E(NOE )=16999.004 E(PLAN)=423.053 | ------------------------------------------------------------------------------- NBONDS: found 13760 intra-atom interactions --------------- cycle= 220 ------ stepsize= 0.0001 ----------------------- | Etotal =32551.663 grad(E)=30.376 E(BOND)=1265.320 E(ANGL)=9924.092 | | E(VDW )=1399.151 E(CDIH)=3013.890 E(NOE )=16539.788 E(PLAN)=409.421 | ------------------------------------------------------------------------------- NBONDS: found 13748 intra-atom interactions --------------- cycle= 230 ------ stepsize= 0.0001 ----------------------- | Etotal =31867.722 grad(E)=30.624 E(BOND)=1194.683 E(ANGL)=9753.719 | | E(VDW )=1369.265 E(CDIH)=3009.903 E(NOE )=16156.319 E(PLAN)=383.833 | ------------------------------------------------------------------------------- NBONDS: found 13690 intra-atom interactions --------------- cycle= 240 ------ stepsize= 0.0001 ----------------------- | Etotal =31191.780 grad(E)=31.613 E(BOND)=1167.920 E(ANGL)=9724.910 | | E(VDW )=1322.460 E(CDIH)=3021.178 E(NOE )=15601.679 E(PLAN)=353.633 | ------------------------------------------------------------------------------- NBONDS: found 13613 intra-atom interactions --------------- cycle= 250 ------ stepsize= 0.0001 ----------------------- | Etotal =30428.440 grad(E)=32.609 E(BOND)=1118.820 E(ANGL)=9508.775 | | E(VDW )=1220.793 E(CDIH)=3005.132 E(NOE )=15250.311 E(PLAN)=324.610 | ------------------------------------------------------------------------------- NBONDS: found 13572 intra-atom interactions --------------- cycle= 260 ------ stepsize= 0.0001 ----------------------- | Etotal =29700.917 grad(E)=30.997 E(BOND)=1106.542 E(ANGL)=9190.575 | | E(VDW )=1126.442 E(CDIH)=2958.787 E(NOE )=15000.490 E(PLAN)=318.080 | ------------------------------------------------------------------------------- NBONDS: found 13524 intra-atom interactions --------------- cycle= 270 ------ stepsize= 0.0001 ----------------------- | Etotal =29228.433 grad(E)=25.960 E(BOND)=1061.235 E(ANGL)=9062.021 | | E(VDW )=1078.274 E(CDIH)=2943.018 E(NOE )=14763.058 E(PLAN)=320.828 | ------------------------------------------------------------------------------- NBONDS: found 13513 intra-atom interactions --------------- cycle= 280 ------ stepsize= 0.0001 ----------------------- | Etotal =28711.167 grad(E)=25.523 E(BOND)=1033.241 E(ANGL)=8907.506 | | E(VDW )=1048.109 E(CDIH)=2926.431 E(NOE )=14466.749 E(PLAN)=329.131 | ------------------------------------------------------------------------------- NBONDS: found 13470 intra-atom interactions --------------- cycle= 290 ------ stepsize= 0.0001 ----------------------- | Etotal =28359.525 grad(E)=21.181 E(BOND)=1000.390 E(ANGL)=8795.320 | | E(VDW )=1001.007 E(CDIH)=2858.331 E(NOE )=14362.592 E(PLAN)=341.885 | ------------------------------------------------------------------------------- --------------- cycle= 300 ------ stepsize= 0.0001 ----------------------- | Etotal =28111.534 grad(E)=20.504 E(BOND)=1042.163 E(ANGL)=8666.448 | | E(VDW )=954.753 E(CDIH)=2818.033 E(NOE )=14280.559 E(PLAN)=349.577 | ------------------------------------------------------------------------------- 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= 458288983. ASSVEL: maxwell distribution CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00001 velocity [A/ps] : 0.15035 0.08673 -0.14264 ang. mom. [amu A/ps] : -46391.74187 5881.49675 41883.69045 kin. ener. [Kcal/mol] : 4.08338 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 13423 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=35150.129 E(kin)=5974.726 temperature=2960.728 | | Etotal =29175.403 grad(E)=88.823 E(BOND)=104.216 E(ANGL)=866.645 | | E(DIHE)=0.000 E(IMPR)=9801.620 E(VDW )=954.753 E(CDIH)=2818.033 | | E(NOE )=14280.559 E(PLAN)=349.577 | ------------------------------------------------------------------------------- NBONDS: found 13428 intra-atom interactions NBONDS: found 13416 intra-atom interactions NBONDS: found 13460 intra-atom interactions NBONDS: found 13425 intra-atom interactions NBONDS: found 13424 intra-atom interactions NBONDS: found 13359 intra-atom interactions NBONDS: found 13288 intra-atom interactions NBONDS: found 13231 intra-atom interactions NBONDS: found 13174 intra-atom interactions NBONDS: found 13142 intra-atom interactions NBONDS: found 13134 intra-atom interactions NBONDS: found 13105 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=31732.842 E(kin)=6700.306 temperature=3320.283 | | Etotal =25032.536 grad(E)=70.922 E(BOND)=2881.403 E(ANGL)=4742.507 | | E(DIHE)=0.000 E(IMPR)=4815.767 E(VDW )=638.360 E(CDIH)=2132.757 | | E(NOE )=9588.020 E(PLAN)=233.721 | ------------------------------------------------------------------------------- NBONDS: found 13113 intra-atom interactions NBONDS: found 13092 intra-atom interactions NBONDS: found 13039 intra-atom interactions NBONDS: found 12987 intra-atom interactions NBONDS: found 12957 intra-atom interactions NBONDS: found 12918 intra-atom interactions NBONDS: found 12837 intra-atom interactions NBONDS: found 12777 intra-atom interactions NBONDS: found 12745 intra-atom interactions NBONDS: found 12737 intra-atom interactions NBONDS: found 12656 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=30219.543 E(kin)=6156.262 temperature=3050.686 | | Etotal =24063.281 grad(E)=68.908 E(BOND)=3076.897 E(ANGL)=4397.491 | | E(DIHE)=0.000 E(IMPR)=4512.439 E(VDW )=555.089 E(CDIH)=1900.252 | | E(NOE )=9485.688 E(PLAN)=135.424 | ------------------------------------------------------------------------------- NBONDS: found 12709 intra-atom interactions NBONDS: found 12781 intra-atom interactions NBONDS: found 12822 intra-atom interactions NBONDS: found 12799 intra-atom interactions NBONDS: found 12828 intra-atom interactions NBONDS: found 12878 intra-atom interactions NBONDS: found 12859 intra-atom interactions NBONDS: found 12848 intra-atom interactions NBONDS: found 12860 intra-atom interactions NBONDS: found 12891 intra-atom interactions NBONDS: found 12942 intra-atom interactions NBONDS: found 13033 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=28553.892 E(kin)=6407.182 temperature=3175.028 | | Etotal =22146.710 grad(E)=67.462 E(BOND)=2842.346 E(ANGL)=4832.271 | | E(DIHE)=0.000 E(IMPR)=3883.828 E(VDW )=714.567 E(CDIH)=1933.992 | | E(NOE )=7806.780 E(PLAN)=132.928 | ------------------------------------------------------------------------------- NBONDS: found 13046 intra-atom interactions NBONDS: found 13016 intra-atom interactions NBONDS: found 13018 intra-atom interactions NBONDS: found 12989 intra-atom interactions NBONDS: found 12997 intra-atom interactions NBONDS: found 13005 intra-atom interactions NBONDS: found 12993 intra-atom interactions NBONDS: found 12990 intra-atom interactions NBONDS: found 12960 intra-atom interactions NBONDS: found 12903 intra-atom interactions NBONDS: found 12878 intra-atom interactions NBONDS: found 12822 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=27473.415 E(kin)=6550.844 temperature=3246.218 | | Etotal =20922.571 grad(E)=63.952 E(BOND)=2375.520 E(ANGL)=4755.405 | | E(DIHE)=0.000 E(IMPR)=3658.095 E(VDW )=662.743 E(CDIH)=1887.111 | | E(NOE )=7471.530 E(PLAN)=112.168 | ------------------------------------------------------------------------------- NBONDS: found 12750 intra-atom interactions NBONDS: found 12674 intra-atom interactions NBONDS: found 12611 intra-atom interactions NBONDS: found 12562 intra-atom interactions NBONDS: found 12564 intra-atom interactions NBONDS: found 12499 intra-atom interactions NBONDS: found 12480 intra-atom interactions NBONDS: found 12448 intra-atom interactions NBONDS: found 12415 intra-atom interactions NBONDS: found 12379 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=26291.590 E(kin)=6164.197 temperature=3054.619 | | Etotal =20127.393 grad(E)=68.864 E(BOND)=2751.759 E(ANGL)=4620.673 | | E(DIHE)=0.000 E(IMPR)=3419.010 E(VDW )=521.494 E(CDIH)=1447.835 | | E(NOE )=7174.943 E(PLAN)=191.679 | ------------------------------------------------------------------------------- NBONDS: found 12395 intra-atom interactions NBONDS: found 12413 intra-atom interactions NBONDS: found 12480 intra-atom interactions NBONDS: found 12505 intra-atom interactions NBONDS: found 12533 intra-atom interactions NBONDS: found 12634 intra-atom interactions NBONDS: found 12654 intra-atom interactions NBONDS: found 12672 intra-atom interactions NBONDS: found 12719 intra-atom interactions NBONDS: found 12705 intra-atom interactions NBONDS: found 12752 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=25683.288 E(kin)=6179.286 temperature=3062.096 | | Etotal =19504.002 grad(E)=67.010 E(BOND)=2789.609 E(ANGL)=4496.244 | | E(DIHE)=0.000 E(IMPR)=3304.830 E(VDW )=570.168 E(CDIH)=1365.427 | | E(NOE )=6877.590 E(PLAN)=100.133 | ------------------------------------------------------------------------------- NBONDS: found 12802 intra-atom interactions NBONDS: found 12761 intra-atom interactions NBONDS: found 12760 intra-atom interactions NBONDS: found 12775 intra-atom interactions NBONDS: found 12786 intra-atom interactions NBONDS: found 12793 intra-atom interactions NBONDS: found 12764 intra-atom interactions NBONDS: found 12791 intra-atom interactions NBONDS: found 12819 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=25182.382 E(kin)=6344.243 temperature=3143.839 | | Etotal =18838.139 grad(E)=65.406 E(BOND)=2489.431 E(ANGL)=4111.270 | | E(DIHE)=0.000 E(IMPR)=3449.475 E(VDW )=512.556 E(CDIH)=1269.429 | | E(NOE )=6884.492 E(PLAN)=121.486 | ------------------------------------------------------------------------------- NBONDS: found 12786 intra-atom interactions NBONDS: found 12847 intra-atom interactions NBONDS: found 12851 intra-atom interactions NBONDS: found 12843 intra-atom interactions NBONDS: found 12848 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 12844 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=34902.551 E(kin)=6292.665 temperature=3118.280 | | Etotal =28609.885 grad(E)=124.048 E(BOND)=4587.676 E(ANGL)=8865.029 | | E(DIHE)=0.000 E(IMPR)=6721.204 E(VDW )=552.805 E(CDIH)=1272.964 | | E(NOE )=6501.035 E(PLAN)=109.171 | ------------------------------------------------------------------------------- NBONDS: found 12897 intra-atom interactions NBONDS: found 12900 intra-atom interactions NBONDS: found 12900 intra-atom interactions NBONDS: found 12874 intra-atom interactions NBONDS: found 12866 intra-atom interactions NBONDS: found 12872 intra-atom interactions NBONDS: found 12928 intra-atom interactions NBONDS: found 12920 intra-atom interactions NBONDS: found 12955 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=30113.674 E(kin)=6551.178 temperature=3246.384 | | Etotal =23562.495 grad(E)=93.350 E(BOND)=2793.162 E(ANGL)=5459.696 | | E(DIHE)=0.000 E(IMPR)=5285.377 E(VDW )=685.927 E(CDIH)=1564.883 | | E(NOE )=7616.144 E(PLAN)=157.306 | ------------------------------------------------------------------------------- NBONDS: found 12972 intra-atom interactions NBONDS: found 12959 intra-atom interactions NBONDS: found 12953 intra-atom interactions NBONDS: found 12936 intra-atom interactions NBONDS: found 12963 intra-atom interactions NBONDS: found 13017 intra-atom interactions NBONDS: found 13103 intra-atom interactions NBONDS: found 13081 intra-atom interactions NBONDS: found 13120 intra-atom interactions NBONDS: found 13081 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=28711.290 E(kin)=6286.000 temperature=3114.977 | | Etotal =22425.290 grad(E)=91.247 E(BOND)=2507.777 E(ANGL)=5141.952 | | E(DIHE)=0.000 E(IMPR)=4869.055 E(VDW )=455.098 E(CDIH)=1492.000 | | E(NOE )=7786.234 E(PLAN)=173.173 | ------------------------------------------------------------------------------- NBONDS: found 13111 intra-atom interactions NBONDS: found 13145 intra-atom interactions NBONDS: found 13207 intra-atom interactions NBONDS: found 13232 intra-atom interactions NBONDS: found 13307 intra-atom interactions NBONDS: found 13343 intra-atom interactions NBONDS: found 13367 intra-atom interactions NBONDS: found 13394 intra-atom interactions NBONDS: found 13495 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=28050.180 E(kin)=6030.121 temperature=2988.178 | | Etotal =22020.059 grad(E)=88.247 E(BOND)=2384.325 E(ANGL)=5105.617 | | E(DIHE)=0.000 E(IMPR)=5147.880 E(VDW )=747.209 E(CDIH)=1407.446 | | E(NOE )=7056.742 E(PLAN)=170.840 | ------------------------------------------------------------------------------- NBONDS: found 13501 intra-atom interactions NBONDS: found 13537 intra-atom interactions NBONDS: found 13583 intra-atom interactions NBONDS: found 13639 intra-atom interactions NBONDS: found 13707 intra-atom interactions NBONDS: found 13763 intra-atom interactions NBONDS: found 13807 intra-atom interactions NBONDS: found 13887 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=28351.126 E(kin)=5998.463 temperature=2972.490 | | Etotal =22352.663 grad(E)=90.585 E(BOND)=2539.629 E(ANGL)=5146.372 | | E(DIHE)=0.000 E(IMPR)=5063.906 E(VDW )=733.863 E(CDIH)=1425.880 | | E(NOE )=7301.816 E(PLAN)=141.197 | ------------------------------------------------------------------------------- NBONDS: found 13895 intra-atom interactions NBONDS: found 13883 intra-atom interactions NBONDS: found 13895 intra-atom interactions NBONDS: found 13862 intra-atom interactions NBONDS: found 13887 intra-atom interactions NBONDS: found 13887 intra-atom interactions NBONDS: found 13914 intra-atom interactions NBONDS: found 13879 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=28086.625 E(kin)=6108.742 temperature=3027.138 | | Etotal =21977.882 grad(E)=89.251 E(BOND)=2837.474 E(ANGL)=4772.068 | | E(DIHE)=0.000 E(IMPR)=5116.621 E(VDW )=697.617 E(CDIH)=1384.581 | | E(NOE )=7078.184 E(PLAN)=91.337 | ------------------------------------------------------------------------------- NBONDS: found 13867 intra-atom interactions NBONDS: found 13906 intra-atom interactions NBONDS: found 13887 intra-atom interactions NBONDS: found 13899 intra-atom interactions NBONDS: found 13903 intra-atom interactions NBONDS: found 13904 intra-atom interactions NBONDS: found 13880 intra-atom interactions NBONDS: found 13905 intra-atom interactions NBONDS: found 13871 intra-atom interactions NBONDS: found 13852 intra-atom interactions NBONDS: found 13836 intra-atom interactions NBONDS: found 13824 intra-atom interactions NBONDS: found 13813 intra-atom interactions NBONDS: found 13762 intra-atom interactions NBONDS: found 13699 intra-atom interactions NBONDS: found 13688 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=28424.480 E(kin)=6268.379 temperature=3106.245 | | Etotal =22156.101 grad(E)=94.802 E(BOND)=3198.559 E(ANGL)=4608.586 | | E(DIHE)=0.000 E(IMPR)=5108.546 E(VDW )=521.279 E(CDIH)=1247.233 | | E(NOE )=7312.701 E(PLAN)=159.196 | ------------------------------------------------------------------------------- NBONDS: found 13755 intra-atom interactions NBONDS: found 13771 intra-atom interactions NBONDS: found 13731 intra-atom interactions NBONDS: found 13766 intra-atom interactions NBONDS: found 13678 intra-atom interactions NBONDS: found 13676 intra-atom interactions NBONDS: found 13689 intra-atom interactions NBONDS: found 13674 intra-atom interactions NBONDS: found 13671 intra-atom interactions NBONDS: found 13637 intra-atom interactions NBONDS: found 13581 intra-atom interactions NBONDS: found 13595 intra-atom interactions NBONDS: found 13596 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=29119.818 E(kin)=6295.402 temperature=3119.636 | | Etotal =22824.415 grad(E)=100.464 E(BOND)=2923.693 E(ANGL)=5018.771 | | E(DIHE)=0.000 E(IMPR)=5299.842 E(VDW )=785.794 E(CDIH)=1357.256 | | E(NOE )=7275.477 E(PLAN)=163.583 | ------------------------------------------------------------------------------- NBONDS: found 13595 intra-atom interactions NBONDS: found 13619 intra-atom interactions NBONDS: found 13629 intra-atom interactions NBONDS: found 13591 intra-atom interactions NBONDS: found 13649 intra-atom interactions NBONDS: found 13650 intra-atom interactions NBONDS: found 13670 intra-atom interactions NBONDS: found 13698 intra-atom interactions NBONDS: found 13689 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 13708 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=36271.931 E(kin)=8290.811 temperature=4108.445 | | Etotal =27981.121 grad(E)=137.117 E(BOND)=2702.978 E(ANGL)=4986.539 | | E(DIHE)=0.000 E(IMPR)=11035.210 E(VDW )=399.463 E(CDIH)=1333.218 | | E(NOE )=7418.880 E(PLAN)=104.832 | ------------------------------------------------------------------------------- NBONDS: found 13697 intra-atom interactions NBONDS: found 13704 intra-atom interactions NBONDS: found 13693 intra-atom interactions NBONDS: found 13669 intra-atom interactions NBONDS: found 13735 intra-atom interactions NBONDS: found 13765 intra-atom interactions NBONDS: found 13779 intra-atom interactions NBONDS: found 13797 intra-atom interactions NBONDS: found 13829 intra-atom interactions NBONDS: found 13865 intra-atom interactions NBONDS: found 13910 intra-atom interactions NBONDS: found 13965 intra-atom interactions NBONDS: found 14011 intra-atom interactions NBONDS: found 14064 intra-atom interactions NBONDS: found 14168 intra-atom interactions NBONDS: found 14275 intra-atom interactions NBONDS: found 14346 intra-atom interactions NBONDS: found 14425 intra-atom interactions NBONDS: found 14469 intra-atom interactions NBONDS: found 14489 intra-atom interactions NBONDS: found 14485 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=39328.120 E(kin)=11483.675 temperature=5690.643 | | Etotal =27844.445 grad(E)=140.729 E(BOND)=7709.425 E(ANGL)=5841.068 | | E(DIHE)=0.000 E(IMPR)=4640.806 E(VDW )=484.744 E(CDIH)=1291.032 | | E(NOE )=7727.290 E(PLAN)=150.080 | ------------------------------------------------------------------------------- NBONDS: found 14497 intra-atom interactions NBONDS: found 14501 intra-atom interactions NBONDS: found 14507 intra-atom interactions NBONDS: found 14529 intra-atom interactions NBONDS: found 14534 intra-atom interactions NBONDS: found 14584 intra-atom interactions NBONDS: found 14598 intra-atom interactions NBONDS: found 14671 intra-atom interactions NBONDS: found 14683 intra-atom interactions NBONDS: found 14716 intra-atom interactions NBONDS: found 14755 intra-atom interactions NBONDS: found 14788 intra-atom interactions NBONDS: found 14798 intra-atom interactions NBONDS: found 14807 intra-atom interactions NBONDS: found 14835 intra-atom interactions NBONDS: found 14849 intra-atom interactions NBONDS: found 14861 intra-atom interactions NBONDS: found 14874 intra-atom interactions NBONDS: found 14892 intra-atom interactions NBONDS: found 14904 intra-atom interactions NBONDS: found 14896 intra-atom interactions NBONDS: found 14900 intra-atom interactions NBONDS: found 14914 intra-atom interactions NBONDS: found 14918 intra-atom interactions NBONDS: found 14943 intra-atom interactions NBONDS: found 14972 intra-atom interactions NBONDS: found 14997 intra-atom interactions NBONDS: found 15008 intra-atom interactions NBONDS: found 15040 intra-atom interactions NBONDS: found 15048 intra-atom interactions NBONDS: found 15049 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=34890.685 E(kin)=9740.749 temperature=4826.950 | | Etotal =25149.936 grad(E)=125.109 E(BOND)=3914.358 E(ANGL)=5863.459 | | E(DIHE)=0.000 E(IMPR)=4672.602 E(VDW )=525.310 E(CDIH)=1332.522 | | E(NOE )=8662.502 E(PLAN)=179.183 | ------------------------------------------------------------------------------- NBONDS: found 15087 intra-atom interactions NBONDS: found 15077 intra-atom interactions NBONDS: found 15092 intra-atom interactions NBONDS: found 15103 intra-atom interactions NBONDS: found 15099 intra-atom interactions NBONDS: found 15083 intra-atom interactions NBONDS: found 15081 intra-atom interactions NBONDS: found 15000 intra-atom interactions NBONDS: found 15031 intra-atom interactions NBONDS: found 15023 intra-atom interactions NBONDS: found 15012 intra-atom interactions NBONDS: found 15014 intra-atom interactions NBONDS: found 15013 intra-atom interactions NBONDS: found 15035 intra-atom interactions NBONDS: found 15075 intra-atom interactions NBONDS: found 15074 intra-atom interactions NBONDS: found 15104 intra-atom interactions NBONDS: found 15067 intra-atom interactions NBONDS: found 15105 intra-atom interactions NBONDS: found 15090 intra-atom interactions NBONDS: found 15101 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=26828.307 E(kin)=6122.726 temperature=3034.068 | | Etotal =20705.581 grad(E)=106.810 E(BOND)=3133.612 E(ANGL)=5588.786 | | E(DIHE)=0.000 E(IMPR)=2360.823 E(VDW )=522.189 E(CDIH)=1120.387 | | E(NOE )=7755.543 E(PLAN)=224.241 | ------------------------------------------------------------------------------- NBONDS: found 15111 intra-atom interactions NBONDS: found 15137 intra-atom interactions NBONDS: found 15149 intra-atom interactions NBONDS: found 15179 intra-atom interactions NBONDS: found 15240 intra-atom interactions NBONDS: found 15245 intra-atom interactions NBONDS: found 15338 intra-atom interactions NBONDS: found 15403 intra-atom interactions NBONDS: found 15441 intra-atom interactions NBONDS: found 15469 intra-atom interactions NBONDS: found 15478 intra-atom interactions NBONDS: found 15423 intra-atom interactions NBONDS: found 15403 intra-atom interactions NBONDS: found 15383 intra-atom interactions NBONDS: found 15379 intra-atom interactions NBONDS: found 15443 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=25417.453 E(kin)=6637.064 temperature=3288.944 | | Etotal =18780.389 grad(E)=101.678 E(BOND)=2810.612 E(ANGL)=5163.357 | | E(DIHE)=0.000 E(IMPR)=1992.034 E(VDW )=551.623 E(CDIH)=1049.656 | | E(NOE )=7051.441 E(PLAN)=161.667 | ------------------------------------------------------------------------------- NBONDS: found 15443 intra-atom interactions NBONDS: found 15493 intra-atom interactions NBONDS: found 15511 intra-atom interactions NBONDS: found 15522 intra-atom interactions NBONDS: found 15581 intra-atom interactions NBONDS: found 15631 intra-atom interactions NBONDS: found 15645 intra-atom interactions NBONDS: found 15665 intra-atom interactions NBONDS: found 15713 intra-atom interactions NBONDS: found 15745 intra-atom interactions NBONDS: found 15764 intra-atom interactions NBONDS: found 15825 intra-atom interactions NBONDS: found 15856 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=24968.706 E(kin)=5626.966 temperature=2788.398 | | Etotal =19341.740 grad(E)=101.239 E(BOND)=3166.670 E(ANGL)=5246.845 | | E(DIHE)=0.000 E(IMPR)=1897.934 E(VDW )=575.931 E(CDIH)=1207.161 | | E(NOE )=7122.108 E(PLAN)=125.091 | ------------------------------------------------------------------------------- NBONDS: found 15833 intra-atom interactions NBONDS: found 15859 intra-atom interactions NBONDS: found 15891 intra-atom interactions NBONDS: found 15889 intra-atom interactions NBONDS: found 15942 intra-atom interactions NBONDS: found 15979 intra-atom interactions NBONDS: found 16017 intra-atom interactions NBONDS: found 16068 intra-atom interactions NBONDS: found 16082 intra-atom interactions NBONDS: found 16056 intra-atom interactions NBONDS: found 16085 intra-atom interactions NBONDS: found 16120 intra-atom interactions NBONDS: found 16149 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=24786.323 E(kin)=5863.911 temperature=2905.814 | | Etotal =18922.412 grad(E)=103.647 E(BOND)=2825.930 E(ANGL)=4847.994 | | E(DIHE)=0.000 E(IMPR)=1923.245 E(VDW )=586.987 E(CDIH)=1393.832 | | E(NOE )=7152.289 E(PLAN)=192.136 | ------------------------------------------------------------------------------- NBONDS: found 16196 intra-atom interactions NBONDS: found 16215 intra-atom interactions NBONDS: found 16245 intra-atom interactions NBONDS: found 16318 intra-atom interactions NBONDS: found 16417 intra-atom interactions NBONDS: found 16490 intra-atom interactions NBONDS: found 16548 intra-atom interactions NBONDS: found 16558 intra-atom interactions NBONDS: found 16662 intra-atom interactions NBONDS: found 16700 intra-atom interactions NBONDS: found 16698 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=24834.298 E(kin)=5854.720 temperature=2901.259 | | Etotal =18979.578 grad(E)=95.714 E(BOND)=2636.411 E(ANGL)=5149.906 | | E(DIHE)=0.000 E(IMPR)=2059.051 E(VDW )=623.957 E(CDIH)=1257.773 | | E(NOE )=7069.887 E(PLAN)=182.594 | ------------------------------------------------------------------------------- NBONDS: found 16767 intra-atom interactions NBONDS: found 16831 intra-atom interactions NBONDS: found 16845 intra-atom interactions NBONDS: found 16856 intra-atom interactions NBONDS: found 16900 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 15584 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=33905.551 E(kin)=6160.303 temperature=3052.689 | | Etotal =27745.248 grad(E)=191.385 E(BOND)=5517.373 E(ANGL)=9482.537 | | E(DIHE)=0.000 E(IMPR)=4372.364 E(VDW )=135.405 E(CDIH)=1340.915 | | E(NOE )=6719.839 E(PLAN)=176.816 | ------------------------------------------------------------------------------- NBONDS: found 15587 intra-atom interactions NBONDS: found 15553 intra-atom interactions NBONDS: found 15581 intra-atom interactions NBONDS: found 15547 intra-atom interactions NBONDS: found 15567 intra-atom interactions NBONDS: found 15579 intra-atom interactions NBONDS: found 15561 intra-atom interactions NBONDS: found 15643 intra-atom interactions NBONDS: found 15692 intra-atom interactions NBONDS: found 15739 intra-atom interactions NBONDS: found 15732 intra-atom interactions NBONDS: found 15826 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=29249.124 E(kin)=6488.912 temperature=3215.528 | | Etotal =22760.213 grad(E)=141.715 E(BOND)=3206.736 E(ANGL)=6712.096 | | E(DIHE)=0.000 E(IMPR)=2686.446 E(VDW )=135.859 E(CDIH)=1318.285 | | E(NOE )=8440.434 E(PLAN)=260.358 | ------------------------------------------------------------------------------- NBONDS: found 15852 intra-atom interactions NBONDS: found 15864 intra-atom interactions NBONDS: found 15880 intra-atom interactions NBONDS: found 15910 intra-atom interactions NBONDS: found 15948 intra-atom interactions NBONDS: found 15989 intra-atom interactions NBONDS: found 16040 intra-atom interactions NBONDS: found 16074 intra-atom interactions NBONDS: found 16065 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=28417.155 E(kin)=6186.009 temperature=3065.427 | | Etotal =22231.146 grad(E)=129.000 E(BOND)=2588.201 E(ANGL)=6934.276 | | E(DIHE)=0.000 E(IMPR)=2469.745 E(VDW )=139.082 E(CDIH)=1331.603 | | E(NOE )=8508.675 E(PLAN)=259.565 | ------------------------------------------------------------------------------- NBONDS: found 16107 intra-atom interactions NBONDS: found 16118 intra-atom interactions NBONDS: found 16161 intra-atom interactions NBONDS: found 16232 intra-atom interactions NBONDS: found 16219 intra-atom interactions NBONDS: found 16225 intra-atom interactions NBONDS: found 16219 intra-atom interactions NBONDS: found 16135 intra-atom interactions NBONDS: found 16151 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=28257.093 E(kin)=6192.879 temperature=3068.831 | | Etotal =22064.215 grad(E)=132.245 E(BOND)=2880.421 E(ANGL)=6757.112 | | E(DIHE)=0.000 E(IMPR)=2352.109 E(VDW )=140.972 E(CDIH)=1396.871 | | E(NOE )=8326.538 E(PLAN)=210.192 | ------------------------------------------------------------------------------- NBONDS: found 16102 intra-atom interactions NBONDS: found 16125 intra-atom interactions NBONDS: found 16146 intra-atom interactions NBONDS: found 16176 intra-atom interactions NBONDS: found 16161 intra-atom interactions NBONDS: found 16207 intra-atom interactions NBONDS: found 16279 intra-atom interactions NBONDS: found 16274 intra-atom interactions NBONDS: found 16301 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=28088.773 E(kin)=5909.606 temperature=2928.458 | | Etotal =22179.167 grad(E)=132.873 E(BOND)=2857.975 E(ANGL)=6636.882 | | E(DIHE)=0.000 E(IMPR)=2390.379 E(VDW )=148.989 E(CDIH)=1392.128 | | E(NOE )=8558.505 E(PLAN)=194.309 | ------------------------------------------------------------------------------- NBONDS: found 16274 intra-atom interactions NBONDS: found 16315 intra-atom interactions NBONDS: found 16326 intra-atom interactions NBONDS: found 16395 intra-atom interactions NBONDS: found 16480 intra-atom interactions NBONDS: found 16559 intra-atom interactions NBONDS: found 16604 intra-atom interactions NBONDS: found 16722 intra-atom interactions NBONDS: found 16829 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=28104.132 E(kin)=6460.244 temperature=3201.322 | | Etotal =21643.888 grad(E)=130.111 E(BOND)=2831.781 E(ANGL)=6357.705 | | E(DIHE)=0.000 E(IMPR)=2102.998 E(VDW )=158.244 E(CDIH)=1446.640 | | E(NOE )=8574.360 E(PLAN)=172.160 | ------------------------------------------------------------------------------- NBONDS: found 16911 intra-atom interactions NBONDS: found 16949 intra-atom interactions NBONDS: found 16999 intra-atom interactions NBONDS: found 16973 intra-atom interactions NBONDS: found 16972 intra-atom interactions NBONDS: found 17058 intra-atom interactions NBONDS: found 17092 intra-atom interactions NBONDS: found 17125 intra-atom interactions NBONDS: found 17131 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=27672.907 E(kin)=6331.044 temperature=3137.298 | | Etotal =21341.863 grad(E)=127.990 E(BOND)=2556.644 E(ANGL)=6182.686 | | E(DIHE)=0.000 E(IMPR)=2015.882 E(VDW )=168.055 E(CDIH)=1275.884 | | E(NOE )=8942.087 E(PLAN)=200.625 | ------------------------------------------------------------------------------- NBONDS: found 17137 intra-atom interactions NBONDS: found 17093 intra-atom interactions NBONDS: found 17098 intra-atom interactions NBONDS: found 17081 intra-atom interactions NBONDS: found 17173 intra-atom interactions NBONDS: found 17228 intra-atom interactions NBONDS: found 17283 intra-atom interactions NBONDS: found 17363 intra-atom interactions NBONDS: found 17413 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=27713.605 E(kin)=5940.395 temperature=2943.715 | | Etotal =21773.210 grad(E)=136.332 E(BOND)=3110.760 E(ANGL)=5854.248 | | E(DIHE)=0.000 E(IMPR)=1969.388 E(VDW )=176.425 E(CDIH)=1358.697 | | E(NOE )=9069.185 E(PLAN)=234.506 | ------------------------------------------------------------------------------- NBONDS: found 17454 intra-atom interactions NBONDS: found 17487 intra-atom interactions NBONDS: found 17623 intra-atom interactions NBONDS: found 17690 intra-atom interactions NBONDS: found 17831 intra-atom interactions NBONDS: found 17958 intra-atom interactions NBONDS: found 18028 intra-atom interactions NBONDS: found 18119 intra-atom interactions --------------- step= 800 at 1.60000 ps -------------------------------- | E(kin)+E(total)=27445.046 E(kin)=6225.360 temperature=3084.927 | | Etotal =21219.686 grad(E)=129.412 E(BOND)=2517.821 E(ANGL)=6091.855 | | E(DIHE)=0.000 E(IMPR)=1505.095 E(VDW )=186.158 E(CDIH)=1406.570 | | E(NOE )=9226.150 E(PLAN)=286.037 | ------------------------------------------------------------------------------- NBONDS: found 18124 intra-atom interactions NBONDS: found 18151 intra-atom interactions NBONDS: found 18160 intra-atom interactions NBONDS: found 18207 intra-atom interactions NBONDS: found 18332 intra-atom interactions NBONDS: found 18496 intra-atom interactions NBONDS: found 18554 intra-atom interactions NBONDS: found 18627 intra-atom interactions NBONDS: found 18701 intra-atom interactions --------------- step= 900 at 1.80000 ps -------------------------------- | E(kin)+E(total)=27140.302 E(kin)=6297.872 temperature=3120.860 | | Etotal =20842.430 grad(E)=130.441 E(BOND)=2975.698 E(ANGL)=6138.723 | | E(DIHE)=0.000 E(IMPR)=1378.313 E(VDW )=192.839 E(CDIH)=1458.440 | | E(NOE )=8429.170 E(PLAN)=269.247 | ------------------------------------------------------------------------------- NBONDS: found 18764 intra-atom interactions NBONDS: found 18917 intra-atom interactions NBONDS: found 18947 intra-atom interactions NBONDS: found 18943 intra-atom interactions NBONDS: found 18940 intra-atom interactions NBONDS: found 18895 intra-atom interactions NBONDS: found 18850 intra-atom interactions NBONDS: found 18854 intra-atom interactions NBONDS: found 18849 intra-atom interactions NBONDS: found 18838 intra-atom interactions --------------- step= 1000 at 2.00000 ps -------------------------------- | E(kin)+E(total)=26875.196 E(kin)=6051.395 temperature=2998.720 | | Etotal =20823.801 grad(E)=131.404 E(BOND)=2661.843 E(ANGL)=5946.397 | | E(DIHE)=0.000 E(IMPR)=1208.157 E(VDW )=194.138 E(CDIH)=1528.618 | | E(NOE )=9025.067 E(PLAN)=259.581 | ------------------------------------------------------------------------------- NBONDS: found 18930 intra-atom interactions NBONDS: found 18961 intra-atom interactions NBONDS: found 19056 intra-atom interactions NBONDS: found 19119 intra-atom interactions NBONDS: found 19174 intra-atom interactions NBONDS: found 19188 intra-atom interactions NBONDS: found 19300 intra-atom interactions NBONDS: found 19422 intra-atom interactions NBONDS: found 19498 intra-atom interactions --------------- step= 1100 at 2.20000 ps -------------------------------- | E(kin)+E(total)=26872.242 E(kin)=5824.840 temperature=2886.453 | | Etotal =21047.402 grad(E)=132.833 E(BOND)=2847.660 E(ANGL)=6022.854 | | E(DIHE)=0.000 E(IMPR)=1456.304 E(VDW )=205.140 E(CDIH)=1799.471 | | E(NOE )=8481.765 E(PLAN)=234.210 | ------------------------------------------------------------------------------- NBONDS: found 19577 intra-atom interactions NBONDS: found 19711 intra-atom interactions NBONDS: found 19776 intra-atom interactions NBONDS: found 19837 intra-atom interactions NBONDS: found 19942 intra-atom interactions NBONDS: found 20139 intra-atom interactions NBONDS: found 20199 intra-atom interactions NBONDS: found 20217 intra-atom interactions --------------- step= 1200 at 2.40000 ps -------------------------------- | E(kin)+E(total)=26897.669 E(kin)=6216.109 temperature=3080.343 | | Etotal =20681.560 grad(E)=130.928 E(BOND)=2542.863 E(ANGL)=5839.085 | | E(DIHE)=0.000 E(IMPR)=1815.783 E(VDW )=221.307 E(CDIH)=1762.675 | | E(NOE )=8322.229 E(PLAN)=177.618 | ------------------------------------------------------------------------------- NBONDS: found 20329 intra-atom interactions NBONDS: found 20359 intra-atom interactions NBONDS: found 20418 intra-atom interactions NBONDS: found 20418 intra-atom interactions NBONDS: found 20508 intra-atom interactions NBONDS: found 20541 intra-atom interactions NBONDS: found 20588 intra-atom interactions NBONDS: found 20558 intra-atom interactions NBONDS: found 20640 intra-atom interactions --------------- step= 1300 at 2.60000 ps -------------------------------- | E(kin)+E(total)=27052.831 E(kin)=6020.310 temperature=2983.316 | | Etotal =21032.521 grad(E)=126.667 E(BOND)=2694.779 E(ANGL)=6357.512 | | E(DIHE)=0.000 E(IMPR)=1543.178 E(VDW )=228.586 E(CDIH)=1518.757 | | E(NOE )=8508.762 E(PLAN)=180.947 | ------------------------------------------------------------------------------- NBONDS: found 20661 intra-atom interactions NBONDS: found 20763 intra-atom interactions NBONDS: found 20769 intra-atom interactions NBONDS: found 20816 intra-atom interactions NBONDS: found 20811 intra-atom interactions NBONDS: found 20781 intra-atom interactions NBONDS: found 20767 intra-atom interactions NBONDS: found 20760 intra-atom interactions --------------- step= 1400 at 2.80000 ps -------------------------------- | E(kin)+E(total)=27104.808 E(kin)=6170.310 temperature=3057.648 | | Etotal =20934.498 grad(E)=131.823 E(BOND)=2949.957 E(ANGL)=6326.364 | | E(DIHE)=0.000 E(IMPR)=1539.724 E(VDW )=233.663 E(CDIH)=1367.597 | | E(NOE )=8302.190 E(PLAN)=215.004 | ------------------------------------------------------------------------------- NBONDS: found 20800 intra-atom interactions NBONDS: found 20749 intra-atom interactions NBONDS: found 20695 intra-atom interactions NBONDS: found 20647 intra-atom interactions NBONDS: found 20650 intra-atom interactions NBONDS: found 20666 intra-atom interactions NBONDS: found 20652 intra-atom interactions --------------- step= 1500 at 3.00000 ps -------------------------------- | E(kin)+E(total)=26908.475 E(kin)=5855.751 temperature=2901.770 | | Etotal =21052.724 grad(E)=130.068 E(BOND)=2997.463 E(ANGL)=6443.936 | | E(DIHE)=0.000 E(IMPR)=1345.806 E(VDW )=231.086 E(CDIH)=1553.407 | | E(NOE )=8311.192 E(PLAN)=169.834 | ------------------------------------------------------------------------------- NBONDS: found 20563 intra-atom interactions NBONDS: found 20551 intra-atom interactions NBONDS: found 20569 intra-atom interactions NBONDS: found 20549 intra-atom interactions NBONDS: found 20515 intra-atom interactions NBONDS: found 20575 intra-atom interactions NBONDS: found 20541 intra-atom interactions NBONDS: found 20587 intra-atom interactions --------------- step= 1600 at 3.20000 ps -------------------------------- | E(kin)+E(total)=27144.212 E(kin)=6144.630 temperature=3044.922 | | Etotal =20999.582 grad(E)=128.354 E(BOND)=2928.758 E(ANGL)=6134.123 | | E(DIHE)=0.000 E(IMPR)=1303.470 E(VDW )=233.659 E(CDIH)=1545.900 | | E(NOE )=8671.862 E(PLAN)=181.810 | ------------------------------------------------------------------------------- NBONDS: found 20635 intra-atom interactions NBONDS: found 20753 intra-atom interactions NBONDS: found 20757 intra-atom interactions NBONDS: found 20855 intra-atom interactions NBONDS: found 20911 intra-atom interactions NBONDS: found 20912 intra-atom interactions NBONDS: found 20941 intra-atom interactions NBONDS: found 21018 intra-atom interactions --------------- step= 1700 at 3.40000 ps -------------------------------- | E(kin)+E(total)=26710.086 E(kin)=6044.288 temperature=2995.199 | | Etotal =20665.798 grad(E)=134.996 E(BOND)=2848.783 E(ANGL)=6288.510 | | E(DIHE)=0.000 E(IMPR)=1361.464 E(VDW )=242.255 E(CDIH)=1359.630 | | E(NOE )=8393.584 E(PLAN)=171.572 | ------------------------------------------------------------------------------- NBONDS: found 21086 intra-atom interactions NBONDS: found 21156 intra-atom interactions NBONDS: found 21175 intra-atom interactions NBONDS: found 21211 intra-atom interactions NBONDS: found 21208 intra-atom interactions NBONDS: found 21212 intra-atom interactions NBONDS: found 21227 intra-atom interactions NBONDS: found 21162 intra-atom interactions NBONDS: found 21134 intra-atom interactions --------------- step= 1800 at 3.60000 ps -------------------------------- | E(kin)+E(total)=26840.199 E(kin)=6234.588 temperature=3089.500 | | Etotal =20605.612 grad(E)=125.318 E(BOND)=2733.736 E(ANGL)=6261.536 | | E(DIHE)=0.000 E(IMPR)=1401.900 E(VDW )=243.458 E(CDIH)=1272.073 | | E(NOE )=8498.635 E(PLAN)=194.274 | ------------------------------------------------------------------------------- NBONDS: found 21135 intra-atom interactions NBONDS: found 21084 intra-atom interactions NBONDS: found 21067 intra-atom interactions NBONDS: found 21053 intra-atom interactions NBONDS: found 20993 intra-atom interactions NBONDS: found 20995 intra-atom interactions NBONDS: found 20859 intra-atom interactions --------------- step= 1900 at 3.80000 ps -------------------------------- | E(kin)+E(total)=26658.453 E(kin)=5923.682 temperature=2935.433 | | Etotal =20734.771 grad(E)=129.012 E(BOND)=2670.226 E(ANGL)=6257.575 | | E(DIHE)=0.000 E(IMPR)=1345.913 E(VDW )=238.424 E(CDIH)=1342.958 | | E(NOE )=8631.487 E(PLAN)=248.189 | ------------------------------------------------------------------------------- NBONDS: found 20836 intra-atom interactions NBONDS: found 20776 intra-atom interactions NBONDS: found 20788 intra-atom interactions NBONDS: found 20794 intra-atom interactions NBONDS: found 20786 intra-atom interactions NBONDS: found 20736 intra-atom interactions NBONDS: found 20699 intra-atom interactions NBONDS: found 20576 intra-atom interactions --------------- step= 2000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=26722.976 E(kin)=5807.302 temperature=2877.762 | | Etotal =20915.673 grad(E)=131.376 E(BOND)=3060.602 E(ANGL)=5963.074 | | E(DIHE)=0.000 E(IMPR)=1204.894 E(VDW )=241.116 E(CDIH)=1412.349 | | E(NOE )=8787.900 E(PLAN)=245.738 | ------------------------------------------------------------------------------- NBONDS: found 20601 intra-atom interactions NBONDS: found 20574 intra-atom interactions NBONDS: found 20591 intra-atom interactions NBONDS: found 20474 intra-atom interactions NBONDS: found 20466 intra-atom interactions NBONDS: found 20453 intra-atom interactions NBONDS: found 20467 intra-atom interactions NBONDS: found 20477 intra-atom interactions --------------- step= 2100 at 4.20000 ps -------------------------------- | E(kin)+E(total)=26488.441 E(kin)=6061.744 temperature=3003.849 | | Etotal =20426.697 grad(E)=129.611 E(BOND)=2664.362 E(ANGL)=6006.068 | | E(DIHE)=0.000 E(IMPR)=1379.652 E(VDW )=234.639 E(CDIH)=1431.802 | | E(NOE )=8478.962 E(PLAN)=231.213 | ------------------------------------------------------------------------------- NBONDS: found 20431 intra-atom interactions NBONDS: found 20346 intra-atom interactions NBONDS: found 20344 intra-atom interactions NBONDS: found 20244 intra-atom interactions NBONDS: found 20114 intra-atom interactions NBONDS: found 20136 intra-atom interactions NBONDS: found 20106 intra-atom interactions NBONDS: found 20109 intra-atom interactions --------------- step= 2200 at 4.40000 ps -------------------------------- | E(kin)+E(total)=26633.647 E(kin)=5731.847 temperature=2840.371 | | Etotal =20901.800 grad(E)=133.927 E(BOND)=2782.108 E(ANGL)=6123.192 | | E(DIHE)=0.000 E(IMPR)=1431.408 E(VDW )=231.530 E(CDIH)=1609.424 | | E(NOE )=8438.844 E(PLAN)=285.294 | ------------------------------------------------------------------------------- NBONDS: found 20152 intra-atom interactions NBONDS: found 20086 intra-atom interactions NBONDS: found 20045 intra-atom interactions NBONDS: found 19981 intra-atom interactions NBONDS: found 19882 intra-atom interactions NBONDS: found 19755 intra-atom interactions NBONDS: found 19694 intra-atom interactions NBONDS: found 19726 intra-atom interactions NBONDS: found 19805 intra-atom interactions --------------- step= 2300 at 4.60000 ps -------------------------------- | E(kin)+E(total)=26714.028 E(kin)=6031.526 temperature=2988.875 | | Etotal =20682.502 grad(E)=135.113 E(BOND)=2892.830 E(ANGL)=5886.595 | | E(DIHE)=0.000 E(IMPR)=1364.594 E(VDW )=220.718 E(CDIH)=1394.512 | | E(NOE )=8596.046 E(PLAN)=327.208 | ------------------------------------------------------------------------------- NBONDS: found 19782 intra-atom interactions NBONDS: found 19817 intra-atom interactions NBONDS: found 19769 intra-atom interactions NBONDS: found 19813 intra-atom interactions NBONDS: found 19886 intra-atom interactions NBONDS: found 19970 intra-atom interactions NBONDS: found 19957 intra-atom interactions NBONDS: found 19965 intra-atom interactions --------------- step= 2400 at 4.80000 ps -------------------------------- | E(kin)+E(total)=26685.002 E(kin)=6130.837 temperature=3038.087 | | Etotal =20554.165 grad(E)=126.251 E(BOND)=2947.902 E(ANGL)=6109.021 | | E(DIHE)=0.000 E(IMPR)=1307.463 E(VDW )=231.242 E(CDIH)=1641.729 | | E(NOE )=8065.657 E(PLAN)=251.150 | ------------------------------------------------------------------------------- NBONDS: found 19988 intra-atom interactions NBONDS: found 20037 intra-atom interactions NBONDS: found 20173 intra-atom interactions NBONDS: found 20327 intra-atom interactions NBONDS: found 20400 intra-atom interactions NBONDS: found 20423 intra-atom interactions NBONDS: found 20560 intra-atom interactions NBONDS: found 20664 intra-atom interactions --------------- step= 2500 at 5.00000 ps -------------------------------- | E(kin)+E(total)=26623.160 E(kin)=6136.792 temperature=3041.038 | | Etotal =20486.367 grad(E)=126.061 E(BOND)=2937.941 E(ANGL)=5768.398 | | E(DIHE)=0.000 E(IMPR)=1203.068 E(VDW )=254.114 E(CDIH)=1934.166 | | E(NOE )=8029.181 E(PLAN)=359.501 | ------------------------------------------------------------------------------- NBONDS: found 20632 intra-atom interactions NBONDS: found 20614 intra-atom interactions NBONDS: found 20655 intra-atom interactions NBONDS: found 20716 intra-atom interactions NBONDS: found 20732 intra-atom interactions NBONDS: found 20732 intra-atom interactions NBONDS: found 20697 intra-atom interactions NBONDS: found 20554 intra-atom interactions --------------- step= 2600 at 5.20000 ps -------------------------------- | E(kin)+E(total)=26618.100 E(kin)=6086.169 temperature=3015.952 | | Etotal =20531.931 grad(E)=127.579 E(BOND)=2859.951 E(ANGL)=5629.266 | | E(DIHE)=0.000 E(IMPR)=1294.691 E(VDW )=248.831 E(CDIH)=1819.043 | | E(NOE )=8394.925 E(PLAN)=285.223 | ------------------------------------------------------------------------------- NBONDS: found 20558 intra-atom interactions NBONDS: found 20577 intra-atom interactions NBONDS: found 20580 intra-atom interactions NBONDS: found 20608 intra-atom interactions NBONDS: found 20599 intra-atom interactions NBONDS: found 20585 intra-atom interactions NBONDS: found 20606 intra-atom interactions NBONDS: found 20575 intra-atom interactions NBONDS: found 20553 intra-atom interactions NBONDS: found 20563 intra-atom interactions NBONDS: found 20549 intra-atom interactions NBONDS: found 20531 intra-atom interactions NBONDS: found 20524 intra-atom interactions NBONDS: found 20533 intra-atom interactions NBONDS: found 20522 intra-atom interactions NBONDS: found 20505 intra-atom interactions NBONDS: found 20491 intra-atom interactions NBONDS: found 20472 intra-atom interactions NBONDS: found 20473 intra-atom interactions NBONDS: found 20446 intra-atom interactions NBONDS: found 20438 intra-atom interactions NBONDS: found 20426 intra-atom interactions NBONDS: found 20453 intra-atom interactions NBONDS: found 20406 intra-atom interactions NBONDS: found 20420 intra-atom interactions NBONDS: found 20423 intra-atom interactions NBONDS: found 20437 intra-atom interactions NBONDS: found 20444 intra-atom interactions NBONDS: found 20463 intra-atom interactions NBONDS: found 20503 intra-atom interactions NBONDS: found 20514 intra-atom interactions NBONDS: found 20505 intra-atom interactions NBONDS: found 20497 intra-atom interactions NBONDS: found 20469 intra-atom interactions NBONDS: found 20493 intra-atom interactions NBONDS: found 20519 intra-atom interactions NBONDS: found 20484 intra-atom interactions NBONDS: found 20509 intra-atom interactions NBONDS: found 20511 intra-atom interactions --------------- step= 2700 at 5.40000 ps -------------------------------- | E(kin)+E(total)=37031.495 E(kin)=11276.852 temperature=5588.154 | | Etotal =25754.643 grad(E)=183.847 E(BOND)=4392.997 E(ANGL)=6503.252 | | E(DIHE)=0.000 E(IMPR)=3241.597 E(VDW )=248.552 E(CDIH)=1747.565 | | E(NOE )=9198.075 E(PLAN)=422.604 | ------------------------------------------------------------------------------- NBONDS: found 20498 intra-atom interactions NBONDS: found 20514 intra-atom interactions NBONDS: found 20501 intra-atom interactions NBONDS: found 20510 intra-atom interactions NBONDS: found 20549 intra-atom interactions NBONDS: found 20577 intra-atom interactions NBONDS: found 20554 intra-atom interactions NBONDS: found 20540 intra-atom interactions NBONDS: found 20579 intra-atom interactions NBONDS: found 20544 intra-atom interactions NBONDS: found 20537 intra-atom interactions NBONDS: found 20554 intra-atom interactions NBONDS: found 20582 intra-atom interactions NBONDS: found 20577 intra-atom interactions NBONDS: found 20583 intra-atom interactions NBONDS: found 20561 intra-atom interactions NBONDS: found 20548 intra-atom interactions NBONDS: found 20521 intra-atom interactions NBONDS: found 20542 intra-atom interactions NBONDS: found 20500 intra-atom interactions NBONDS: found 20501 intra-atom interactions NBONDS: found 20506 intra-atom interactions NBONDS: found 20468 intra-atom interactions NBONDS: found 20431 intra-atom interactions NBONDS: found 20449 intra-atom interactions NBONDS: found 20480 intra-atom interactions NBONDS: found 20510 intra-atom interactions NBONDS: found 20497 intra-atom interactions NBONDS: found 20514 intra-atom interactions --------------- step= 2800 at 5.60000 ps -------------------------------- | E(kin)+E(total)=29609.091 E(kin)=7256.640 temperature=3595.970 | | Etotal =22352.450 grad(E)=148.808 E(BOND)=2585.518 E(ANGL)=5804.267 | | E(DIHE)=0.000 E(IMPR)=2767.477 E(VDW )=246.111 E(CDIH)=1601.418 | | E(NOE )=8986.097 E(PLAN)=361.561 | ------------------------------------------------------------------------------- NBONDS: found 20463 intra-atom interactions NBONDS: found 20418 intra-atom interactions NBONDS: found 20375 intra-atom interactions NBONDS: found 20335 intra-atom interactions NBONDS: found 20298 intra-atom interactions NBONDS: found 20264 intra-atom interactions NBONDS: found 20248 intra-atom interactions NBONDS: found 20237 intra-atom interactions NBONDS: found 20223 intra-atom interactions NBONDS: found 20230 intra-atom interactions NBONDS: found 20214 intra-atom interactions NBONDS: found 20188 intra-atom interactions NBONDS: found 20212 intra-atom interactions NBONDS: found 20241 intra-atom interactions NBONDS: found 20227 intra-atom interactions NBONDS: found 20235 intra-atom interactions NBONDS: found 20225 intra-atom interactions NBONDS: found 20205 intra-atom interactions NBONDS: found 20184 intra-atom interactions NBONDS: found 20144 intra-atom interactions NBONDS: found 20122 intra-atom interactions NBONDS: found 20138 intra-atom interactions NBONDS: found 20136 intra-atom interactions --------------- step= 2900 at 5.80000 ps -------------------------------- | E(kin)+E(total)=27506.517 E(kin)=6455.875 temperature=3199.157 | | Etotal =21050.642 grad(E)=152.598 E(BOND)=3392.862 E(ANGL)=5376.236 | | E(DIHE)=0.000 E(IMPR)=2177.166 E(VDW )=237.646 E(CDIH)=1636.409 | | E(NOE )=7865.248 E(PLAN)=365.076 | ------------------------------------------------------------------------------- NBONDS: found 20097 intra-atom interactions NBONDS: found 20122 intra-atom interactions NBONDS: found 20131 intra-atom interactions NBONDS: found 20109 intra-atom interactions NBONDS: found 20070 intra-atom interactions NBONDS: found 20075 intra-atom interactions NBONDS: found 20011 intra-atom interactions NBONDS: found 19984 intra-atom interactions NBONDS: found 19952 intra-atom interactions NBONDS: found 19987 intra-atom interactions NBONDS: found 19973 intra-atom interactions NBONDS: found 19971 intra-atom interactions NBONDS: found 19938 intra-atom interactions NBONDS: found 19874 intra-atom interactions NBONDS: found 19850 intra-atom interactions NBONDS: found 19790 intra-atom interactions NBONDS: found 19791 intra-atom interactions NBONDS: found 19769 intra-atom interactions NBONDS: found 19721 intra-atom interactions --------------- step= 3000 at 6.00000 ps -------------------------------- | E(kin)+E(total)=26609.619 E(kin)=6261.053 temperature=3102.614 | | Etotal =20348.566 grad(E)=124.087 E(BOND)=2717.162 E(ANGL)=5545.715 | | E(DIHE)=0.000 E(IMPR)=1448.969 E(VDW )=227.940 E(CDIH)=1602.841 | | E(NOE )=8368.302 E(PLAN)=437.637 | ------------------------------------------------------------------------------- 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 19721 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=41177.387 E(kin)=6261.053 temperature=3102.614 | | Etotal =34916.335 grad(E)=305.356 E(BOND)=6792.904 E(ANGL)=13864.289 | | E(DIHE)=0.000 E(IMPR)=3622.421 E(VDW )=227.940 E(CDIH)=1602.841 | | E(NOE )=8368.302 E(PLAN)=437.637 | ------------------------------------------------------------------------------- NBONDS: found 19673 intra-atom interactions NBONDS: found 19639 intra-atom interactions NBONDS: found 19720 intra-atom interactions NBONDS: found 19746 intra-atom interactions NBONDS: found 19802 intra-atom interactions NBONDS: found 19822 intra-atom interactions NBONDS: found 19806 intra-atom interactions NBONDS: found 19761 intra-atom interactions NBONDS: found 19710 intra-atom interactions NBONDS: found 19682 intra-atom interactions NBONDS: found 19693 intra-atom interactions NBONDS: found 19671 intra-atom interactions NBONDS: found 19660 intra-atom interactions NBONDS: found 19572 intra-atom interactions NBONDS: found 19541 intra-atom interactions NBONDS: found 19520 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=33378.366 E(kin)=6578.605 temperature=3259.975 | | Etotal =26799.761 grad(E)=218.813 E(BOND)=2935.531 E(ANGL)=8093.312 | | E(DIHE)=0.000 E(IMPR)=1751.640 E(VDW )=225.877 E(CDIH)=1914.100 | | E(NOE )=11380.624 E(PLAN)=498.678 | ------------------------------------------------------------------------------- NBONDS: found 19500 intra-atom interactions NBONDS: found 19416 intra-atom interactions NBONDS: found 19357 intra-atom interactions NBONDS: found 19369 intra-atom interactions NBONDS: found 19266 intra-atom interactions NBONDS: found 19193 intra-atom interactions NBONDS: found 19184 intra-atom interactions NBONDS: found 19127 intra-atom interactions NBONDS: found 19085 intra-atom interactions NBONDS: found 19027 intra-atom interactions NBONDS: found 18930 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=32059.588 E(kin)=6786.966 temperature=3363.227 | | Etotal =25272.622 grad(E)=190.378 E(BOND)=2346.424 E(ANGL)=7534.778 | | E(DIHE)=0.000 E(IMPR)=1668.423 E(VDW )=217.279 E(CDIH)=1876.048 | | E(NOE )=11112.001 E(PLAN)=517.670 | ------------------------------------------------------------------------------- NBONDS: found 18901 intra-atom interactions NBONDS: found 18959 intra-atom interactions NBONDS: found 18964 intra-atom interactions NBONDS: found 18886 intra-atom interactions NBONDS: found 18824 intra-atom interactions NBONDS: found 18770 intra-atom interactions NBONDS: found 18691 intra-atom interactions NBONDS: found 18664 intra-atom interactions NBONDS: found 18597 intra-atom interactions NBONDS: found 18603 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=31875.136 E(kin)=6168.373 temperature=3056.688 | | Etotal =25706.763 grad(E)=196.063 E(BOND)=2773.838 E(ANGL)=7551.059 | | E(DIHE)=0.000 E(IMPR)=1452.256 E(VDW )=209.108 E(CDIH)=1718.935 | | E(NOE )=11446.303 E(PLAN)=555.263 | ------------------------------------------------------------------------------- NBONDS: found 18587 intra-atom interactions NBONDS: found 18520 intra-atom interactions NBONDS: found 18517 intra-atom interactions NBONDS: found 18534 intra-atom interactions NBONDS: found 18594 intra-atom interactions NBONDS: found 18577 intra-atom interactions NBONDS: found 18662 intra-atom interactions NBONDS: found 18714 intra-atom interactions NBONDS: found 18739 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=31909.564 E(kin)=5953.093 temperature=2950.008 | | Etotal =25956.471 grad(E)=213.140 E(BOND)=2292.310 E(ANGL)=8486.775 | | E(DIHE)=0.000 E(IMPR)=1402.966 E(VDW )=212.342 E(CDIH)=1917.888 | | E(NOE )=11129.059 E(PLAN)=515.130 | ------------------------------------------------------------------------------- NBONDS: found 18760 intra-atom interactions NBONDS: found 18690 intra-atom interactions NBONDS: found 18679 intra-atom interactions NBONDS: found 18764 intra-atom interactions NBONDS: found 18820 intra-atom interactions NBONDS: found 18819 intra-atom interactions NBONDS: found 18766 intra-atom interactions NBONDS: found 18737 intra-atom interactions NBONDS: found 18727 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=31754.635 E(kin)=5970.083 temperature=2958.427 | | Etotal =25784.552 grad(E)=205.585 E(BOND)=2953.159 E(ANGL)=7864.380 | | E(DIHE)=0.000 E(IMPR)=1517.172 E(VDW )=211.282 E(CDIH)=1823.258 | | E(NOE )=10850.419 E(PLAN)=564.881 | ------------------------------------------------------------------------------- NBONDS: found 18654 intra-atom interactions NBONDS: found 18648 intra-atom interactions NBONDS: found 18527 intra-atom interactions NBONDS: found 18515 intra-atom interactions NBONDS: found 18614 intra-atom interactions NBONDS: found 18594 intra-atom interactions NBONDS: found 18624 intra-atom interactions NBONDS: found 18574 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=31565.160 E(kin)=5891.656 temperature=2919.563 | | Etotal =25673.504 grad(E)=206.111 E(BOND)=2586.797 E(ANGL)=8289.110 | | E(DIHE)=0.000 E(IMPR)=1620.931 E(VDW )=215.070 E(CDIH)=1745.959 | | E(NOE )=10660.166 E(PLAN)=555.472 | ------------------------------------------------------------------------------- NBONDS: found 18573 intra-atom interactions NBONDS: found 18608 intra-atom interactions NBONDS: found 18539 intra-atom interactions NBONDS: found 18535 intra-atom interactions NBONDS: found 18538 intra-atom interactions NBONDS: found 18508 intra-atom interactions NBONDS: found 18501 intra-atom interactions NBONDS: found 18469 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=31752.311 E(kin)=5878.149 temperature=2912.870 | | Etotal =25874.162 grad(E)=208.948 E(BOND)=2499.556 E(ANGL)=8015.522 | | E(DIHE)=0.000 E(IMPR)=1783.494 E(VDW )=215.767 E(CDIH)=1788.663 | | E(NOE )=11068.006 E(PLAN)=503.153 | ------------------------------------------------------------------------------- NBONDS: found 18516 intra-atom interactions NBONDS: found 18506 intra-atom interactions NBONDS: found 18472 intra-atom interactions NBONDS: found 18397 intra-atom interactions NBONDS: found 18348 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:16-Aug-96 18:00:53 created by user: COOR>ATOM 1 P GUA 1 12.993 5.503 6.753 1.00 0.00 A COOR>ATOM 2 O1P GUA 1 13.584 3.664 8.247 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 = 2.7302 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.7190 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.0276 R.m.s. diff. between fitted set and comp. set for selected atoms = 1.8588 R.m.s. diff. between fitted set and comp. set for selected atoms = 1.8411 R.m.s. diff. between fitted set and comp. set for selected atoms = 1.8047 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.2386 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.4257 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.5154 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.3086 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.6594 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.6712 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.0947 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.9010 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.3581 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.0850 R.m.s. diff. between fitted set and comp. set for selected atoms = 1.6028 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.0598 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.4434 R.m.s. diff. between fitted set and comp. set for selected atoms = 1.8737 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.4973 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 15504 intra-atom interactions NBONDS: found 15568 intra-atom interactions NBONDS: found 15675 intra-atom interactions NBONDS: found 15701 intra-atom interactions NBONDS: found 15795 intra-atom interactions NBONDS: found 15880 intra-atom interactions --------------- cycle= 10 ------ stepsize= 0.0002 ----------------------- | Etotal =111540.578 grad(E)=327.008 E(BOND)=14832.547 E(VDW )=12847.623 | | E(CDIH)=4138.183 E(NOE )=79211.237 E(PLAN)=510.988 | ------------------------------------------------------------------------------- NBONDS: found 15949 intra-atom interactions NBONDS: found 15952 intra-atom interactions NBONDS: found 15876 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0002 ----------------------- | Etotal =57147.966 grad(E)=180.965 E(BOND)=5263.995 E(VDW )=8390.229 | | E(CDIH)=2758.554 E(NOE )=40449.555 E(PLAN)=285.632 | ------------------------------------------------------------------------------- NBONDS: found 15800 intra-atom interactions NBONDS: found 15717 intra-atom interactions --------------- cycle= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =39689.865 grad(E)=119.039 E(BOND)=1906.763 E(VDW )=5905.817 | | E(CDIH)=2051.616 E(NOE )=29615.664 E(PLAN)=210.004 | ------------------------------------------------------------------------------- NBONDS: found 15600 intra-atom interactions --------------- cycle= 40 ------ stepsize= 0.0002 ----------------------- | Etotal =31014.468 grad(E)=104.587 E(BOND)=1595.764 E(VDW )=4007.250 | | E(CDIH)=1725.216 E(NOE )=23472.959 E(PLAN)=213.280 | ------------------------------------------------------------------------------- NBONDS: found 15483 intra-atom interactions NBONDS: found 15395 intra-atom interactions --------------- cycle= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =25823.029 grad(E)=74.447 E(BOND)=926.247 E(VDW )=2913.702 | | E(CDIH)=1597.631 E(NOE )=20156.762 E(PLAN)=228.688 | ------------------------------------------------------------------------------- NBONDS: found 15326 intra-atom interactions --------------- cycle= 60 ------ stepsize= 0.0002 ----------------------- | Etotal =22432.703 grad(E)=55.068 E(BOND)=641.082 E(VDW )=2269.882 | | E(CDIH)=1309.372 E(NOE )=17955.695 E(PLAN)=256.673 | ------------------------------------------------------------------------------- NBONDS: found 15239 intra-atom interactions --------------- cycle= 70 ------ stepsize= 0.0002 ----------------------- | Etotal =20089.498 grad(E)=58.503 E(BOND)=650.516 E(VDW )=1822.583 | | E(CDIH)=1099.360 E(NOE )=16262.146 E(PLAN)=254.892 | ------------------------------------------------------------------------------- NBONDS: found 15085 intra-atom interactions --------------- cycle= 80 ------ stepsize= 0.0002 ----------------------- | Etotal =18328.346 grad(E)=53.512 E(BOND)=630.640 E(VDW )=1538.090 | | E(CDIH)=885.512 E(NOE )=15055.143 E(PLAN)=218.961 | ------------------------------------------------------------------------------- NBONDS: found 15021 intra-atom interactions --------------- cycle= 90 ------ stepsize= 0.0002 ----------------------- | Etotal =17191.975 grad(E)=33.666 E(BOND)=401.366 E(VDW )=1453.778 | | E(CDIH)=803.043 E(NOE )=14340.192 E(PLAN)=193.595 | ------------------------------------------------------------------------------- NBONDS: found 14896 intra-atom interactions NBONDS: found 14984 intra-atom interactions --------------- cycle= 100 ------ stepsize= 0.0001 ----------------------- | Etotal =16378.891 grad(E)=27.894 E(BOND)=368.260 E(VDW )=1431.685 | | E(CDIH)=761.775 E(NOE )=13638.364 E(PLAN)=178.807 | ------------------------------------------------------------------------------- NBONDS: found 14748 intra-atom interactions NBONDS: found 14949 intra-atom interactions NBONDS: found 14713 intra-atom interactions NBONDS: found 14936 intra-atom interactions --------------- cycle= 110 ------ stepsize= 0.0000 ----------------------- | Etotal =16188.804 grad(E)=47.282 E(BOND)=446.570 E(VDW )=1441.098 | | E(CDIH)=1065.728 E(NOE )=13057.960 E(PLAN)=177.448 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= 0.0000 ----------------------- | Etotal =16197.208 grad(E)=47.485 E(BOND)=444.956 E(VDW )=1440.924 | | E(CDIH)=1067.796 E(NOE )=13066.085 E(PLAN)=177.446 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= 0.0000 ----------------------- | Etotal =16072.279 grad(E)=33.880 E(BOND)=444.947 E(VDW )=1440.923 | | E(CDIH)=942.827 E(NOE )=13066.136 E(PLAN)=177.446 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= 0.0000 ----------------------- | Etotal =16072.276 grad(E)=33.880 E(BOND)=444.947 E(VDW )=1440.923 | | E(CDIH)=942.826 E(NOE )=13066.133 E(PLAN)=177.446 | ------------------------------------------------------------------------------- %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 14913 intra-atom interactions NBONDS: found 14838 intra-atom interactions --------------- cycle= 10 ------ stepsize= 0.0001 ----------------------- | Etotal =107565.239 grad(E)=372.734 E(BOND)=13298.510 E(ANGL)=69734.833 | | E(VDW )=3162.156 E(CDIH)=2569.286 E(NOE )=18436.335 E(PLAN)=364.119 | ------------------------------------------------------------------------------- NBONDS: found 14870 intra-atom interactions NBONDS: found 14783 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0001 ----------------------- | Etotal =70844.541 grad(E)=175.244 E(BOND)=5868.040 E(ANGL)=34095.517 | | E(VDW )=4070.110 E(CDIH)=3163.881 E(NOE )=23234.568 E(PLAN)=412.425 | ------------------------------------------------------------------------------- NBONDS: found 14772 intra-atom interactions --------------- cycle= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =59826.399 grad(E)=121.031 E(BOND)=3877.535 E(ANGL)=25595.353 | | E(VDW )=4012.637 E(CDIH)=3255.105 E(NOE )=22656.435 E(PLAN)=429.334 | ------------------------------------------------------------------------------- NBONDS: found 14690 intra-atom interactions NBONDS: found 14598 intra-atom interactions --------------- cycle= 40 ------ stepsize= 0.0001 ----------------------- | Etotal =53601.329 grad(E)=91.161 E(BOND)=2926.570 E(ANGL)=20744.644 | | E(VDW )=3865.783 E(CDIH)=3457.177 E(NOE )=22125.724 E(PLAN)=481.431 | ------------------------------------------------------------------------------- NBONDS: found 14529 intra-atom interactions NBONDS: found 14425 intra-atom interactions --------------- cycle= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =50151.947 grad(E)=69.387 E(BOND)=2577.805 E(ANGL)=18485.368 | | E(VDW )=3730.225 E(CDIH)=3402.461 E(NOE )=21425.485 E(PLAN)=530.604 | ------------------------------------------------------------------------------- NBONDS: found 14342 intra-atom interactions NBONDS: found 14278 intra-atom interactions --------------- cycle= 60 ------ stepsize= 0.0001 ----------------------- | Etotal =47123.547 grad(E)=70.824 E(BOND)=2370.049 E(ANGL)=16873.148 | | E(VDW )=3374.190 E(CDIH)=3399.650 E(NOE )=20561.203 E(PLAN)=545.307 | ------------------------------------------------------------------------------- NBONDS: found 14167 intra-atom interactions --------------- cycle= 70 ------ stepsize= 0.0001 ----------------------- | Etotal =44849.999 grad(E)=68.660 E(BOND)=2171.974 E(ANGL)=16029.589 | | E(VDW )=2909.406 E(CDIH)=3460.916 E(NOE )=19727.488 E(PLAN)=550.626 | ------------------------------------------------------------------------------- NBONDS: found 14113 intra-atom interactions NBONDS: found 14003 intra-atom interactions --------------- cycle= 80 ------ stepsize= 0.0001 ----------------------- | Etotal =42716.728 grad(E)=58.993 E(BOND)=2125.117 E(ANGL)=15381.332 | | E(VDW )=2582.068 E(CDIH)=3325.122 E(NOE )=18764.041 E(PLAN)=539.048 | ------------------------------------------------------------------------------- NBONDS: found 13952 intra-atom interactions NBONDS: found 13876 intra-atom interactions --------------- cycle= 90 ------ stepsize= 0.0001 ----------------------- | Etotal =40582.006 grad(E)=50.320 E(BOND)=1832.743 E(ANGL)=14514.528 | | E(VDW )=2300.793 E(CDIH)=3178.240 E(NOE )=18225.302 E(PLAN)=530.400 | ------------------------------------------------------------------------------- NBONDS: found 13775 intra-atom interactions --------------- cycle= 100 ------ stepsize= 0.0001 ----------------------- | Etotal =38646.816 grad(E)=72.586 E(BOND)=1886.328 E(ANGL)=13306.674 | | E(VDW )=2151.936 E(CDIH)=2949.207 E(NOE )=17821.160 E(PLAN)=531.511 | ------------------------------------------------------------------------------- NBONDS: found 13712 intra-atom interactions --------------- cycle= 110 ------ stepsize= 0.0001 ----------------------- | Etotal =36723.010 grad(E)=44.834 E(BOND)=1588.443 E(ANGL)=12222.209 | | E(VDW )=2027.434 E(CDIH)=2876.946 E(NOE )=17465.428 E(PLAN)=542.551 | ------------------------------------------------------------------------------- NBONDS: found 13718 intra-atom interactions --------------- cycle= 120 ------ stepsize= 0.0001 ----------------------- | Etotal =35173.373 grad(E)=40.323 E(BOND)=1455.704 E(ANGL)=11517.608 | | E(VDW )=2009.994 E(CDIH)=2785.051 E(NOE )=16843.284 E(PLAN)=561.732 | ------------------------------------------------------------------------------- NBONDS: found 13703 intra-atom interactions --------------- cycle= 130 ------ stepsize= 0.0001 ----------------------- | Etotal =34089.532 grad(E)=42.585 E(BOND)=1362.582 E(ANGL)=11320.572 | | E(VDW )=1924.874 E(CDIH)=2734.749 E(NOE )=16212.927 E(PLAN)=533.828 | ------------------------------------------------------------------------------- NBONDS: found 13688 intra-atom interactions --------------- cycle= 140 ------ stepsize= 0.0001 ----------------------- | Etotal =33308.745 grad(E)=32.623 E(BOND)=1260.864 E(ANGL)=11227.843 | | E(VDW )=1835.794 E(CDIH)=2672.913 E(NOE )=15797.051 E(PLAN)=514.280 | ------------------------------------------------------------------------------- NBONDS: found 13689 intra-atom interactions --------------- cycle= 150 ------ stepsize= 0.0001 ----------------------- | Etotal =32707.417 grad(E)=25.754 E(BOND)=1207.863 E(ANGL)=11130.557 | | E(VDW )=1722.648 E(CDIH)=2615.193 E(NOE )=15516.736 E(PLAN)=514.420 | ------------------------------------------------------------------------------- NBONDS: found 13649 intra-atom interactions --------------- cycle= 160 ------ stepsize= 0.0001 ----------------------- | Etotal =32306.506 grad(E)=26.375 E(BOND)=1177.363 E(ANGL)=11004.757 | | E(VDW )=1670.965 E(CDIH)=2592.719 E(NOE )=15333.470 E(PLAN)=527.232 | ------------------------------------------------------------------------------- NBONDS: found 13661 intra-atom interactions --------------- cycle= 170 ------ stepsize= 0.0001 ----------------------- | Etotal =31993.117 grad(E)=21.395 E(BOND)=1178.918 E(ANGL)=10931.437 | | E(VDW )=1611.122 E(CDIH)=2579.491 E(NOE )=15159.506 E(PLAN)=532.643 | ------------------------------------------------------------------------------- --------------- cycle= 180 ------ stepsize= 0.0001 ----------------------- | Etotal =31659.276 grad(E)=23.647 E(BOND)=1120.943 E(ANGL)=10770.948 | | E(VDW )=1630.661 E(CDIH)=2564.693 E(NOE )=15037.301 E(PLAN)=534.731 | ------------------------------------------------------------------------------- NBONDS: found 13611 intra-atom interactions --------------- cycle= 190 ------ stepsize= 0.0001 ----------------------- | Etotal =31307.878 grad(E)=23.461 E(BOND)=1128.682 E(ANGL)=10695.500 | | E(VDW )=1560.598 E(CDIH)=2549.841 E(NOE )=14853.475 E(PLAN)=519.781 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0001 ----------------------- | Etotal =30912.528 grad(E)=24.889 E(BOND)=1144.162 E(ANGL)=10609.228 | | E(VDW )=1422.129 E(CDIH)=2504.658 E(NOE )=14734.939 E(PLAN)=497.411 | ------------------------------------------------------------------------------- NBONDS: found 13486 intra-atom interactions --------------- cycle= 210 ------ stepsize= 0.0001 ----------------------- | Etotal =30416.879 grad(E)=26.071 E(BOND)=1124.081 E(ANGL)=10445.979 | | E(VDW )=1337.721 E(CDIH)=2443.430 E(NOE )=14596.922 E(PLAN)=468.747 | ------------------------------------------------------------------------------- NBONDS: found 13373 intra-atom interactions --------------- cycle= 220 ------ stepsize= 0.0001 ----------------------- | Etotal =29805.236 grad(E)=32.314 E(BOND)=1107.163 E(ANGL)=10174.431 | | E(VDW )=1203.348 E(CDIH)=2389.894 E(NOE )=14481.440 E(PLAN)=448.960 | ------------------------------------------------------------------------------- NBONDS: found 13268 intra-atom interactions --------------- cycle= 230 ------ stepsize= 0.0001 ----------------------- | Etotal =29390.428 grad(E)=26.921 E(BOND)=1075.490 E(ANGL)=9934.274 | | E(VDW )=1202.732 E(CDIH)=2351.312 E(NOE )=14376.979 E(PLAN)=449.642 | ------------------------------------------------------------------------------- NBONDS: found 13204 intra-atom interactions NBONDS: found 13122 intra-atom interactions --------------- cycle= 240 ------ stepsize= 0.0001 ----------------------- | Etotal =28713.931 grad(E)=36.461 E(BOND)=1019.443 E(ANGL)=9343.451 | | E(VDW )=1296.467 E(CDIH)=2266.192 E(NOE )=14340.255 E(PLAN)=448.124 | ------------------------------------------------------------------------------- NBONDS: found 13125 intra-atom interactions --------------- cycle= 250 ------ stepsize= 0.0001 ----------------------- | Etotal =27867.096 grad(E)=45.440 E(BOND)=936.524 E(ANGL)=8977.874 | | E(VDW )=1311.309 E(CDIH)=2239.158 E(NOE )=13968.217 E(PLAN)=434.014 | ------------------------------------------------------------------------------- --------------- cycle= 260 ------ stepsize= 0.0001 ----------------------- | Etotal =27218.763 grad(E)=30.788 E(BOND)=933.758 E(ANGL)=8791.330 | | E(VDW )=1285.376 E(CDIH)=2222.209 E(NOE )=13584.384 E(PLAN)=401.705 | ------------------------------------------------------------------------------- NBONDS: found 13027 intra-atom interactions NBONDS: found 12998 intra-atom interactions --------------- cycle= 270 ------ stepsize= 0.0001 ----------------------- | Etotal =26249.784 grad(E)=41.953 E(BOND)=832.443 E(ANGL)=8534.426 | | E(VDW )=1371.033 E(CDIH)=2236.564 E(NOE )=12900.902 E(PLAN)=374.416 | ------------------------------------------------------------------------------- NBONDS: found 12951 intra-atom interactions NBONDS: found 12971 intra-atom interactions --------------- cycle= 280 ------ stepsize= 0.0001 ----------------------- | Etotal =25255.074 grad(E)=41.664 E(BOND)=812.106 E(ANGL)=8290.967 | | E(VDW )=1373.890 E(CDIH)=2235.169 E(NOE )=12186.172 E(PLAN)=356.769 | ------------------------------------------------------------------------------- --------------- cycle= 290 ------ stepsize= 0.0001 ----------------------- | Etotal =24662.249 grad(E)=31.680 E(BOND)=718.253 E(ANGL)=8115.028 | | E(VDW )=1390.315 E(CDIH)=2237.220 E(NOE )=11839.908 E(PLAN)=361.526 | ------------------------------------------------------------------------------- NBONDS: found 12901 intra-atom interactions --------------- cycle= 300 ------ stepsize= 0.0001 ----------------------- | Etotal =24026.249 grad(E)=33.769 E(BOND)=754.578 E(ANGL)=8057.434 | | E(VDW )=1341.926 E(CDIH)=2207.667 E(NOE )=11313.792 E(PLAN)=350.852 | ------------------------------------------------------------------------------- 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= 0.172926558E+10 ASSVEL: maxwell distribution CENMAS: Information about center of free masses position [A] : -0.00001 -0.00001 0.00001 velocity [A/ps] : 0.13499 -0.08610 -0.03998 ang. mom. [amu A/ps] :-133064.80694 620.73447 20961.18620 kin. ener. [Kcal/mol] : 2.20328 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 12837 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=28651.438 E(kin)=6076.290 temperature=3011.057 | | Etotal =22575.148 grad(E)=74.947 E(BOND)=75.458 E(ANGL)=805.743 | | E(DIHE)=0.000 E(IMPR)=6479.709 E(VDW )=1341.926 E(CDIH)=2207.667 | | E(NOE )=11313.792 E(PLAN)=350.852 | ------------------------------------------------------------------------------- NBONDS: found 12841 intra-atom interactions NBONDS: found 12809 intra-atom interactions NBONDS: found 12793 intra-atom interactions NBONDS: found 12771 intra-atom interactions NBONDS: found 12769 intra-atom interactions NBONDS: found 12677 intra-atom interactions NBONDS: found 12601 intra-atom interactions NBONDS: found 12550 intra-atom interactions NBONDS: found 12484 intra-atom interactions NBONDS: found 12384 intra-atom interactions NBONDS: found 12302 intra-atom interactions NBONDS: found 12313 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=25588.026 E(kin)=7384.050 temperature=3659.107 | | Etotal =18203.977 grad(E)=71.009 E(BOND)=2561.795 E(ANGL)=4134.151 | | E(DIHE)=0.000 E(IMPR)=3071.533 E(VDW )=579.274 E(CDIH)=1347.198 | | E(NOE )=6268.537 E(PLAN)=241.489 | ------------------------------------------------------------------------------- NBONDS: found 12257 intra-atom interactions NBONDS: found 12196 intra-atom interactions NBONDS: found 12149 intra-atom interactions NBONDS: found 12087 intra-atom interactions NBONDS: found 11989 intra-atom interactions NBONDS: found 11960 intra-atom interactions NBONDS: found 11883 intra-atom interactions NBONDS: found 11790 intra-atom interactions NBONDS: found 11710 intra-atom interactions NBONDS: found 11652 intra-atom interactions NBONDS: found 11564 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=21297.910 E(kin)=7376.056 temperature=3655.145 | | Etotal =13921.854 grad(E)=62.493 E(BOND)=2072.015 E(ANGL)=3908.471 | | E(DIHE)=0.000 E(IMPR)=2095.448 E(VDW )=355.864 E(CDIH)=1155.332 | | E(NOE )=4232.354 E(PLAN)=102.370 | ------------------------------------------------------------------------------- NBONDS: found 11451 intra-atom interactions NBONDS: found 11364 intra-atom interactions NBONDS: found 11307 intra-atom interactions NBONDS: found 11242 intra-atom interactions NBONDS: found 11159 intra-atom interactions NBONDS: found 11050 intra-atom interactions NBONDS: found 10977 intra-atom interactions NBONDS: found 10945 intra-atom interactions NBONDS: found 10882 intra-atom interactions NBONDS: found 10835 intra-atom interactions NBONDS: found 10766 intra-atom interactions NBONDS: found 10739 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=17334.567 E(kin)=6854.860 temperature=3396.871 | | Etotal =10479.707 grad(E)=61.314 E(BOND)=2084.563 E(ANGL)=2981.848 | | E(DIHE)=0.000 E(IMPR)=1570.016 E(VDW )=166.326 E(CDIH)=546.481 | | E(NOE )=3057.746 E(PLAN)=72.727 | ------------------------------------------------------------------------------- NBONDS: found 10716 intra-atom interactions NBONDS: found 10685 intra-atom interactions NBONDS: found 10606 intra-atom interactions NBONDS: found 10547 intra-atom interactions NBONDS: found 10481 intra-atom interactions NBONDS: found 10434 intra-atom interactions NBONDS: found 10423 intra-atom interactions NBONDS: found 10414 intra-atom interactions NBONDS: found 10371 intra-atom interactions NBONDS: found 10395 intra-atom interactions NBONDS: found 10438 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=15778.813 E(kin)=6247.566 temperature=3095.931 | | Etotal =9531.247 grad(E)=57.377 E(BOND)=1863.908 E(ANGL)=2608.577 | | E(DIHE)=0.000 E(IMPR)=1529.061 E(VDW )=198.909 E(CDIH)=433.876 | | E(NOE )=2806.348 E(PLAN)=90.569 | ------------------------------------------------------------------------------- NBONDS: found 10448 intra-atom interactions NBONDS: found 10539 intra-atom interactions NBONDS: found 10547 intra-atom interactions NBONDS: found 10530 intra-atom interactions NBONDS: found 10535 intra-atom interactions NBONDS: found 10509 intra-atom interactions NBONDS: found 10468 intra-atom interactions NBONDS: found 10514 intra-atom interactions NBONDS: found 10515 intra-atom interactions NBONDS: found 10518 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=15534.927 E(kin)=6039.105 temperature=2992.630 | | Etotal =9495.822 grad(E)=58.973 E(BOND)=1859.145 E(ANGL)=2710.510 | | E(DIHE)=0.000 E(IMPR)=1536.000 E(VDW )=141.043 E(CDIH)=422.465 | | E(NOE )=2743.870 E(PLAN)=82.790 | ------------------------------------------------------------------------------- NBONDS: found 10533 intra-atom interactions NBONDS: found 10524 intra-atom interactions NBONDS: found 10518 intra-atom interactions NBONDS: found 10488 intra-atom interactions NBONDS: found 10453 intra-atom interactions NBONDS: found 10431 intra-atom interactions NBONDS: found 10438 intra-atom interactions NBONDS: found 10370 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=15599.306 E(kin)=6083.641 temperature=3014.699 | | Etotal =9515.665 grad(E)=59.146 E(BOND)=1882.556 E(ANGL)=2724.834 | | E(DIHE)=0.000 E(IMPR)=1478.144 E(VDW )=209.661 E(CDIH)=480.159 | | E(NOE )=2688.019 E(PLAN)=52.292 | ------------------------------------------------------------------------------- NBONDS: found 10307 intra-atom interactions NBONDS: found 10261 intra-atom interactions NBONDS: found 10264 intra-atom interactions NBONDS: found 10203 intra-atom interactions NBONDS: found 10185 intra-atom interactions NBONDS: found 10148 intra-atom interactions NBONDS: found 10110 intra-atom interactions NBONDS: found 10077 intra-atom interactions NBONDS: found 10028 intra-atom interactions NBONDS: found 10005 intra-atom interactions NBONDS: found 10000 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=15111.358 E(kin)=6266.387 temperature=3105.258 | | Etotal =8844.971 grad(E)=59.347 E(BOND)=1795.649 E(ANGL)=2465.798 | | E(DIHE)=0.000 E(IMPR)=1245.157 E(VDW )=177.851 E(CDIH)=269.694 | | E(NOE )=2821.253 E(PLAN)=69.568 | ------------------------------------------------------------------------------- NBONDS: found 10018 intra-atom interactions NBONDS: found 10032 intra-atom interactions NBONDS: found 10015 intra-atom interactions NBONDS: found 10046 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 10069 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=20275.465 E(kin)=6166.016 temperature=3055.520 | | Etotal =14109.450 grad(E)=109.792 E(BOND)=3490.469 E(ANGL)=4637.762 | | E(DIHE)=0.000 E(IMPR)=2858.873 E(VDW )=169.079 E(CDIH)=209.886 | | E(NOE )=2628.017 E(PLAN)=115.363 | ------------------------------------------------------------------------------- NBONDS: found 10071 intra-atom interactions NBONDS: found 10098 intra-atom interactions NBONDS: found 10094 intra-atom interactions NBONDS: found 10024 intra-atom interactions NBONDS: found 9975 intra-atom interactions NBONDS: found 9924 intra-atom interactions NBONDS: found 9935 intra-atom interactions NBONDS: found 9943 intra-atom interactions NBONDS: found 9918 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=16510.009 E(kin)=6704.958 temperature=3322.588 | | Etotal =9805.051 grad(E)=84.715 E(BOND)=1888.209 E(ANGL)=2785.871 | | E(DIHE)=0.000 E(IMPR)=1898.763 E(VDW )=143.310 E(CDIH)=179.811 | | E(NOE )=2796.869 E(PLAN)=112.217 | ------------------------------------------------------------------------------- NBONDS: found 9819 intra-atom interactions NBONDS: found 9763 intra-atom interactions NBONDS: found 9723 intra-atom interactions NBONDS: found 9649 intra-atom interactions NBONDS: found 9669 intra-atom interactions NBONDS: found 9638 intra-atom interactions NBONDS: found 9579 intra-atom interactions NBONDS: found 9557 intra-atom interactions NBONDS: found 9571 intra-atom interactions NBONDS: found 9557 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=15243.996 E(kin)=6508.650 temperature=3225.309 | | Etotal =8735.346 grad(E)=83.198 E(BOND)=1930.750 E(ANGL)=3266.632 | | E(DIHE)=0.000 E(IMPR)=1398.662 E(VDW )=85.717 E(CDIH)=135.914 | | E(NOE )=1834.529 E(PLAN)=83.141 | ------------------------------------------------------------------------------- NBONDS: found 9566 intra-atom interactions NBONDS: found 9552 intra-atom interactions NBONDS: found 9539 intra-atom interactions NBONDS: found 9511 intra-atom interactions NBONDS: found 9473 intra-atom interactions NBONDS: found 9424 intra-atom interactions NBONDS: found 9445 intra-atom interactions NBONDS: found 9470 intra-atom interactions NBONDS: found 9459 intra-atom interactions NBONDS: found 9434 intra-atom interactions NBONDS: found 9470 intra-atom interactions NBONDS: found 9460 intra-atom interactions NBONDS: found 9429 intra-atom interactions NBONDS: found 9417 intra-atom interactions NBONDS: found 9398 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=13605.533 E(kin)=6043.401 temperature=2994.759 | | Etotal =7562.131 grad(E)=83.977 E(BOND)=1741.697 E(ANGL)=2826.495 | | E(DIHE)=0.000 E(IMPR)=1225.951 E(VDW )=83.276 E(CDIH)=146.096 | | E(NOE )=1424.288 E(PLAN)=114.328 | ------------------------------------------------------------------------------- NBONDS: found 9347 intra-atom interactions NBONDS: found 9312 intra-atom interactions NBONDS: found 9291 intra-atom interactions NBONDS: found 9302 intra-atom interactions NBONDS: found 9295 intra-atom interactions NBONDS: found 9286 intra-atom interactions NBONDS: found 9299 intra-atom interactions NBONDS: found 9288 intra-atom interactions NBONDS: found 9307 intra-atom interactions NBONDS: found 9308 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=13352.016 E(kin)=6033.129 temperature=2989.669 | | Etotal =7318.887 grad(E)=85.020 E(BOND)=1754.206 E(ANGL)=2549.916 | | E(DIHE)=0.000 E(IMPR)=1333.682 E(VDW )=81.629 E(CDIH)=167.401 | | E(NOE )=1354.504 E(PLAN)=77.549 | ------------------------------------------------------------------------------- NBONDS: found 9305 intra-atom interactions NBONDS: found 9300 intra-atom interactions NBONDS: found 9306 intra-atom interactions NBONDS: found 9317 intra-atom interactions NBONDS: found 9307 intra-atom interactions NBONDS: found 9252 intra-atom interactions NBONDS: found 9247 intra-atom interactions NBONDS: found 9250 intra-atom interactions NBONDS: found 9212 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=13279.931 E(kin)=5893.556 temperature=2920.504 | | Etotal =7386.375 grad(E)=84.476 E(BOND)=1820.850 E(ANGL)=2760.498 | | E(DIHE)=0.000 E(IMPR)=1176.424 E(VDW )=50.320 E(CDIH)=118.013 | | E(NOE )=1392.422 E(PLAN)=67.849 | ------------------------------------------------------------------------------- NBONDS: found 9211 intra-atom interactions NBONDS: found 9228 intra-atom interactions NBONDS: found 9239 intra-atom interactions NBONDS: found 9243 intra-atom interactions NBONDS: found 9255 intra-atom interactions NBONDS: found 9283 intra-atom interactions NBONDS: found 9308 intra-atom interactions NBONDS: found 9345 intra-atom interactions NBONDS: found 9340 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=13142.273 E(kin)=6155.752 temperature=3050.434 | | Etotal =6986.520 grad(E)=83.589 E(BOND)=1748.395 E(ANGL)=2484.906 | | E(DIHE)=0.000 E(IMPR)=1199.549 E(VDW )=78.406 E(CDIH)=113.850 | | E(NOE )=1269.442 E(PLAN)=91.972 | ------------------------------------------------------------------------------- NBONDS: found 9397 intra-atom interactions NBONDS: found 9448 intra-atom interactions NBONDS: found 9472 intra-atom interactions NBONDS: found 9531 intra-atom interactions NBONDS: found 9553 intra-atom interactions NBONDS: found 9574 intra-atom interactions NBONDS: found 9571 intra-atom interactions NBONDS: found 9569 intra-atom interactions NBONDS: found 9649 intra-atom interactions NBONDS: found 9612 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=13132.230 E(kin)=6059.120 temperature=3002.548 | | Etotal =7073.111 grad(E)=83.857 E(BOND)=1811.520 E(ANGL)=2512.167 | | E(DIHE)=0.000 E(IMPR)=1186.046 E(VDW )=106.092 E(CDIH)=87.849 | | E(NOE )=1254.552 E(PLAN)=114.885 | ------------------------------------------------------------------------------- NBONDS: found 9636 intra-atom interactions NBONDS: found 9620 intra-atom interactions NBONDS: found 9607 intra-atom interactions NBONDS: found 9594 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 9603 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=14533.041 E(kin)=6038.622 temperature=2992.391 | | Etotal =8494.419 grad(E)=94.677 E(BOND)=1921.131 E(ANGL)=2438.467 | | E(DIHE)=0.000 E(IMPR)=2453.313 E(VDW )=256.460 E(CDIH)=140.150 | | E(NOE )=1166.337 E(PLAN)=118.560 | ------------------------------------------------------------------------------- NBONDS: found 9559 intra-atom interactions NBONDS: found 9595 intra-atom interactions NBONDS: found 9601 intra-atom interactions NBONDS: found 9627 intra-atom interactions NBONDS: found 9641 intra-atom interactions NBONDS: found 9621 intra-atom interactions NBONDS: found 9613 intra-atom interactions NBONDS: found 9589 intra-atom interactions NBONDS: found 9650 intra-atom interactions NBONDS: found 9635 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=13320.187 E(kin)=6485.453 temperature=3213.814 | | Etotal =6834.734 grad(E)=88.014 E(BOND)=1754.217 E(ANGL)=2438.870 | | E(DIHE)=0.000 E(IMPR)=1027.925 E(VDW )=275.891 E(CDIH)=97.726 | | E(NOE )=1164.644 E(PLAN)=75.462 | ------------------------------------------------------------------------------- NBONDS: found 9652 intra-atom interactions NBONDS: found 9669 intra-atom interactions NBONDS: found 9657 intra-atom interactions NBONDS: found 9719 intra-atom interactions NBONDS: found 9707 intra-atom interactions NBONDS: found 9710 intra-atom interactions NBONDS: found 9708 intra-atom interactions NBONDS: found 9763 intra-atom interactions NBONDS: found 9752 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=12937.754 E(kin)=6088.749 temperature=3017.231 | | Etotal =6849.005 grad(E)=90.124 E(BOND)=1716.520 E(ANGL)=2420.487 | | E(DIHE)=0.000 E(IMPR)=940.362 E(VDW )=285.859 E(CDIH)=119.455 | | E(NOE )=1229.743 E(PLAN)=136.579 | ------------------------------------------------------------------------------- NBONDS: found 9780 intra-atom interactions NBONDS: found 9772 intra-atom interactions NBONDS: found 9815 intra-atom interactions NBONDS: found 9807 intra-atom interactions NBONDS: found 9850 intra-atom interactions NBONDS: found 9866 intra-atom interactions NBONDS: found 9861 intra-atom interactions NBONDS: found 9842 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=13007.492 E(kin)=6334.807 temperature=3139.163 | | Etotal =6672.685 grad(E)=86.030 E(BOND)=1691.004 E(ANGL)=2141.729 | | E(DIHE)=0.000 E(IMPR)=1170.568 E(VDW )=275.481 E(CDIH)=130.568 | | E(NOE )=1135.988 E(PLAN)=127.347 | ------------------------------------------------------------------------------- NBONDS: found 9935 intra-atom interactions NBONDS: found 9975 intra-atom interactions NBONDS: found 10063 intra-atom interactions NBONDS: found 10054 intra-atom interactions NBONDS: found 10084 intra-atom interactions NBONDS: found 10091 intra-atom interactions NBONDS: found 10138 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=13023.044 E(kin)=5925.551 temperature=2936.359 | | Etotal =7097.493 grad(E)=94.264 E(BOND)=1871.951 E(ANGL)=2409.292 | | E(DIHE)=0.000 E(IMPR)=991.502 E(VDW )=296.142 E(CDIH)=138.963 | | E(NOE )=1291.783 E(PLAN)=97.859 | ------------------------------------------------------------------------------- NBONDS: found 10128 intra-atom interactions NBONDS: found 10124 intra-atom interactions NBONDS: found 10119 intra-atom interactions NBONDS: found 10160 intra-atom interactions NBONDS: found 10217 intra-atom interactions NBONDS: found 10208 intra-atom interactions NBONDS: found 10287 intra-atom interactions NBONDS: found 10288 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=12976.770 E(kin)=5944.183 temperature=2945.592 | | Etotal =7032.587 grad(E)=89.687 E(BOND)=1835.210 E(ANGL)=2380.703 | | E(DIHE)=0.000 E(IMPR)=1032.548 E(VDW )=300.932 E(CDIH)=137.125 | | E(NOE )=1216.189 E(PLAN)=129.879 | ------------------------------------------------------------------------------- NBONDS: found 10316 intra-atom interactions NBONDS: found 10295 intra-atom interactions NBONDS: found 10325 intra-atom interactions NBONDS: found 10316 intra-atom interactions NBONDS: found 10371 intra-atom interactions NBONDS: found 10390 intra-atom interactions NBONDS: found 10483 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=13052.177 E(kin)=5917.781 temperature=2932.509 | | Etotal =7134.396 grad(E)=92.070 E(BOND)=1859.710 E(ANGL)=2422.831 | | E(DIHE)=0.000 E(IMPR)=954.669 E(VDW )=313.198 E(CDIH)=157.273 | | E(NOE )=1324.599 E(PLAN)=102.116 | ------------------------------------------------------------------------------- NBONDS: found 10512 intra-atom interactions NBONDS: found 10631 intra-atom interactions NBONDS: found 10661 intra-atom interactions NBONDS: found 10713 intra-atom interactions NBONDS: found 10737 intra-atom interactions NBONDS: found 10730 intra-atom interactions NBONDS: found 10776 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=13178.749 E(kin)=6067.282 temperature=3006.593 | | Etotal =7111.468 grad(E)=90.997 E(BOND)=1838.837 E(ANGL)=2460.681 | | E(DIHE)=0.000 E(IMPR)=968.692 E(VDW )=332.463 E(CDIH)=176.218 | | E(NOE )=1223.539 E(PLAN)=111.037 | ------------------------------------------------------------------------------- NBONDS: found 10761 intra-atom interactions NBONDS: found 10738 intra-atom interactions NBONDS: found 10705 intra-atom interactions NBONDS: found 10647 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 9320 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=17778.300 E(kin)=6215.004 temperature=3079.795 | | Etotal =11563.296 grad(E)=171.245 E(BOND)=3668.110 E(ANGL)=4689.239 | | E(DIHE)=0.000 E(IMPR)=1694.710 E(VDW )=44.768 E(CDIH)=202.446 | | E(NOE )=1159.318 E(PLAN)=104.706 | ------------------------------------------------------------------------------- NBONDS: found 9339 intra-atom interactions NBONDS: found 9335 intra-atom interactions NBONDS: found 9330 intra-atom interactions NBONDS: found 9329 intra-atom interactions NBONDS: found 9420 intra-atom interactions NBONDS: found 9457 intra-atom interactions NBONDS: found 9464 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=13801.804 E(kin)=6397.314 temperature=3170.138 | | Etotal =7404.490 grad(E)=133.499 E(BOND)=1939.898 E(ANGL)=2754.192 | | E(DIHE)=0.000 E(IMPR)=944.966 E(VDW )=51.827 E(CDIH)=225.325 | | E(NOE )=1403.135 E(PLAN)=85.146 | ------------------------------------------------------------------------------- NBONDS: found 9463 intra-atom interactions NBONDS: found 9437 intra-atom interactions NBONDS: found 9484 intra-atom interactions NBONDS: found 9596 intra-atom interactions NBONDS: found 9693 intra-atom interactions NBONDS: found 9724 intra-atom interactions NBONDS: found 9681 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=13189.146 E(kin)=6005.676 temperature=2976.065 | | Etotal =7183.470 grad(E)=128.556 E(BOND)=2015.704 E(ANGL)=2613.735 | | E(DIHE)=0.000 E(IMPR)=826.199 E(VDW )=60.460 E(CDIH)=181.655 | | E(NOE )=1375.784 E(PLAN)=109.933 | ------------------------------------------------------------------------------- NBONDS: found 9730 intra-atom interactions NBONDS: found 9752 intra-atom interactions NBONDS: found 9780 intra-atom interactions NBONDS: found 9847 intra-atom interactions NBONDS: found 9892 intra-atom interactions NBONDS: found 9835 intra-atom interactions NBONDS: found 9896 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=13296.897 E(kin)=5935.779 temperature=2941.428 | | Etotal =7361.118 grad(E)=131.849 E(BOND)=2171.027 E(ANGL)=2683.221 | | E(DIHE)=0.000 E(IMPR)=770.425 E(VDW )=61.484 E(CDIH)=202.000 | | E(NOE )=1383.641 E(PLAN)=89.320 | ------------------------------------------------------------------------------- NBONDS: found 9931 intra-atom interactions NBONDS: found 9970 intra-atom interactions NBONDS: found 9927 intra-atom interactions NBONDS: found 9826 intra-atom interactions NBONDS: found 9773 intra-atom interactions NBONDS: found 9782 intra-atom interactions NBONDS: found 9754 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=13224.578 E(kin)=6075.861 temperature=3010.844 | | Etotal =7148.717 grad(E)=130.353 E(BOND)=2022.003 E(ANGL)=2560.840 | | E(DIHE)=0.000 E(IMPR)=722.935 E(VDW )=57.688 E(CDIH)=235.972 | | E(NOE )=1399.817 E(PLAN)=149.462 | ------------------------------------------------------------------------------- NBONDS: found 9770 intra-atom interactions NBONDS: found 9675 intra-atom interactions NBONDS: found 9662 intra-atom interactions NBONDS: found 9620 intra-atom interactions NBONDS: found 9660 intra-atom interactions NBONDS: found 9613 intra-atom interactions NBONDS: found 9625 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=13069.239 E(kin)=5875.236 temperature=2911.426 | | Etotal =7194.002 grad(E)=132.109 E(BOND)=2053.877 E(ANGL)=2435.853 | | E(DIHE)=0.000 E(IMPR)=873.457 E(VDW )=55.391 E(CDIH)=206.115 | | E(NOE )=1444.881 E(PLAN)=124.429 | ------------------------------------------------------------------------------- NBONDS: found 9608 intra-atom interactions NBONDS: found 9647 intra-atom interactions NBONDS: found 9613 intra-atom interactions NBONDS: found 9574 intra-atom interactions NBONDS: found 9513 intra-atom interactions NBONDS: found 9503 intra-atom interactions NBONDS: found 9470 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=13185.487 E(kin)=6049.318 temperature=2997.691 | | Etotal =7136.169 grad(E)=129.370 E(BOND)=2174.233 E(ANGL)=2485.267 | | E(DIHE)=0.000 E(IMPR)=1032.193 E(VDW )=54.442 E(CDIH)=176.388 | | E(NOE )=1105.697 E(PLAN)=107.949 | ------------------------------------------------------------------------------- NBONDS: found 9468 intra-atom interactions NBONDS: found 9477 intra-atom interactions NBONDS: found 9431 intra-atom interactions NBONDS: found 9420 intra-atom interactions NBONDS: found 9394 intra-atom interactions NBONDS: found 9421 intra-atom interactions NBONDS: found 9435 intra-atom interactions NBONDS: found 9420 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=13204.943 E(kin)=6013.327 temperature=2979.856 | | Etotal =7191.617 grad(E)=128.155 E(BOND)=2171.030 E(ANGL)=2600.902 | | E(DIHE)=0.000 E(IMPR)=843.264 E(VDW )=50.534 E(CDIH)=188.360 | | E(NOE )=1197.453 E(PLAN)=140.073 | ------------------------------------------------------------------------------- NBONDS: found 9432 intra-atom interactions NBONDS: found 9431 intra-atom interactions NBONDS: found 9460 intra-atom interactions NBONDS: found 9496 intra-atom interactions NBONDS: found 9540 intra-atom interactions NBONDS: found 9638 intra-atom interactions --------------- step= 800 at 1.60000 ps -------------------------------- | E(kin)+E(total)=13194.076 E(kin)=5970.469 temperature=2958.618 | | Etotal =7223.608 grad(E)=132.365 E(BOND)=2079.530 E(ANGL)=2665.366 | | E(DIHE)=0.000 E(IMPR)=804.894 E(VDW )=52.629 E(CDIH)=185.332 | | E(NOE )=1336.529 E(PLAN)=99.326 | ------------------------------------------------------------------------------- NBONDS: found 9728 intra-atom interactions NBONDS: found 9829 intra-atom interactions NBONDS: found 9885 intra-atom interactions NBONDS: found 9888 intra-atom interactions NBONDS: found 9922 intra-atom interactions NBONDS: found 10004 intra-atom interactions NBONDS: found 9942 intra-atom interactions --------------- step= 900 at 1.80000 ps -------------------------------- | E(kin)+E(total)=13147.036 E(kin)=6026.955 temperature=2986.609 | | Etotal =7120.082 grad(E)=128.632 E(BOND)=1926.047 E(ANGL)=2836.377 | | E(DIHE)=0.000 E(IMPR)=780.750 E(VDW )=60.079 E(CDIH)=215.228 | | E(NOE )=1204.588 E(PLAN)=97.013 | ------------------------------------------------------------------------------- NBONDS: found 9959 intra-atom interactions NBONDS: found 9970 intra-atom interactions NBONDS: found 9996 intra-atom interactions NBONDS: found 9994 intra-atom interactions NBONDS: found 9981 intra-atom interactions NBONDS: found 10021 intra-atom interactions NBONDS: found 9951 intra-atom interactions NBONDS: found 9970 intra-atom interactions --------------- step= 1000 at 2.00000 ps -------------------------------- | E(kin)+E(total)=13169.252 E(kin)=6085.031 temperature=3015.389 | | Etotal =7084.221 grad(E)=125.726 E(BOND)=2031.680 E(ANGL)=2587.166 | | E(DIHE)=0.000 E(IMPR)=881.841 E(VDW )=61.314 E(CDIH)=222.362 | | E(NOE )=1184.418 E(PLAN)=115.439 | ------------------------------------------------------------------------------- NBONDS: found 10032 intra-atom interactions NBONDS: found 10111 intra-atom interactions NBONDS: found 10081 intra-atom interactions NBONDS: found 10087 intra-atom interactions NBONDS: found 10117 intra-atom interactions NBONDS: found 10123 intra-atom interactions NBONDS: found 10102 intra-atom interactions --------------- step= 1100 at 2.20000 ps -------------------------------- | E(kin)+E(total)=13176.411 E(kin)=6053.918 temperature=2999.971 | | Etotal =7122.492 grad(E)=126.046 E(BOND)=2172.398 E(ANGL)=2553.045 | | E(DIHE)=0.000 E(IMPR)=713.617 E(VDW )=62.379 E(CDIH)=194.979 | | E(NOE )=1285.981 E(PLAN)=140.094 | ------------------------------------------------------------------------------- NBONDS: found 10116 intra-atom interactions NBONDS: found 10091 intra-atom interactions NBONDS: found 10104 intra-atom interactions NBONDS: found 10104 intra-atom interactions NBONDS: found 10122 intra-atom interactions NBONDS: found 10188 intra-atom interactions NBONDS: found 10179 intra-atom interactions --------------- step= 1200 at 2.40000 ps -------------------------------- | E(kin)+E(total)=13041.246 E(kin)=6200.600 temperature=3072.658 | | Etotal =6840.646 grad(E)=124.461 E(BOND)=1883.855 E(ANGL)=2684.384 | | E(DIHE)=0.000 E(IMPR)=731.521 E(VDW )=61.710 E(CDIH)=188.795 | | E(NOE )=1181.794 E(PLAN)=108.587 | ------------------------------------------------------------------------------- NBONDS: found 10235 intra-atom interactions NBONDS: found 10277 intra-atom interactions NBONDS: found 10286 intra-atom interactions NBONDS: found 10307 intra-atom interactions NBONDS: found 10352 intra-atom interactions NBONDS: found 10379 intra-atom interactions NBONDS: found 10467 intra-atom interactions --------------- step= 1300 at 2.60000 ps -------------------------------- | E(kin)+E(total)=13067.950 E(kin)=5943.051 temperature=2945.031 | | Etotal =7124.900 grad(E)=129.671 E(BOND)=1945.029 E(ANGL)=2673.576 | | E(DIHE)=0.000 E(IMPR)=848.985 E(VDW )=65.356 E(CDIH)=209.896 | | E(NOE )=1306.862 E(PLAN)=75.197 | ------------------------------------------------------------------------------- NBONDS: found 10596 intra-atom interactions NBONDS: found 10556 intra-atom interactions NBONDS: found 10559 intra-atom interactions NBONDS: found 10506 intra-atom interactions NBONDS: found 10435 intra-atom interactions NBONDS: found 10366 intra-atom interactions NBONDS: found 10380 intra-atom interactions --------------- step= 1400 at 2.80000 ps -------------------------------- | E(kin)+E(total)=13146.178 E(kin)=6133.457 temperature=3039.385 | | Etotal =7012.721 grad(E)=127.797 E(BOND)=2049.999 E(ANGL)=2500.555 | | E(DIHE)=0.000 E(IMPR)=813.305 E(VDW )=63.049 E(CDIH)=211.159 | | E(NOE )=1289.537 E(PLAN)=85.117 | ------------------------------------------------------------------------------- NBONDS: found 10434 intra-atom interactions NBONDS: found 10426 intra-atom interactions NBONDS: found 10414 intra-atom interactions NBONDS: found 10394 intra-atom interactions NBONDS: found 10358 intra-atom interactions NBONDS: found 10349 intra-atom interactions NBONDS: found 10398 intra-atom interactions --------------- step= 1500 at 3.00000 ps -------------------------------- | E(kin)+E(total)=13303.318 E(kin)=6017.410 temperature=2981.879 | | Etotal =7285.908 grad(E)=131.495 E(BOND)=2154.153 E(ANGL)=2587.656 | | E(DIHE)=0.000 E(IMPR)=932.131 E(VDW )=62.517 E(CDIH)=239.899 | | E(NOE )=1175.439 E(PLAN)=134.112 | ------------------------------------------------------------------------------- NBONDS: found 10400 intra-atom interactions NBONDS: found 10348 intra-atom interactions NBONDS: found 10361 intra-atom interactions NBONDS: found 10309 intra-atom interactions NBONDS: found 10271 intra-atom interactions NBONDS: found 10240 intra-atom interactions NBONDS: found 10222 intra-atom interactions --------------- step= 1600 at 3.20000 ps -------------------------------- | E(kin)+E(total)=13137.433 E(kin)=5991.855 temperature=2969.216 | | Etotal =7145.578 grad(E)=129.908 E(BOND)=2122.803 E(ANGL)=2540.904 | | E(DIHE)=0.000 E(IMPR)=832.852 E(VDW )=61.795 E(CDIH)=198.662 | | E(NOE )=1259.680 E(PLAN)=128.882 | ------------------------------------------------------------------------------- NBONDS: found 10241 intra-atom interactions NBONDS: found 10247 intra-atom interactions NBONDS: found 10287 intra-atom interactions NBONDS: found 10251 intra-atom interactions NBONDS: found 10225 intra-atom interactions NBONDS: found 10260 intra-atom interactions NBONDS: found 10258 intra-atom interactions --------------- step= 1700 at 3.40000 ps -------------------------------- | E(kin)+E(total)=13069.550 E(kin)=6102.376 temperature=3023.984 | | Etotal =6967.174 grad(E)=127.475 E(BOND)=1838.802 E(ANGL)=2678.522 | | E(DIHE)=0.000 E(IMPR)=869.095 E(VDW )=59.469 E(CDIH)=162.214 | | E(NOE )=1238.475 E(PLAN)=120.597 | ------------------------------------------------------------------------------- NBONDS: found 10236 intra-atom interactions NBONDS: found 10270 intra-atom interactions NBONDS: found 10255 intra-atom interactions NBONDS: found 10268 intra-atom interactions NBONDS: found 10291 intra-atom interactions NBONDS: found 10275 intra-atom interactions NBONDS: found 10362 intra-atom interactions --------------- step= 1800 at 3.60000 ps -------------------------------- | E(kin)+E(total)=13082.475 E(kin)=5840.538 temperature=2894.232 | | Etotal =7241.937 grad(E)=129.410 E(BOND)=2061.559 E(ANGL)=2634.141 | | E(DIHE)=0.000 E(IMPR)=889.791 E(VDW )=63.727 E(CDIH)=156.420 | | E(NOE )=1345.880 E(PLAN)=90.418 | ------------------------------------------------------------------------------- NBONDS: found 10349 intra-atom interactions NBONDS: found 10431 intra-atom interactions NBONDS: found 10575 intra-atom interactions NBONDS: found 10651 intra-atom interactions NBONDS: found 10628 intra-atom interactions NBONDS: found 10599 intra-atom interactions NBONDS: found 10592 intra-atom interactions --------------- step= 1900 at 3.80000 ps -------------------------------- | E(kin)+E(total)=13182.610 E(kin)=5894.569 temperature=2921.007 | | Etotal =7288.041 grad(E)=132.720 E(BOND)=2003.208 E(ANGL)=2771.708 | | E(DIHE)=0.000 E(IMPR)=793.085 E(VDW )=71.044 E(CDIH)=197.371 | | E(NOE )=1322.644 E(PLAN)=128.979 | ------------------------------------------------------------------------------- NBONDS: found 10612 intra-atom interactions NBONDS: found 10590 intra-atom interactions NBONDS: found 10577 intra-atom interactions NBONDS: found 10593 intra-atom interactions NBONDS: found 10576 intra-atom interactions NBONDS: found 10565 intra-atom interactions NBONDS: found 10500 intra-atom interactions NBONDS: found 10494 intra-atom interactions --------------- step= 2000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=13244.337 E(kin)=6085.863 temperature=3015.800 | | Etotal =7158.475 grad(E)=130.572 E(BOND)=1974.948 E(ANGL)=2605.623 | | E(DIHE)=0.000 E(IMPR)=824.275 E(VDW )=72.218 E(CDIH)=190.589 | | E(NOE )=1374.674 E(PLAN)=116.147 | ------------------------------------------------------------------------------- NBONDS: found 10464 intra-atom interactions NBONDS: found 10448 intra-atom interactions NBONDS: found 10451 intra-atom interactions NBONDS: found 10451 intra-atom interactions NBONDS: found 10463 intra-atom interactions NBONDS: found 10476 intra-atom interactions NBONDS: found 10389 intra-atom interactions --------------- step= 2100 at 4.20000 ps -------------------------------- | E(kin)+E(total)=13207.675 E(kin)=6277.838 temperature=3110.932 | | Etotal =6929.837 grad(E)=125.790 E(BOND)=2072.944 E(ANGL)=2427.533 | | E(DIHE)=0.000 E(IMPR)=660.880 E(VDW )=66.578 E(CDIH)=193.328 | | E(NOE )=1389.564 E(PLAN)=119.011 | ------------------------------------------------------------------------------- NBONDS: found 10396 intra-atom interactions NBONDS: found 10394 intra-atom interactions NBONDS: found 10371 intra-atom interactions NBONDS: found 10331 intra-atom interactions NBONDS: found 10360 intra-atom interactions NBONDS: found 10346 intra-atom interactions NBONDS: found 10346 intra-atom interactions NBONDS: found 10350 intra-atom interactions --------------- step= 2200 at 4.40000 ps -------------------------------- | E(kin)+E(total)=13154.494 E(kin)=5897.918 temperature=2922.666 | | Etotal =7256.576 grad(E)=133.842 E(BOND)=1903.125 E(ANGL)=2900.243 | | E(DIHE)=0.000 E(IMPR)=808.302 E(VDW )=61.629 E(CDIH)=172.021 | | E(NOE )=1290.109 E(PLAN)=121.147 | ------------------------------------------------------------------------------- NBONDS: found 10310 intra-atom interactions NBONDS: found 10209 intra-atom interactions NBONDS: found 10174 intra-atom interactions NBONDS: found 10137 intra-atom interactions NBONDS: found 10090 intra-atom interactions NBONDS: found 10034 intra-atom interactions NBONDS: found 10021 intra-atom interactions --------------- step= 2300 at 4.60000 ps -------------------------------- | E(kin)+E(total)=13100.066 E(kin)=6045.755 temperature=2995.925 | | Etotal =7054.312 grad(E)=130.662 E(BOND)=2099.761 E(ANGL)=2541.506 | | E(DIHE)=0.000 E(IMPR)=826.741 E(VDW )=59.015 E(CDIH)=188.327 | | E(NOE )=1213.528 E(PLAN)=125.433 | ------------------------------------------------------------------------------- NBONDS: found 9963 intra-atom interactions NBONDS: found 9892 intra-atom interactions NBONDS: found 9865 intra-atom interactions NBONDS: found 9832 intra-atom interactions NBONDS: found 9793 intra-atom interactions NBONDS: found 9771 intra-atom interactions NBONDS: found 9764 intra-atom interactions --------------- step= 2400 at 4.80000 ps -------------------------------- | E(kin)+E(total)=13043.004 E(kin)=6019.009 temperature=2982.672 | | Etotal =7023.995 grad(E)=129.632 E(BOND)=1888.132 E(ANGL)=2757.212 | | E(DIHE)=0.000 E(IMPR)=838.094 E(VDW )=57.254 E(CDIH)=155.676 | | E(NOE )=1212.222 E(PLAN)=115.407 | ------------------------------------------------------------------------------- NBONDS: found 9754 intra-atom interactions NBONDS: found 9678 intra-atom interactions NBONDS: found 9582 intra-atom interactions NBONDS: found 9537 intra-atom interactions NBONDS: found 9513 intra-atom interactions NBONDS: found 9418 intra-atom interactions NBONDS: found 9389 intra-atom interactions NBONDS: found 9402 intra-atom interactions NBONDS: found 9467 intra-atom interactions --------------- step= 2500 at 5.00000 ps -------------------------------- | E(kin)+E(total)=13018.079 E(kin)=6070.283 temperature=3008.080 | | Etotal =6947.796 grad(E)=129.778 E(BOND)=2004.581 E(ANGL)=2595.456 | | E(DIHE)=0.000 E(IMPR)=754.839 E(VDW )=52.945 E(CDIH)=168.616 | | E(NOE )=1251.836 E(PLAN)=119.524 | ------------------------------------------------------------------------------- NBONDS: found 9453 intra-atom interactions NBONDS: found 9479 intra-atom interactions NBONDS: found 9390 intra-atom interactions NBONDS: found 9433 intra-atom interactions NBONDS: found 9439 intra-atom interactions NBONDS: found 9434 intra-atom interactions NBONDS: found 9467 intra-atom interactions --------------- step= 2600 at 5.20000 ps -------------------------------- | E(kin)+E(total)=13121.392 E(kin)=5968.115 temperature=2957.452 | | Etotal =7153.277 grad(E)=127.877 E(BOND)=1874.742 E(ANGL)=2826.742 | | E(DIHE)=0.000 E(IMPR)=848.444 E(VDW )=53.228 E(CDIH)=205.428 | | E(NOE )=1259.738 E(PLAN)=84.954 | ------------------------------------------------------------------------------- NBONDS: found 9439 intra-atom interactions NBONDS: found 9424 intra-atom interactions NBONDS: found 9401 intra-atom interactions NBONDS: found 9375 intra-atom interactions NBONDS: found 9313 intra-atom interactions NBONDS: found 9232 intra-atom interactions NBONDS: found 9213 intra-atom interactions --------------- step= 2700 at 5.40000 ps -------------------------------- | E(kin)+E(total)=13251.384 E(kin)=5831.091 temperature=2889.550 | | Etotal =7420.293 grad(E)=132.288 E(BOND)=2024.579 E(ANGL)=2786.668 | | E(DIHE)=0.000 E(IMPR)=949.610 E(VDW )=54.124 E(CDIH)=170.370 | | E(NOE )=1309.111 E(PLAN)=125.831 | ------------------------------------------------------------------------------- NBONDS: found 9299 intra-atom interactions NBONDS: found 9279 intra-atom interactions NBONDS: found 9338 intra-atom interactions NBONDS: found 9294 intra-atom interactions NBONDS: found 9228 intra-atom interactions NBONDS: found 9182 intra-atom interactions --------------- step= 2800 at 5.60000 ps -------------------------------- | E(kin)+E(total)=13215.992 E(kin)=6244.006 temperature=3094.167 | | Etotal =6971.987 grad(E)=127.091 E(BOND)=1960.842 E(ANGL)=2708.888 | | E(DIHE)=0.000 E(IMPR)=709.289 E(VDW )=53.267 E(CDIH)=173.098 | | E(NOE )=1252.698 E(PLAN)=113.905 | ------------------------------------------------------------------------------- NBONDS: found 9238 intra-atom interactions NBONDS: found 9263 intra-atom interactions NBONDS: found 9231 intra-atom interactions NBONDS: found 9218 intra-atom interactions NBONDS: found 9253 intra-atom interactions NBONDS: found 9251 intra-atom interactions NBONDS: found 9260 intra-atom interactions --------------- step= 2900 at 5.80000 ps -------------------------------- | E(kin)+E(total)=13198.537 E(kin)=5805.057 temperature=2876.650 | | Etotal =7393.480 grad(E)=130.598 E(BOND)=2230.626 E(ANGL)=2491.831 | | E(DIHE)=0.000 E(IMPR)=845.157 E(VDW )=53.624 E(CDIH)=173.639 | | E(NOE )=1471.903 E(PLAN)=126.700 | ------------------------------------------------------------------------------- NBONDS: found 9262 intra-atom interactions NBONDS: found 9236 intra-atom interactions NBONDS: found 9289 intra-atom interactions NBONDS: found 9327 intra-atom interactions NBONDS: found 9352 intra-atom interactions NBONDS: found 9351 intra-atom interactions NBONDS: found 9373 intra-atom interactions --------------- step= 3000 at 6.00000 ps -------------------------------- | E(kin)+E(total)=13125.091 E(kin)=6064.477 temperature=3005.203 | | Etotal =7060.614 grad(E)=126.363 E(BOND)=1975.439 E(ANGL)=2644.639 | | E(DIHE)=0.000 E(IMPR)=815.526 E(VDW )=57.170 E(CDIH)=178.193 | | E(NOE )=1281.321 E(PLAN)=108.327 | ------------------------------------------------------------------------------- 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 9371 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=21278.496 E(kin)=6064.477 temperature=3005.203 | | Etotal =15214.019 grad(E)=309.707 E(BOND)=4938.596 E(ANGL)=6611.597 | | E(DIHE)=0.000 E(IMPR)=2038.815 E(VDW )=57.170 E(CDIH)=178.193 | | E(NOE )=1281.321 E(PLAN)=108.327 | ------------------------------------------------------------------------------- NBONDS: found 9418 intra-atom interactions NBONDS: found 9470 intra-atom interactions NBONDS: found 9517 intra-atom interactions NBONDS: found 9527 intra-atom interactions NBONDS: found 9555 intra-atom interactions NBONDS: found 9564 intra-atom interactions NBONDS: found 9546 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=14898.362 E(kin)=6401.364 temperature=3172.145 | | Etotal =8496.998 grad(E)=224.390 E(BOND)=2404.896 E(ANGL)=3282.695 | | E(DIHE)=0.000 E(IMPR)=877.395 E(VDW )=57.711 E(CDIH)=190.177 | | E(NOE )=1546.817 E(PLAN)=137.307 | ------------------------------------------------------------------------------- NBONDS: found 9563 intra-atom interactions NBONDS: found 9515 intra-atom interactions NBONDS: found 9545 intra-atom interactions NBONDS: found 9547 intra-atom interactions NBONDS: found 9581 intra-atom interactions NBONDS: found 9587 intra-atom interactions NBONDS: found 9607 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=13966.588 E(kin)=5749.997 temperature=2849.365 | | Etotal =8216.591 grad(E)=222.489 E(BOND)=2284.218 E(ANGL)=3249.906 | | E(DIHE)=0.000 E(IMPR)=880.093 E(VDW )=57.476 E(CDIH)=214.985 | | E(NOE )=1429.407 E(PLAN)=100.507 | ------------------------------------------------------------------------------- NBONDS: found 9614 intra-atom interactions NBONDS: found 9658 intra-atom interactions NBONDS: found 9688 intra-atom interactions NBONDS: found 9661 intra-atom interactions NBONDS: found 9639 intra-atom interactions NBONDS: found 9700 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=13883.629 E(kin)=6019.992 temperature=2983.159 | | Etotal =7863.637 grad(E)=208.727 E(BOND)=2080.277 E(ANGL)=3015.416 | | E(DIHE)=0.000 E(IMPR)=921.155 E(VDW )=58.357 E(CDIH)=148.685 | | E(NOE )=1508.076 E(PLAN)=131.670 | ------------------------------------------------------------------------------- NBONDS: found 9776 intra-atom interactions NBONDS: found 9736 intra-atom interactions NBONDS: found 9704 intra-atom interactions NBONDS: found 9747 intra-atom interactions NBONDS: found 9843 intra-atom interactions NBONDS: found 9850 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=13937.012 E(kin)=5869.618 temperature=2908.642 | | Etotal =8067.394 grad(E)=212.886 E(BOND)=2158.905 E(ANGL)=3348.959 | | E(DIHE)=0.000 E(IMPR)=798.987 E(VDW )=57.300 E(CDIH)=170.336 | | E(NOE )=1420.266 E(PLAN)=112.641 | ------------------------------------------------------------------------------- NBONDS: found 9833 intra-atom interactions NBONDS: found 9828 intra-atom interactions NBONDS: found 9846 intra-atom interactions NBONDS: found 9837 intra-atom interactions NBONDS: found 9840 intra-atom interactions NBONDS: found 9856 intra-atom interactions NBONDS: found 9940 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=13886.365 E(kin)=5970.577 temperature=2958.671 | | Etotal =7915.788 grad(E)=218.487 E(BOND)=2203.532 E(ANGL)=3000.409 | | E(DIHE)=0.000 E(IMPR)=965.298 E(VDW )=58.579 E(CDIH)=159.740 | | E(NOE )=1407.781 E(PLAN)=120.449 | ------------------------------------------------------------------------------- NBONDS: found 9904 intra-atom interactions NBONDS: found 9879 intra-atom interactions NBONDS: found 9870 intra-atom interactions NBONDS: found 9827 intra-atom interactions NBONDS: found 9776 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=13926.698 E(kin)=5856.348 temperature=2902.066 | | Etotal =8070.349 grad(E)=211.739 E(BOND)=2365.655 E(ANGL)=2818.704 | | E(DIHE)=0.000 E(IMPR)=915.702 E(VDW )=59.983 E(CDIH)=146.363 | | E(NOE )=1657.333 E(PLAN)=106.609 | ------------------------------------------------------------------------------- NBONDS: found 9751 intra-atom interactions NBONDS: found 9754 intra-atom interactions NBONDS: found 9759 intra-atom interactions NBONDS: found 9740 intra-atom interactions NBONDS: found 9711 intra-atom interactions NBONDS: found 9730 intra-atom interactions NBONDS: found 9632 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=13915.953 E(kin)=6060.388 temperature=3003.177 | | Etotal =7855.565 grad(E)=208.248 E(BOND)=2046.592 E(ANGL)=2855.117 | | E(DIHE)=0.000 E(IMPR)=976.201 E(VDW )=55.666 E(CDIH)=171.438 | | E(NOE )=1605.364 E(PLAN)=145.187 | ------------------------------------------------------------------------------- NBONDS: found 9639 intra-atom interactions NBONDS: found 9627 intra-atom interactions NBONDS: found 9634 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:16-Aug-96 18:00:53 created by user: X-PLOR>ATOM 1 P GUA 1 12.993 5.503 6.753 1.00 0.00 A X-PLOR>ATOM 2 O1P GUA 1 13.584 3.664 8.247 1.00 0.00 A X-PLOR>ATOM 3 O2P GUA 1 13.958 6.084 5.398 1.00 0.00 A X-PLOR>ATOM 4 O5' GUA 1 12.088 5.644 6.189 1.00 0.00 A X-PLOR>ATOM 5 H5T GUA 1 14.124 6.444 6.880 1.00 0.00 A X-PLOR>ATOM 6 O5T GUA 1 14.858 2.580 6.638 1.00 0.00 A X-PLOR>ATOM 7 C5' GUA 1 12.338 2.736 7.626 1.00 0.00 A X-PLOR>ATOM 8 H5' GUA 1 12.210 4.885 5.866 1.00 0.00 A X-PLOR>ATOM 9 H5'' GUA 1 9.562 3.540 8.351 1.00 0.00 A X-PLOR>ATOM 10 C4' GUA 1 10.600 4.978 5.063 1.00 0.00 A X-PLOR>ATOM 11 H4' GUA 1 10.983 4.733 5.925 1.00 0.00 A X-PLOR>ATOM 12 O4' GUA 1 11.213 3.244 5.832 1.00 0.00 A X-PLOR>ATOM 13 C1' GUA 1 12.096 2.923 4.693 1.00 0.00 A X-PLOR>ATOM 14 H1' GUA 1 11.747 2.982 4.911 1.00 0.00 A X-PLOR>ATOM 15 N9 GUA 1 11.353 4.793 3.837 1.00 0.00 A X-PLOR>ATOM 16 C4 GUA 1 12.775 4.369 3.147 1.00 0.00 A X-PLOR>ATOM 17 N3 GUA 1 12.290 3.489 2.603 1.00 0.00 A X-PLOR>ATOM 18 C2 GUA 1 11.587 3.259 2.419 1.00 0.00 A X-PLOR>ATOM 19 N2 GUA 1 11.785 3.290 1.323 1.00 0.00 A X-PLOR>ATOM 20 H21 GUA 1 12.074 1.214 2.665 1.00 0.00 A X-PLOR>ATOM 21 H22 GUA 1 9.504 1.591 3.736 1.00 0.00 A X-PLOR>ATOM 22 N1 GUA 1 10.847 3.459 2.493 1.00 0.00 A X-PLOR>ATOM 23 H1 GUA 1 10.419 3.470 0.629 1.00 0.00 A X-PLOR>ATOM 24 C6 GUA 1 11.578 3.976 0.905 1.00 0.00 A X-PLOR>ATOM 25 O6 GUA 1 9.755 3.948 0.768 1.00 0.00 A X-PLOR>ATOM 26 C5 GUA 1 11.342 5.755 1.646 1.00 0.00 A X-PLOR>ATOM 27 N7 GUA 1 12.006 4.586 2.832 1.00 0.00 A X-PLOR>ATOM 28 C8 GUA 1 12.648 2.917 3.435 1.00 0.00 A X-PLOR>ATOM 29 H8 GUA 1 12.014 3.982 4.118 1.00 0.00 A X-PLOR>ATOM 30 C2' GUA 1 10.526 2.990 5.563 1.00 0.00 A X-PLOR>ATOM 31 H2' GUA 1 9.690 3.074 4.268 1.00 0.00 A X-PLOR>ATOM 32 O2' GUA 1 10.656 2.303 6.075 1.00 0.00 A X-PLOR>ATOM 33 HO2' GUA 1 11.883 1.841 5.529 1.00 0.00 A X-PLOR>ATOM 34 C3' GUA 1 9.620 2.334 7.034 1.00 0.00 A X-PLOR>ATOM 35 H3' GUA 1 9.892 3.032 5.358 1.00 0.00 A X-PLOR>ATOM 36 O3' GUA 1 8.977 3.823 7.413 1.00 0.00 A X-PLOR>ATOM 37 P GUA 2 11.008 2.117 7.582 1.00 0.00 A X-PLOR>ATOM 38 O1P GUA 2 9.346 5.091 6.847 1.00 0.00 A X-PLOR>ATOM 39 O2P GUA 2 10.810 -0.842 8.184 1.00 0.00 A X-PLOR>ATOM 40 O5' GUA 2 10.384 0.931 6.409 1.00 0.00 A X-PLOR>ATOM 41 C5' GUA 2 9.874 1.723 6.409 1.00 0.00 A X-PLOR>ATOM 42 H5' GUA 2 9.687 1.877 6.431 1.00 0.00 A X-PLOR>ATOM 43 H5'' GUA 2 9.419 2.681 5.606 1.00 0.00 A X-PLOR>ATOM 44 C4' GUA 2 7.880 1.842 6.160 1.00 0.00 A X-PLOR>ATOM 45 H4' GUA 2 10.417 0.777 5.912 1.00 0.00 A X-PLOR>ATOM 46 O4' GUA 2 10.127 0.449 4.897 1.00 0.00 A X-PLOR>ATOM 47 C1' GUA 2 9.374 0.177 4.830 1.00 0.00 A X-PLOR>ATOM 48 H1' GUA 2 8.942 1.874 4.326 1.00 0.00 A X-PLOR>ATOM 49 N9 GUA 2 9.579 1.029 4.707 1.00 0.00 A X-PLOR>ATOM 50 C4 GUA 2 11.053 0.215 2.384 1.00 0.00 A X-PLOR>ATOM 51 N3 GUA 2 10.174 2.638 2.152 1.00 0.00 A X-PLOR>ATOM 52 C2 GUA 2 10.419 1.336 1.615 1.00 0.00 A X-PLOR>ATOM 53 N2 GUA 2 8.564 1.292 1.718 1.00 0.00 A X-PLOR>ATOM 54 H21 GUA 2 9.003 0.244 1.852 1.00 0.00 A X-PLOR>ATOM 55 H22 GUA 2 8.856 1.673 1.118 1.00 0.00 A X-PLOR>ATOM 56 N1 GUA 2 8.648 2.727 1.296 1.00 0.00 A X-PLOR>ATOM 57 H1 GUA 2 8.067 1.659 1.156 1.00 0.00 A X-PLOR>ATOM 58 C6 GUA 2 9.084 3.934 1.107 1.00 0.00 A X-PLOR>ATOM 59 O6 GUA 2 7.877 3.882 1.203 1.00 0.00 A X-PLOR>ATOM 60 C5 GUA 2 9.876 2.285 3.504 1.00 0.00 A X-PLOR>ATOM 61 N7 GUA 2 9.302 2.281 4.244 1.00 0.00 A X-PLOR>ATOM 62 C8 GUA 2 8.438 3.179 4.646 1.00 0.00 A X-PLOR>ATOM 63 H8 GUA 2 8.597 3.449 3.487 1.00 0.00 A X-PLOR>ATOM 64 C2' GUA 2 7.642 1.059 5.226 1.00 0.00 A X-PLOR>ATOM 65 H2' GUA 2 8.403 -0.294 4.293 1.00 0.00 A X-PLOR>ATOM 66 O2' GUA 2 7.768 0.155 6.116 1.00 0.00 A X-PLOR>ATOM 67 HO2' GUA 2 8.964 -0.626 4.959 1.00 0.00 A X-PLOR>ATOM 68 C3' GUA 2 7.716 2.170 5.200 1.00 0.00 A X-PLOR>ATOM 69 H3' GUA 2 8.474 1.892 4.573 1.00 0.00 A X-PLOR>ATOM 70 O3' GUA 2 8.888 0.429 5.564 1.00 0.00 A X-PLOR>ATOM 71 P CYT 3 8.980 -0.901 6.576 1.00 0.00 A X-PLOR>ATOM 72 O1P CYT 3 9.581 -1.732 7.094 1.00 0.00 A X-PLOR>ATOM 73 O2P CYT 3 7.978 -1.149 8.056 1.00 0.00 A X-PLOR>ATOM 74 O5' CYT 3 7.917 -2.370 6.793 1.00 0.00 A X-PLOR>ATOM 75 C5' CYT 3 8.445 -2.095 6.345 1.00 0.00 A X-PLOR>ATOM 76 H5' CYT 3 6.678 -0.578 6.302 1.00 0.00 A X-PLOR>ATOM 77 H5'' CYT 3 8.638 -2.685 5.386 1.00 0.00 A X-PLOR>ATOM 78 C4' CYT 3 7.493 -2.521 5.877 1.00 0.00 A X-PLOR>ATOM 79 H4' CYT 3 7.606 -2.440 5.720 1.00 0.00 A X-PLOR>ATOM 80 O4' CYT 3 8.050 -2.062 3.925 1.00 0.00 A X-PLOR>ATOM 81 C1' CYT 3 8.084 -2.064 3.839 1.00 0.00 A X-PLOR>ATOM 82 H1' CYT 3 8.137 -1.223 3.212 1.00 0.00 A X-PLOR>ATOM 83 N1 CYT 3 7.768 -1.016 3.747 1.00 0.00 A X-PLOR>ATOM 84 C6 CYT 3 6.774 0.258 4.617 1.00 0.00 A X-PLOR>ATOM 85 H6 CYT 3 7.616 -0.738 4.133 1.00 0.00 A X-PLOR>ATOM 86 C2 CYT 3 7.874 0.015 2.795 1.00 0.00 A X-PLOR>ATOM 87 O2 CYT 3 8.109 -1.657 1.846 1.00 0.00 A X-PLOR>ATOM 88 N3 CYT 3 6.681 2.278 2.332 1.00 0.00 A X-PLOR>ATOM 89 C4 CYT 3 6.739 1.983 2.633 1.00 0.00 A X-PLOR>ATOM 90 N4 CYT 3 7.231 1.660 0.823 1.00 0.00 A X-PLOR>ATOM 91 H41 CYT 3 6.571 2.308 0.827 1.00 0.00 A X-PLOR>ATOM 92 H42 CYT 3 6.745 1.179 0.459 1.00 0.00 A X-PLOR>ATOM 93 C5 CYT 3 7.583 1.559 2.684 1.00 0.00 A X-PLOR>ATOM 94 H5 CYT 3 6.965 1.150 3.515 1.00 0.00 A X-PLOR>ATOM 95 C2' CYT 3 6.166 -1.328 4.984 1.00 0.00 A X-PLOR>ATOM 96 H2' CYT 3 5.818 -2.108 2.981 1.00 0.00 A X-PLOR>ATOM 97 O2' CYT 3 7.679 -4.028 3.090 1.00 0.00 A X-PLOR>ATOM 98 HO2' CYT 3 7.164 -2.757 4.683 1.00 0.00 A X-PLOR>ATOM 99 C3' CYT 3 7.346 -2.530 5.288 1.00 0.00 A X-PLOR>ATOM 100 H3' CYT 3 7.542 -2.524 4.010 1.00 0.00 A X-PLOR>ATOM 101 O3' CYT 3 7.882 -3.106 4.888 1.00 0.00 A X-PLOR>ATOM 102 P ADE 4 6.897 -4.356 5.711 1.00 0.00 A X-PLOR>ATOM 103 O1P ADE 4 6.287 -4.240 6.642 1.00 0.00 A X-PLOR>ATOM 104 O2P ADE 4 8.123 -6.113 4.559 1.00 0.00 A X-PLOR>ATOM 105 O5' ADE 4 6.426 -3.747 4.440 1.00 0.00 A X-PLOR>ATOM 106 C5' ADE 4 5.595 -4.115 4.685 1.00 0.00 A X-PLOR>ATOM 107 H5' ADE 4 6.525 -4.617 3.429 1.00 0.00 A X-PLOR>ATOM 108 H5'' ADE 4 6.270 -4.799 4.399 1.00 0.00 A X-PLOR>ATOM 109 C4' ADE 4 4.866 -4.125 4.271 1.00 0.00 A X-PLOR>ATOM 110 H4' ADE 4 4.715 -3.823 4.404 1.00 0.00 A X-PLOR>ATOM 111 O4' ADE 4 4.843 -4.167 3.421 1.00 0.00 A X-PLOR>ATOM 112 C1' ADE 4 5.214 -2.914 2.209 1.00 0.00 A X-PLOR>ATOM 113 H1' ADE 4 6.039 -3.605 1.536 1.00 0.00 A X-PLOR>ATOM 114 N9 ADE 4 4.589 -2.236 2.709 1.00 0.00 A X-PLOR>ATOM 115 C4 ADE 4 5.669 -1.614 1.364 1.00 0.00 A X-PLOR>ATOM 116 N3 ADE 4 5.359 -2.110 0.311 1.00 0.00 A X-PLOR>ATOM 117 C2 ADE 4 5.372 -3.468 -0.356 1.00 0.00 A X-PLOR>ATOM 118 H2 ADE 4 4.539 -2.340 -0.025 1.00 0.00 A X-PLOR>ATOM 119 N1 ADE 4 4.376 -0.021 1.045 1.00 0.00 A X-PLOR>ATOM 120 C6 ADE 4 4.980 0.542 1.676 1.00 0.00 A X-PLOR>ATOM 121 N6 ADE 4 4.739 1.923 0.179 1.00 0.00 A X-PLOR>ATOM 122 H61 ADE 4 5.095 0.973 0.269 1.00 0.00 A X-PLOR>ATOM 123 H62 ADE 4 3.416 0.858 0.353 1.00 0.00 A X-PLOR>ATOM 124 C5 ADE 4 4.910 -0.982 2.683 1.00 0.00 A X-PLOR>ATOM 125 N7 ADE 4 4.479 -1.018 3.068 1.00 0.00 A X-PLOR>ATOM 126 C8 ADE 4 6.033 -2.575 2.318 1.00 0.00 A X-PLOR>ATOM 127 H8 ADE 4 5.132 -2.364 2.555 1.00 0.00 A X-PLOR>ATOM 128 C2' ADE 4 4.718 -4.483 2.125 1.00 0.00 A X-PLOR>ATOM 129 H2' ADE 4 3.520 -3.502 2.159 1.00 0.00 A X-PLOR>ATOM 130 O2' ADE 4 4.581 -4.429 1.920 1.00 0.00 A X-PLOR>ATOM 131 HO2' ADE 4 6.348 -5.184 1.381 1.00 0.00 A X-PLOR>ATOM 132 C3' ADE 4 4.345 -4.681 3.683 1.00 0.00 A X-PLOR>ATOM 133 H3' ADE 4 5.047 -4.303 2.821 1.00 0.00 A X-PLOR>ATOM 134 O3' ADE 4 5.646 -6.079 1.792 1.00 0.00 A X-PLOR>ATOM 135 P GUA 5 4.405 -6.702 4.042 1.00 0.00 A X-PLOR>ATOM 136 O1P GUA 5 4.911 -7.429 3.168 1.00 0.00 A X-PLOR>ATOM 137 O2P GUA 5 4.247 -6.667 4.505 1.00 0.00 A X-PLOR>ATOM 138 O5' GUA 5 3.477 -5.250 2.433 1.00 0.00 A X-PLOR>ATOM 139 C5' GUA 5 2.958 -5.851 2.950 1.00 0.00 A X-PLOR>ATOM 140 H5' GUA 5 3.757 -4.975 2.604 1.00 0.00 A X-PLOR>ATOM 141 H5'' GUA 5 3.318 -5.354 2.241 1.00 0.00 A X-PLOR>ATOM 142 C4' GUA 5 3.563 -6.453 0.996 1.00 0.00 A X-PLOR>ATOM 143 H4' GUA 5 2.863 -5.946 1.085 1.00 0.00 A X-PLOR>ATOM 144 O4' GUA 5 2.592 -5.040 -0.416 1.00 0.00 A X-PLOR>ATOM 145 C1' GUA 5 2.192 -4.688 0.904 1.00 0.00 A X-PLOR>ATOM 146 H1' GUA 5 2.191 -4.600 1.480 1.00 0.00 A X-PLOR>ATOM 147 N9 GUA 5 2.084 -3.875 1.651 1.00 0.00 A X-PLOR>ATOM 148 C4 GUA 5 2.209 -3.186 2.237 1.00 0.00 A X-PLOR>ATOM 149 N3 GUA 5 2.259 -4.022 -2.206 1.00 0.00 A X-PLOR>ATOM 150 C2 GUA 5 1.763 -1.433 -0.818 1.00 0.00 A X-PLOR>ATOM 151 N2 GUA 5 2.256 -3.215 -1.746 1.00 0.00 A X-PLOR>ATOM 152 H21 GUA 5 1.291 -3.024 -2.757 1.00 0.00 A X-PLOR>ATOM 153 H22 GUA 5 1.739 -2.188 -2.312 1.00 0.00 A X-PLOR>ATOM 154 N1 GUA 5 2.721 -0.930 -1.425 1.00 0.00 A X-PLOR>ATOM 155 H1 GUA 5 2.686 0.283 -1.017 1.00 0.00 A X-PLOR>ATOM 156 C6 GUA 5 1.536 -0.104 2.100 1.00 0.00 A X-PLOR>ATOM 157 O6 GUA 5 1.895 1.319 1.157 1.00 0.00 A X-PLOR>ATOM 158 C5 GUA 5 2.227 -1.721 1.813 1.00 0.00 A X-PLOR>ATOM 159 N7 GUA 5 2.465 -3.066 2.178 1.00 0.00 A X-PLOR>ATOM 160 C8 GUA 5 3.304 -3.924 0.748 1.00 0.00 A X-PLOR>ATOM 161 H8 GUA 5 3.075 -3.298 1.791 1.00 0.00 A X-PLOR>ATOM 162 C2' GUA 5 1.953 -5.304 0.383 1.00 0.00 A X-PLOR>ATOM 163 H2' GUA 5 0.974 -4.714 0.458 1.00 0.00 A X-PLOR>ATOM 164 O2' GUA 5 2.322 -5.666 -0.444 1.00 0.00 A X-PLOR>ATOM 165 HO2' GUA 5 2.132 -5.791 1.666 1.00 0.00 A X-PLOR>ATOM 166 C3' GUA 5 2.453 -6.427 1.084 1.00 0.00 A X-PLOR>ATOM 167 H3' GUA 5 2.717 -5.084 0.342 1.00 0.00 A X-PLOR>ATOM 168 O3' GUA 5 1.660 -5.962 1.112 1.00 0.00 A X-PLOR>ATOM 169 P GUA 6 1.603 -7.760 0.299 1.00 0.00 A X-PLOR>ATOM 170 O1P GUA 6 1.840 -8.060 0.615 1.00 0.00 A X-PLOR>ATOM 171 O2P GUA 6 1.537 -8.009 2.606 1.00 0.00 A X-PLOR>ATOM 172 O5' GUA 6 0.144 -7.237 0.233 1.00 0.00 A X-PLOR>ATOM 173 C5' GUA 6 0.293 -6.846 -1.059 1.00 0.00 A X-PLOR>ATOM 174 H5' GUA 6 0.070 -6.217 0.420 1.00 0.00 A X-PLOR>ATOM 175 H5'' GUA 6 1.067 -6.790 -1.167 1.00 0.00 A X-PLOR>ATOM 176 C4' GUA 6 0.145 -6.345 -2.445 1.00 0.00 A X-PLOR>ATOM 177 H4' GUA 6 -0.522 -6.595 -0.552 1.00 0.00 A X-PLOR>ATOM 178 O4' GUA 6 -0.448 -4.666 -1.541 1.00 0.00 A X-PLOR>ATOM 179 C1' GUA 6 -0.818 -4.685 -1.426 1.00 0.00 A X-PLOR>ATOM 180 H1' GUA 6 0.496 -4.752 -1.648 1.00 0.00 A X-PLOR>ATOM 181 N9 GUA 6 -0.445 -4.121 -1.058 1.00 0.00 A X-PLOR>ATOM 182 C4 GUA 6 -0.174 -2.441 0.812 1.00 0.00 A X-PLOR>ATOM 183 N3 GUA 6 -0.195 -3.009 -1.811 1.00 0.00 A X-PLOR>ATOM 184 C2 GUA 6 -0.751 -2.376 -2.129 1.00 0.00 A X-PLOR>ATOM 185 N2 GUA 6 -1.079 -1.757 -3.113 1.00 0.00 A X-PLOR>ATOM 186 H21 GUA 6 -1.185 -1.585 -2.556 1.00 0.00 A X-PLOR>ATOM 187 H22 GUA 6 -0.476 -0.218 -1.770 1.00 0.00 A X-PLOR>ATOM 188 N1 GUA 6 -0.245 -0.448 -0.889 1.00 0.00 A X-PLOR>ATOM 189 H1 GUA 6 0.177 0.337 -0.735 1.00 0.00 A X-PLOR>ATOM 190 C6 GUA 6 0.118 0.285 0.769 1.00 0.00 A X-PLOR>ATOM 191 O6 GUA 6 -0.238 0.226 0.506 1.00 0.00 A X-PLOR>ATOM 192 C5 GUA 6 -0.259 -2.345 0.089 1.00 0.00 A X-PLOR>ATOM 193 N7 GUA 6 -0.101 -2.544 2.246 1.00 0.00 A X-PLOR>ATOM 194 C8 GUA 6 -0.247 -4.027 0.831 1.00 0.00 A X-PLOR>ATOM 195 H8 GUA 6 0.456 -3.249 -0.470 1.00 0.00 A X-PLOR>ATOM 196 C2' GUA 6 -1.227 -4.752 -0.676 1.00 0.00 A X-PLOR>ATOM 197 H2' GUA 6 -1.833 -3.914 -0.503 1.00 0.00 A X-PLOR>ATOM 198 O2' GUA 6 -1.079 -3.983 -0.867 1.00 0.00 A X-PLOR>ATOM 199 HO2' GUA 6 -1.080 -4.263 -1.652 1.00 0.00 A X-PLOR>ATOM 200 C3' GUA 6 -1.081 -5.961 -0.353 1.00 0.00 A X-PLOR>ATOM 201 H3' GUA 6 -0.533 -4.856 0.472 1.00 0.00 A X-PLOR>ATOM 202 O3' GUA 6 -1.058 -5.977 -1.243 1.00 0.00 A X-PLOR>ATOM 203 P GUA 7 -1.533 -7.102 -2.712 1.00 0.00 A X-PLOR>ATOM 204 O1P GUA 7 -1.450 -7.671 -3.307 1.00 0.00 A X-PLOR>ATOM 205 O2P GUA 7 -1.440 -7.987 -1.239 1.00 0.00 A X-PLOR>ATOM 206 O5' GUA 7 -2.578 -5.738 0.540 1.00 0.00 A X-PLOR>ATOM 207 C5' GUA 7 -1.788 -5.646 -2.180 1.00 0.00 A X-PLOR>ATOM 208 H5' GUA 7 -2.112 -4.765 -2.387 1.00 0.00 A X-PLOR>ATOM 209 H5'' GUA 7 -2.018 -5.216 2.176 1.00 0.00 A X-PLOR>ATOM 210 C4' GUA 7 -3.065 -5.599 -2.153 1.00 0.00 A X-PLOR>ATOM 211 H4' GUA 7 -3.257 -4.549 -1.770 1.00 0.00 A X-PLOR>ATOM 212 O4' GUA 7 -3.450 -3.560 -3.056 1.00 0.00 A X-PLOR>ATOM 213 C1' GUA 7 -3.507 -3.434 -3.750 1.00 0.00 A X-PLOR>ATOM 214 H1' GUA 7 -2.635 -2.715 -1.394 1.00 0.00 A X-PLOR>ATOM 215 N9 GUA 7 -3.139 -3.470 -2.607 1.00 0.00 A X-PLOR>ATOM 216 C4 GUA 7 -3.107 -2.174 -3.419 1.00 0.00 A X-PLOR>ATOM 217 N3 GUA 7 -3.277 -1.577 -2.112 1.00 0.00 A X-PLOR>ATOM 218 C2 GUA 7 -2.848 -0.545 -3.670 1.00 0.00 A X-PLOR>ATOM 219 N2 GUA 7 -3.642 0.584 -4.551 1.00 0.00 A X-PLOR>ATOM 220 H21 GUA 7 -2.373 -0.732 -2.717 1.00 0.00 A X-PLOR>ATOM 221 H22 GUA 7 -2.528 0.837 -2.368 1.00 0.00 A X-PLOR>ATOM 222 N1 GUA 7 -3.059 0.284 -2.324 1.00 0.00 A X-PLOR>ATOM 223 H1 GUA 7 -2.020 0.855 -2.095 1.00 0.00 A X-PLOR>ATOM 224 C6 GUA 7 -2.575 -0.915 -4.145 1.00 0.00 A X-PLOR>ATOM 225 O6 GUA 7 -2.492 1.573 1.461 1.00 0.00 A X-PLOR>ATOM 226 C5 GUA 7 -3.286 -2.015 -4.289 1.00 0.00 A X-PLOR>ATOM 227 N7 GUA 7 -3.021 -2.979 -0.181 1.00 0.00 A X-PLOR>ATOM 228 C8 GUA 7 -2.586 -3.560 0.109 1.00 0.00 A X-PLOR>ATOM 229 H8 GUA 7 -2.329 -3.863 -0.450 1.00 0.00 A X-PLOR>ATOM 230 C2' GUA 7 -4.156 -3.038 -2.979 1.00 0.00 A X-PLOR>ATOM 231 H2' GUA 7 -3.963 -3.273 -2.201 1.00 0.00 A X-PLOR>ATOM 232 O2' GUA 7 -3.901 -4.198 -3.297 1.00 0.00 A X-PLOR>ATOM 233 HO2' GUA 7 -3.172 -3.860 -3.400 1.00 0.00 A X-PLOR>ATOM 234 C3' GUA 7 -3.317 -5.337 -3.098 1.00 0.00 A X-PLOR>ATOM 235 H3' GUA 7 -3.539 -4.328 -1.503 1.00 0.00 A X-PLOR>ATOM 236 O3' GUA 7 -4.115 -4.061 -1.277 1.00 0.00 A X-PLOR>ATOM 237 P CYT 8 -5.150 -6.153 -4.340 1.00 0.00 A X-PLOR>ATOM 238 O1P CYT 8 -5.102 -5.268 3.036 1.00 0.00 A X-PLOR>ATOM 239 O2P CYT 8 -5.329 -5.048 -4.485 1.00 0.00 A X-PLOR>ATOM 240 O5' CYT 8 -5.998 -4.484 -2.584 1.00 0.00 A X-PLOR>ATOM 241 C5' CYT 8 -6.921 -6.141 -2.167 1.00 0.00 A X-PLOR>ATOM 242 H5' CYT 8 -6.184 -6.466 -2.350 1.00 0.00 A X-PLOR>ATOM 243 H5'' CYT 8 -6.396 -5.579 -2.062 1.00 0.00 A X-PLOR>ATOM 244 C4' CYT 8 -6.577 -6.846 -0.051 1.00 0.00 A X-PLOR>ATOM 245 H4' CYT 8 -6.678 -6.070 0.496 1.00 0.00 A X-PLOR>ATOM 246 O4' CYT 8 -6.445 -5.856 1.381 1.00 0.00 A X-PLOR>ATOM 247 C1' CYT 8 -6.300 -6.391 0.723 1.00 0.00 A X-PLOR>ATOM 248 H1' CYT 8 -7.120 -4.611 -1.353 1.00 0.00 A X-PLOR>ATOM 249 N1 CYT 8 -5.699 -5.843 0.014 1.00 0.00 A X-PLOR>ATOM 250 C6 CYT 8 -5.490 -5.767 -2.885 1.00 0.00 A X-PLOR>ATOM 251 H6 CYT 8 -4.924 -4.086 0.578 1.00 0.00 A X-PLOR>ATOM 252 C2 CYT 8 -5.457 -6.936 -1.388 1.00 0.00 A X-PLOR>ATOM 253 O2 CYT 8 -5.767 -7.468 -1.132 1.00 0.00 A X-PLOR>ATOM 254 N3 CYT 8 -5.310 -6.737 -0.829 1.00 0.00 A X-PLOR>ATOM 255 C4 CYT 8 -5.086 -5.792 1.561 1.00 0.00 A X-PLOR>ATOM 256 N4 CYT 8 -4.747 -6.912 -2.320 1.00 0.00 A X-PLOR>ATOM 257 H41 CYT 8 -4.593 -7.241 -3.595 1.00 0.00 A X-PLOR>ATOM 258 H42 CYT 8 -5.187 -7.796 -3.247 1.00 0.00 A X-PLOR>ATOM 259 C5 CYT 8 -4.461 -5.454 -0.378 1.00 0.00 A X-PLOR>ATOM 260 H5 CYT 8 -4.418 -4.209 -0.008 1.00 0.00 A X-PLOR>ATOM 261 C2' CYT 8 -6.865 -5.118 2.462 1.00 0.00 A X-PLOR>ATOM 262 H2' CYT 8 -6.722 -5.346 0.991 1.00 0.00 A X-PLOR>ATOM 263 O2' CYT 8 -7.804 -6.326 -1.857 1.00 0.00 A X-PLOR>ATOM 264 HO2' CYT 8 -7.968 -5.746 -2.430 1.00 0.00 A X-PLOR>ATOM 265 C3' CYT 8 -6.827 -5.640 1.306 1.00 0.00 A X-PLOR>ATOM 266 H3' CYT 8 -6.890 -6.418 -0.542 1.00 0.00 A X-PLOR>ATOM 267 O3' CYT 8 -7.902 -6.373 -1.696 1.00 0.00 A X-PLOR>ATOM 268 P URI 9 -9.085 -6.554 0.248 1.00 0.00 A X-PLOR>ATOM 269 O1P URI 9 -8.970 -7.634 0.478 1.00 0.00 A X-PLOR>ATOM 270 O2P URI 9 -8.794 -7.517 -1.335 1.00 0.00 A X-PLOR>ATOM 271 O5' URI 9 -9.069 -5.733 0.987 1.00 0.00 A X-PLOR>ATOM 272 C5' URI 9 -10.285 -6.460 0.744 1.00 0.00 A X-PLOR>ATOM 273 H5' URI 9 -11.032 -5.861 -1.373 1.00 0.00 A X-PLOR>ATOM 274 H5'' URI 9 -9.676 -5.843 -0.512 1.00 0.00 A X-PLOR>ATOM 275 C4' URI 9 -10.144 -4.613 3.024 1.00 0.00 A X-PLOR>ATOM 276 H4' URI 9 -11.180 -5.490 -1.376 1.00 0.00 A X-PLOR>ATOM 277 O4' URI 9 -11.496 -3.992 -0.823 1.00 0.00 A X-PLOR>ATOM 278 C1' URI 9 -10.500 -4.316 0.517 1.00 0.00 A X-PLOR>ATOM 279 H1' URI 9 -10.378 -4.422 0.497 1.00 0.00 A X-PLOR>ATOM 280 N1 URI 9 -9.622 -3.636 1.790 1.00 0.00 A X-PLOR>ATOM 281 C6 URI 9 -8.058 -4.566 3.150 1.00 0.00 A X-PLOR>ATOM 282 H6 URI 9 -8.390 -5.145 -0.335 1.00 0.00 A X-PLOR>ATOM 283 C2 URI 9 -10.032 -6.202 0.174 1.00 0.00 A X-PLOR>ATOM 284 O2 URI 9 -10.408 -4.291 -1.888 1.00 0.00 A X-PLOR>ATOM 285 N3 URI 9 -9.075 -5.913 1.831 1.00 0.00 A X-PLOR>ATOM 286 H3 URI 9 -9.734 -7.106 2.099 1.00 0.00 A X-PLOR>ATOM 287 C4 URI 9 -8.004 -5.319 1.889 1.00 0.00 A X-PLOR>ATOM 288 O4 URI 9 -8.293 -6.394 2.995 1.00 0.00 A X-PLOR>ATOM 289 C5 URI 9 -8.580 -4.555 -0.321 1.00 0.00 A X-PLOR>ATOM 290 H5 URI 9 -6.955 -4.381 1.497 1.00 0.00 A X-PLOR>ATOM 291 C2' URI 9 -10.610 -4.259 2.663 1.00 0.00 A X-PLOR>ATOM 292 H2' URI 9 -11.484 -3.619 0.498 1.00 0.00 A X-PLOR>ATOM 293 O2' URI 9 -10.435 -4.023 2.622 1.00 0.00 A X-PLOR>ATOM 294 HO2' URI 9 -11.015 -2.876 3.586 1.00 0.00 A X-PLOR>ATOM 295 C3' URI 9 -11.496 -4.823 -0.807 1.00 0.00 A X-PLOR>ATOM 296 H3' URI 9 -11.359 -5.113 1.034 1.00 0.00 A X-PLOR>ATOM 297 O3' URI 9 -11.499 -4.389 -0.022 1.00 0.00 A X-PLOR>ATOM 298 P CYT 10 -12.159 -5.774 4.362 1.00 0.00 A X-PLOR>ATOM 299 O1P CYT 10 -12.826 -6.050 3.789 1.00 0.00 A X-PLOR>ATOM 300 O2P CYT 10 -12.780 -6.149 2.165 1.00 0.00 A X-PLOR>ATOM 301 O5' CYT 10 -12.698 -4.573 2.996 1.00 0.00 A X-PLOR>ATOM 302 C5' CYT 10 -13.113 -4.070 3.810 1.00 0.00 A X-PLOR>ATOM 303 H5' CYT 10 -14.243 -4.207 -0.165 1.00 0.00 A X-PLOR>ATOM 304 H5'' CYT 10 -14.436 -4.769 2.319 1.00 0.00 A X-PLOR>ATOM 305 C4' CYT 10 -15.019 -2.347 0.038 1.00 0.00 A X-PLOR>ATOM 306 H4' CYT 10 -13.756 -2.143 3.963 1.00 0.00 A X-PLOR>ATOM 307 O4' CYT 10 -15.441 -3.149 0.919 1.00 0.00 A X-PLOR>ATOM 308 C1' CYT 10 -14.004 -2.427 0.149 1.00 0.00 A X-PLOR>ATOM 309 H1' CYT 10 -12.644 -2.537 5.804 1.00 0.00 A X-PLOR>ATOM 310 N1 CYT 10 -14.107 -3.273 3.725 1.00 0.00 A X-PLOR>ATOM 311 C6 CYT 10 -15.252 -3.790 1.101 1.00 0.00 A X-PLOR>ATOM 312 H6 CYT 10 -13.996 -3.513 2.968 1.00 0.00 A X-PLOR>ATOM 313 C2 CYT 10 -15.374 -4.588 1.931 1.00 0.00 A X-PLOR>ATOM 314 O2 CYT 10 -15.542 -3.061 3.022 1.00 0.00 A X-PLOR>ATOM 315 N3 CYT 10 -14.784 -4.555 4.765 1.00 0.00 A X-PLOR>ATOM 316 C4 CYT 10 -14.985 -3.447 5.836 1.00 0.00 A X-PLOR>ATOM 317 N4 CYT 10 -14.098 -5.018 5.757 1.00 0.00 A X-PLOR>ATOM 318 H41 CYT 10 -15.916 -3.970 -2.297 1.00 0.00 A X-PLOR>ATOM 319 H42 CYT 10 -15.837 -4.931 4.384 1.00 0.00 A X-PLOR>ATOM 320 C5 CYT 10 -14.502 -3.324 5.345 1.00 0.00 A X-PLOR>ATOM 321 H5 CYT 10 -16.125 -1.723 -1.408 1.00 0.00 A X-PLOR>ATOM 322 C2' CYT 10 -12.615 -2.375 3.949 1.00 0.00 A X-PLOR>ATOM 323 H2' CYT 10 -12.114 -2.458 2.913 1.00 0.00 A X-PLOR>ATOM 324 O2' CYT 10 -13.251 -1.435 2.814 1.00 0.00 A X-PLOR>ATOM 325 HO2' CYT 10 -14.088 -1.229 4.482 1.00 0.00 A X-PLOR>ATOM 326 C3' CYT 10 -14.434 -1.929 0.843 1.00 0.00 A X-PLOR>ATOM 327 H3' CYT 10 -14.123 -2.242 0.839 1.00 0.00 A X-PLOR>ATOM 328 O3' CYT 10 -13.884 -2.913 3.991 1.00 0.00 A X-PLOR>ATOM 329 P ADE 11 -15.871 -1.767 1.946 1.00 0.00 A X-PLOR>ATOM 330 O1P ADE 11 -16.630 -1.948 0.275 1.00 0.00 A X-PLOR>ATOM 331 O2P ADE 11 -17.655 -2.163 -0.129 1.00 0.00 A X-PLOR>ATOM 332 O5' ADE 11 -14.638 -0.797 3.475 1.00 0.00 A X-PLOR>ATOM 333 C5' ADE 11 -15.195 0.846 2.592 1.00 0.00 A X-PLOR>ATOM 334 H5' ADE 11 -16.101 0.844 2.355 1.00 0.00 A X-PLOR>ATOM 335 H5'' ADE 11 -15.177 1.326 1.932 1.00 0.00 A X-PLOR>ATOM 336 C4' ADE 11 -14.383 0.233 3.314 1.00 0.00 A X-PLOR>ATOM 337 H4' ADE 11 -14.346 0.648 1.350 1.00 0.00 A X-PLOR>ATOM 338 O4' ADE 11 -14.641 0.407 0.806 1.00 0.00 A X-PLOR>ATOM 339 C1' ADE 11 -15.259 0.383 0.500 1.00 0.00 A X-PLOR>ATOM 340 H1' ADE 11 -13.015 0.881 0.524 1.00 0.00 A X-PLOR>ATOM 341 N9 ADE 11 -13.246 -1.396 1.947 1.00 0.00 A X-PLOR>ATOM 342 C4 ADE 11 -13.928 -0.587 5.002 1.00 0.00 A X-PLOR>ATOM 343 N3 ADE 11 -14.428 -0.037 2.890 1.00 0.00 A X-PLOR>ATOM 344 C2 ADE 11 -14.970 1.473 -1.489 1.00 0.00 A X-PLOR>ATOM 345 H2 ADE 11 -11.493 2.420 6.641 1.00 0.00 A X-PLOR>ATOM 346 N1 ADE 11 -15.026 0.896 4.175 1.00 0.00 A X-PLOR>ATOM 347 C6 ADE 11 -14.744 -0.787 -2.261 1.00 0.00 A X-PLOR>ATOM 348 N6 ADE 11 -14.295 -0.449 5.925 1.00 0.00 A X-PLOR>ATOM 349 H61 ADE 11 -14.330 -0.468 6.988 1.00 0.00 A X-PLOR>ATOM 350 H62 ADE 11 -14.555 -0.559 5.808 1.00 0.00 A X-PLOR>ATOM 351 C5 ADE 11 -14.828 0.145 -0.949 1.00 0.00 A X-PLOR>ATOM 352 N7 ADE 11 -13.318 -0.987 -0.681 1.00 0.00 A X-PLOR>ATOM 353 C8 ADE 11 -12.947 -0.787 0.427 1.00 0.00 A X-PLOR>ATOM 354 H8 ADE 11 -12.038 -1.009 3.099 1.00 0.00 A X-PLOR>ATOM 355 C2' ADE 11 -13.238 1.125 3.510 1.00 0.00 A X-PLOR>ATOM 356 H2' ADE 11 -13.026 0.613 1.928 1.00 0.00 A X-PLOR>ATOM 357 O2' ADE 11 -14.385 2.020 1.195 1.00 0.00 A X-PLOR>ATOM 358 HO2' ADE 11 -15.619 1.455 0.366 1.00 0.00 A X-PLOR>ATOM 359 C3' ADE 11 -12.795 1.107 3.917 1.00 0.00 A X-PLOR>ATOM 360 H3' ADE 11 -13.939 1.024 2.812 1.00 0.00 A X-PLOR>ATOM 361 O3' ADE 11 -14.210 2.592 1.809 1.00 0.00 A X-PLOR>ATOM 362 P URI 12 -14.220 3.196 2.035 1.00 0.00 A X-PLOR>ATOM 363 O1P URI 12 -11.834 2.858 5.344 1.00 0.00 A X-PLOR>ATOM 364 O2P URI 12 -14.326 3.084 -1.524 1.00 0.00 A X-PLOR>ATOM 365 O5' URI 12 -11.898 3.464 3.647 1.00 0.00 A X-PLOR>ATOM 366 C5' URI 12 -11.628 4.678 4.795 1.00 0.00 A X-PLOR>ATOM 367 H5' URI 12 -11.708 5.740 2.366 1.00 0.00 A X-PLOR>ATOM 368 H5'' URI 12 -11.775 4.737 2.632 1.00 0.00 A X-PLOR>ATOM 369 C4' URI 12 -12.128 5.894 0.933 1.00 0.00 A X-PLOR>ATOM 370 H4' URI 12 -10.887 5.401 3.878 1.00 0.00 A X-PLOR>ATOM 371 O4' URI 12 -11.706 4.535 3.521 1.00 0.00 A X-PLOR>ATOM 372 C1' URI 12 -11.936 4.891 1.828 1.00 0.00 A X-PLOR>ATOM 373 H1' URI 12 -11.465 4.697 0.000 1.00 0.00 A X-PLOR>ATOM 374 N1 URI 12 -13.179 4.265 0.753 1.00 0.00 A X-PLOR>ATOM 375 C6 URI 12 -12.331 3.337 1.442 1.00 0.00 A X-PLOR>ATOM 376 H6 URI 12 -10.724 3.031 1.397 1.00 0.00 A X-PLOR>ATOM 377 C2 URI 12 -13.489 4.776 0.873 1.00 0.00 A X-PLOR>ATOM 378 O2 URI 12 -13.449 5.054 3.462 1.00 0.00 A X-PLOR>ATOM 379 N3 URI 12 -12.099 3.965 3.624 1.00 0.00 A X-PLOR>ATOM 380 H3 URI 12 -13.441 5.804 0.976 1.00 0.00 A X-PLOR>ATOM 381 C4 URI 12 -13.304 3.980 0.238 1.00 0.00 A X-PLOR>ATOM 382 O4 URI 12 -13.182 3.982 4.878 1.00 0.00 A X-PLOR>ATOM 383 C5 URI 12 -12.188 4.755 2.733 1.00 0.00 A X-PLOR>ATOM 384 H5 URI 12 -10.859 2.242 4.839 1.00 0.00 A X-PLOR>ATOM 385 C2' URI 12 -11.617 5.305 0.638 1.00 0.00 A X-PLOR>ATOM 386 H2' URI 12 -10.505 4.947 1.320 1.00 0.00 A X-PLOR>ATOM 387 O2' URI 12 -10.640 4.765 4.493 1.00 0.00 A X-PLOR>ATOM 388 HO2' URI 12 -11.979 6.369 0.943 1.00 0.00 A X-PLOR>ATOM 389 C3' URI 12 -10.901 6.067 1.832 1.00 0.00 A X-PLOR>ATOM 390 H3' URI 12 -9.441 4.782 4.076 1.00 0.00 A X-PLOR>ATOM 391 O3' URI 12 -10.705 6.037 2.575 1.00 0.00 A X-PLOR>ATOM 392 P ADE 13 -9.161 5.764 3.570 1.00 0.00 A X-PLOR>ATOM 393 O1P ADE 13 -9.384 6.272 4.268 1.00 0.00 A X-PLOR>ATOM 394 O2P ADE 13 -9.001 6.825 4.834 1.00 0.00 A X-PLOR>ATOM 395 O5' ADE 13 -7.625 5.275 4.201 1.00 0.00 A X-PLOR>ATOM 396 C5' ADE 13 -7.591 7.467 2.735 1.00 0.00 A X-PLOR>ATOM 397 H5' ADE 13 -7.944 6.781 3.149 1.00 0.00 A X-PLOR>ATOM 398 H5'' ADE 13 -7.478 6.453 4.223 1.00 0.00 A X-PLOR>ATOM 399 C4' ADE 13 -6.471 6.220 2.987 1.00 0.00 A X-PLOR>ATOM 400 H4' ADE 13 -7.548 6.729 1.946 1.00 0.00 A X-PLOR>ATOM 401 O4' ADE 13 -7.247 6.934 3.362 1.00 0.00 A X-PLOR>ATOM 402 C1' ADE 13 -6.692 6.464 1.500 1.00 0.00 A X-PLOR>ATOM 403 H1' ADE 13 -7.289 6.547 0.598 1.00 0.00 A X-PLOR>ATOM 404 N9 ADE 13 -7.474 7.334 1.944 1.00 0.00 A X-PLOR>ATOM 405 C4 ADE 13 -8.762 6.799 0.748 1.00 0.00 A X-PLOR>ATOM 406 N3 ADE 13 -6.667 7.079 2.292 1.00 0.00 A X-PLOR>ATOM 407 C2 ADE 13 -5.930 8.704 1.321 1.00 0.00 A X-PLOR>ATOM 408 H2 ADE 13 -6.278 7.334 -0.832 1.00 0.00 A X-PLOR>ATOM 409 N1 ADE 13 -8.156 7.387 -2.347 1.00 0.00 A X-PLOR>ATOM 410 C6 ADE 13 -7.644 8.095 2.058 1.00 0.00 A X-PLOR>ATOM 411 N6 ADE 13 -7.978 8.142 1.446 1.00 0.00 A X-PLOR>ATOM 412 H61 ADE 13 -7.502 8.914 2.470 1.00 0.00 A X-PLOR>ATOM 413 H62 ADE 13 -8.021 9.340 -1.014 1.00 0.00 A X-PLOR>ATOM 414 C5 ADE 13 -8.435 7.522 2.168 1.00 0.00 A X-PLOR>ATOM 415 N7 ADE 13 -9.827 6.513 0.045 1.00 0.00 A X-PLOR>ATOM 416 C8 ADE 13 -9.076 6.072 0.889 1.00 0.00 A X-PLOR>ATOM 417 H8 ADE 13 -8.924 5.142 0.868 1.00 0.00 A X-PLOR>ATOM 418 C2' ADE 13 -6.313 6.191 2.847 1.00 0.00 A X-PLOR>ATOM 419 H2' ADE 13 -6.715 5.251 -0.390 1.00 0.00 A X-PLOR>ATOM 420 O2' ADE 13 -7.167 7.158 -1.274 1.00 0.00 A X-PLOR>ATOM 421 HO2' ADE 13 -5.580 7.846 2.870 1.00 0.00 A X-PLOR>ATOM 422 C3' ADE 13 -6.828 6.760 0.993 1.00 0.00 A X-PLOR>ATOM 423 H3' ADE 13 -7.004 4.174 0.083 1.00 0.00 A X-PLOR>ATOM 424 O3' ADE 13 -6.498 6.418 2.101 1.00 0.00 A X-PLOR>ATOM 425 P ADE 14 -7.423 7.836 0.191 1.00 0.00 A X-PLOR>ATOM 426 O1P ADE 14 -5.621 9.110 0.090 1.00 0.00 A X-PLOR>ATOM 427 O2P ADE 14 -6.201 8.045 2.673 1.00 0.00 A X-PLOR>ATOM 428 O5' ADE 14 -6.045 6.374 -0.183 1.00 0.00 A X-PLOR>ATOM 429 C5' ADE 14 -4.348 7.401 1.802 1.00 0.00 A X-PLOR>ATOM 430 H5' ADE 14 -5.423 7.552 -1.491 1.00 0.00 A X-PLOR>ATOM 431 H5'' ADE 14 -5.080 8.361 -0.747 1.00 0.00 A X-PLOR>ATOM 432 C4' ADE 14 -4.188 6.729 -0.284 1.00 0.00 A X-PLOR>ATOM 433 H4' ADE 14 -4.717 5.903 -0.128 1.00 0.00 A X-PLOR>ATOM 434 O4' ADE 14 -4.738 6.507 -1.754 1.00 0.00 A X-PLOR>ATOM 435 C1' ADE 14 -3.943 7.090 0.089 1.00 0.00 A X-PLOR>ATOM 436 H1' ADE 14 -4.243 6.224 0.414 1.00 0.00 A X-PLOR>ATOM 437 N9 ADE 14 -4.905 7.316 -0.116 1.00 0.00 A X-PLOR>ATOM 438 C4 ADE 14 -4.989 7.211 -1.140 1.00 0.00 A X-PLOR>ATOM 439 N3 ADE 14 -5.076 5.643 -3.435 1.00 0.00 A X-PLOR>ATOM 440 C2 ADE 14 -4.691 6.015 -4.186 1.00 0.00 A X-PLOR>ATOM 441 H2 ADE 14 -3.472 5.670 -3.409 1.00 0.00 A X-PLOR>ATOM 442 N1 ADE 14 -5.409 5.689 -4.566 1.00 0.00 A X-PLOR>ATOM 443 C6 ADE 14 -5.389 7.064 -4.051 1.00 0.00 A X-PLOR>ATOM 444 N6 ADE 14 -5.752 8.343 -4.779 1.00 0.00 A X-PLOR>ATOM 445 H61 ADE 14 -6.784 6.131 -5.088 1.00 0.00 A X-PLOR>ATOM 446 H62 ADE 14 -5.144 6.844 -5.366 1.00 0.00 A X-PLOR>ATOM 447 C5 ADE 14 -6.204 7.579 -3.357 1.00 0.00 A X-PLOR>ATOM 448 N7 ADE 14 -3.814 7.093 1.259 1.00 0.00 A X-PLOR>ATOM 449 C8 ADE 14 -5.498 6.740 -2.585 1.00 0.00 A X-PLOR>ATOM 450 H8 ADE 14 -5.086 4.755 0.217 1.00 0.00 A X-PLOR>ATOM 451 C2' ADE 14 -3.782 6.197 -0.064 1.00 0.00 A X-PLOR>ATOM 452 H2' ADE 14 -5.084 7.218 -1.726 1.00 0.00 A X-PLOR>ATOM 453 O2' ADE 14 -4.821 6.862 -2.114 1.00 0.00 A X-PLOR>ATOM 454 HO2' ADE 14 -4.947 7.757 -2.845 1.00 0.00 A X-PLOR>ATOM 455 C3' ADE 14 -4.268 6.773 -1.844 1.00 0.00 A X-PLOR>ATOM 456 H3' ADE 14 -4.107 5.592 -1.013 1.00 0.00 A X-PLOR>ATOM 457 O3' ADE 14 -4.295 6.833 -1.649 1.00 0.00 A X-PLOR>ATOM 458 P CYT 15 -2.891 8.208 -2.179 1.00 0.00 A X-PLOR>ATOM 459 O1P CYT 15 -3.302 9.144 -1.081 1.00 0.00 A X-PLOR>ATOM 460 O2P CYT 15 -4.264 7.053 -5.025 1.00 0.00 A X-PLOR>ATOM 461 O5' CYT 15 -2.402 7.062 -2.924 1.00 0.00 A X-PLOR>ATOM 462 C5' CYT 15 -2.383 6.313 -3.608 1.00 0.00 A X-PLOR>ATOM 463 H5' CYT 15 -2.524 6.538 -2.829 1.00 0.00 A X-PLOR>ATOM 464 H5'' CYT 15 -1.872 5.933 -3.006 1.00 0.00 A X-PLOR>ATOM 465 C4' CYT 15 -1.965 5.868 -4.834 1.00 0.00 A X-PLOR>ATOM 466 H4' CYT 15 -2.390 4.817 -3.935 1.00 0.00 A X-PLOR>ATOM 467 O4' CYT 15 -2.240 4.155 -5.120 1.00 0.00 A X-PLOR>ATOM 468 C1' CYT 15 -2.114 5.330 -2.685 1.00 0.00 A X-PLOR>ATOM 469 H1' CYT 15 -1.907 4.139 -3.649 1.00 0.00 A X-PLOR>ATOM 470 N1 CYT 15 -2.967 3.868 -2.539 1.00 0.00 A X-PLOR>ATOM 471 C6 CYT 15 -3.178 4.942 -1.948 1.00 0.00 A X-PLOR>ATOM 472 H6 CYT 15 -2.799 4.172 -0.729 1.00 0.00 A X-PLOR>ATOM 473 C2 CYT 15 -2.033 4.662 -1.119 1.00 0.00 A X-PLOR>ATOM 474 O2 CYT 15 -3.354 2.354 -3.406 1.00 0.00 A X-PLOR>ATOM 475 N3 CYT 15 -1.437 3.586 -0.325 1.00 0.00 A X-PLOR>ATOM 476 C4 CYT 15 -3.033 3.035 -1.177 1.00 0.00 A X-PLOR>ATOM 477 N4 CYT 15 -0.923 3.479 -0.385 1.00 0.00 A X-PLOR>ATOM 478 H41 CYT 15 -1.446 2.188 -0.297 1.00 0.00 A X-PLOR>ATOM 479 H42 CYT 15 -1.376 1.832 -0.563 1.00 0.00 A X-PLOR>ATOM 480 C5 CYT 15 -2.960 4.997 -0.941 1.00 0.00 A X-PLOR>ATOM 481 H5 CYT 15 -1.843 4.369 -1.398 1.00 0.00 A X-PLOR>ATOM 482 C2' CYT 15 -2.113 3.996 -4.038 1.00 0.00 A X-PLOR>ATOM 483 H2' CYT 15 -2.051 3.006 -2.997 1.00 0.00 A X-PLOR>ATOM 484 O2' CYT 15 -1.826 4.596 -3.796 1.00 0.00 A X-PLOR>ATOM 485 HO2' CYT 15 -1.013 5.402 -4.108 1.00 0.00 A X-PLOR>ATOM 486 C3' CYT 15 -2.118 4.107 -4.254 1.00 0.00 A X-PLOR>ATOM 487 H3' CYT 15 -1.426 4.761 -1.652 1.00 0.00 A X-PLOR>ATOM 488 O3' CYT 15 -0.663 5.527 -3.183 1.00 0.00 A X-PLOR>ATOM 489 P CYT 16 -1.587 4.487 -6.959 1.00 0.00 A X-PLOR>ATOM 490 O1P CYT 16 -0.946 6.275 -5.625 1.00 0.00 A X-PLOR>ATOM 491 O2P CYT 16 -1.294 6.532 -6.325 1.00 0.00 A X-PLOR>ATOM 492 O5' CYT 16 -0.762 4.301 -5.847 1.00 0.00 A X-PLOR>ATOM 493 C5' CYT 16 -1.494 3.739 -5.751 1.00 0.00 A X-PLOR>ATOM 494 H5' CYT 16 -1.266 3.511 -4.606 1.00 0.00 A X-PLOR>ATOM 495 H5'' CYT 16 -0.116 5.600 -4.668 1.00 0.00 A X-PLOR>ATOM 496 C4' CYT 16 -0.268 2.847 -5.428 1.00 0.00 A X-PLOR>ATOM 497 H4' CYT 16 -0.208 3.730 -5.259 1.00 0.00 A X-PLOR>ATOM 498 O4' CYT 16 -0.893 1.278 -5.529 1.00 0.00 A X-PLOR>ATOM 499 C1' CYT 16 -0.403 2.000 -5.982 1.00 0.00 A X-PLOR>ATOM 500 H1' CYT 16 -1.065 1.755 -4.590 1.00 0.00 A X-PLOR>ATOM 501 N1 CYT 16 -1.195 1.676 -4.855 1.00 0.00 A X-PLOR>ATOM 502 C6 CYT 16 -1.113 2.523 -4.139 1.00 0.00 A X-PLOR>ATOM 503 H6 CYT 16 0.039 3.958 -3.194 1.00 0.00 A X-PLOR>ATOM 504 C2 CYT 16 -0.488 1.871 -4.601 1.00 0.00 A X-PLOR>ATOM 505 O2 CYT 16 -1.530 0.406 -3.226 1.00 0.00 A X-PLOR>ATOM 506 N3 CYT 16 0.370 2.459 -1.315 1.00 0.00 A X-PLOR>ATOM 507 C4 CYT 16 -0.766 1.970 -1.533 1.00 0.00 A X-PLOR>ATOM 508 N4 CYT 16 0.381 3.173 -1.247 1.00 0.00 A X-PLOR>ATOM 509 H41 CYT 16 -0.445 1.340 -0.029 1.00 0.00 A X-PLOR>ATOM 510 H42 CYT 16 0.204 1.411 0.156 1.00 0.00 A X-PLOR>ATOM 511 C5 CYT 16 -0.086 3.215 -1.320 1.00 0.00 A X-PLOR>ATOM 512 H5 CYT 16 -0.418 3.087 -0.984 1.00 0.00 A X-PLOR>ATOM 513 C2' CYT 16 0.118 1.819 -4.599 1.00 0.00 A X-PLOR>ATOM 514 H2' CYT 16 -0.280 1.001 -4.291 1.00 0.00 A X-PLOR>ATOM 515 O2' CYT 16 -0.247 2.289 -5.316 1.00 0.00 A X-PLOR>ATOM 516 HO2' CYT 16 -0.107 1.035 -5.552 1.00 0.00 A X-PLOR>ATOM 517 C3' CYT 16 -0.070 2.174 -6.448 1.00 0.00 A X-PLOR>ATOM 518 H3' CYT 16 0.501 2.890 -3.715 1.00 0.00 A X-PLOR>ATOM 519 O3' CYT 16 1.006 2.605 -6.593 1.00 0.00 A X-PLOR>ATOM 520 P CYT 17 1.551 3.295 -8.296 1.00 0.00 A X-PLOR>ATOM 521 O1P CYT 17 1.170 3.290 -7.771 1.00 0.00 A X-PLOR>ATOM 522 O2P CYT 17 1.080 2.726 -7.950 1.00 0.00 A X-PLOR>ATOM 523 O5' CYT 17 1.962 2.673 -6.327 1.00 0.00 A X-PLOR>ATOM 524 C5' CYT 17 1.187 1.041 -6.440 1.00 0.00 A X-PLOR>ATOM 525 H5' CYT 17 0.609 0.875 -6.554 1.00 0.00 A X-PLOR>ATOM 526 H5'' CYT 17 1.964 1.492 -6.534 1.00 0.00 A X-PLOR>ATOM 527 C4' CYT 17 1.589 -0.322 -5.686 1.00 0.00 A X-PLOR>ATOM 528 H4' CYT 17 1.087 0.049 -6.484 1.00 0.00 A X-PLOR>ATOM 529 O4' CYT 17 1.101 -1.305 -5.808 1.00 0.00 A X-PLOR>ATOM 530 C1' CYT 17 1.611 -0.830 -5.538 1.00 0.00 A X-PLOR>ATOM 531 H1' CYT 17 1.296 -0.985 -4.722 1.00 0.00 A X-PLOR>ATOM 532 N1 CYT 17 1.131 0.251 -4.482 1.00 0.00 A X-PLOR>ATOM 533 C6 CYT 17 0.879 0.840 -4.663 1.00 0.00 A X-PLOR>ATOM 534 H6 CYT 17 0.946 1.258 -2.838 1.00 0.00 A X-PLOR>ATOM 535 C2 CYT 17 2.293 1.738 -2.996 1.00 0.00 A X-PLOR>ATOM 536 O2 CYT 17 1.903 -1.020 -3.032 1.00 0.00 A X-PLOR>ATOM 537 N3 CYT 17 2.095 1.248 -2.151 1.00 0.00 A X-PLOR>ATOM 538 C4 CYT 17 2.138 2.276 -0.182 1.00 0.00 A X-PLOR>ATOM 539 N4 CYT 17 2.113 1.952 0.040 1.00 0.00 A X-PLOR>ATOM 540 H41 CYT 17 1.650 1.698 -0.677 1.00 0.00 A X-PLOR>ATOM 541 H42 CYT 17 2.033 0.632 -0.077 1.00 0.00 A X-PLOR>ATOM 542 C5 CYT 17 0.967 2.199 -2.472 1.00 0.00 A X-PLOR>ATOM 543 H5 CYT 17 1.061 1.627 -2.883 1.00 0.00 A X-PLOR>ATOM 544 C2' CYT 17 2.713 -0.423 -5.211 1.00 0.00 A X-PLOR>ATOM 545 H2' CYT 17 2.973 -0.291 -4.609 1.00 0.00 A X-PLOR>ATOM 546 O2' CYT 17 1.991 -0.981 -4.663 1.00 0.00 A X-PLOR>ATOM 547 HO2' CYT 17 2.313 -0.791 -5.686 1.00 0.00 A X-PLOR>ATOM 548 C3' CYT 17 2.338 0.813 -5.150 1.00 0.00 A X-PLOR>ATOM 549 H3' CYT 17 1.952 0.997 -5.094 1.00 0.00 A X-PLOR>ATOM 550 O3' CYT 17 1.951 -0.484 -5.947 1.00 0.00 A X-PLOR>ATOM 551 P URI 18 2.732 -0.060 -7.477 1.00 0.00 A X-PLOR>ATOM 552 O1P URI 18 4.193 0.383 -7.862 1.00 0.00 A X-PLOR>ATOM 553 O2P URI 18 2.656 0.113 -7.771 1.00 0.00 A X-PLOR>ATOM 554 O5' URI 18 3.436 0.265 -6.117 1.00 0.00 A X-PLOR>ATOM 555 C5' URI 18 3.288 -2.404 -5.973 1.00 0.00 A X-PLOR>ATOM 556 H5' URI 18 3.780 -1.650 -5.332 1.00 0.00 A X-PLOR>ATOM 557 H5'' URI 18 3.892 -1.482 -6.165 1.00 0.00 A X-PLOR>ATOM 558 C4' URI 18 4.520 -1.991 -6.429 1.00 0.00 A X-PLOR>ATOM 559 H4' URI 18 5.052 -2.030 -5.094 1.00 0.00 A X-PLOR>ATOM 560 O4' URI 18 4.108 -2.498 -4.642 1.00 0.00 A X-PLOR>ATOM 561 C1' URI 18 4.499 -2.299 -4.078 1.00 0.00 A X-PLOR>ATOM 562 H1' URI 18 4.142 -1.649 -3.701 1.00 0.00 A X-PLOR>ATOM 563 N1 URI 18 4.408 -0.506 -5.155 1.00 0.00 A X-PLOR>ATOM 564 C6 URI 18 3.246 0.400 -3.351 1.00 0.00 A X-PLOR>ATOM 565 H6 URI 18 3.743 0.067 -3.311 1.00 0.00 A X-PLOR>ATOM 566 C2 URI 18 4.734 0.477 -2.905 1.00 0.00 A X-PLOR>ATOM 567 O2 URI 18 5.346 0.613 -4.230 1.00 0.00 A X-PLOR>ATOM 568 N3 URI 18 4.229 0.259 -1.668 1.00 0.00 A X-PLOR>ATOM 569 H3 URI 18 3.928 -0.507 -1.265 1.00 0.00 A X-PLOR>ATOM 570 C4 URI 18 4.622 1.231 -2.404 1.00 0.00 A X-PLOR>ATOM 571 O4 URI 18 4.281 1.883 -0.992 1.00 0.00 A X-PLOR>ATOM 572 C5 URI 18 3.692 0.596 -4.071 1.00 0.00 A X-PLOR>ATOM 573 H5 URI 18 3.376 1.165 -2.690 1.00 0.00 A X-PLOR>ATOM 574 C2' URI 18 5.159 -2.491 -5.217 1.00 0.00 A X-PLOR>ATOM 575 H2' URI 18 5.250 -0.826 -3.283 1.00 0.00 A X-PLOR>ATOM 576 O2' URI 18 5.680 -2.183 -4.682 1.00 0.00 A X-PLOR>ATOM 577 HO2' URI 18 5.178 -2.812 -4.173 1.00 0.00 A X-PLOR>ATOM 578 C3' URI 18 5.273 -0.906 -5.770 1.00 0.00 A X-PLOR>ATOM 579 H3' URI 18 4.816 -1.394 -4.059 1.00 0.00 A X-PLOR>ATOM 580 O3' URI 18 5.100 -0.824 -5.749 1.00 0.00 A X-PLOR>ATOM 581 P GUA 19 5.233 -1.583 -6.960 1.00 0.00 A X-PLOR>ATOM 582 O1P GUA 19 6.726 -2.144 -7.195 1.00 0.00 A X-PLOR>ATOM 583 O2P GUA 19 6.231 -1.375 -7.579 1.00 0.00 A X-PLOR>ATOM 584 O5' GUA 19 6.818 -0.692 -5.994 1.00 0.00 A X-PLOR>ATOM 585 C5' GUA 19 6.966 -1.523 -5.740 1.00 0.00 A X-PLOR>ATOM 586 H5' GUA 19 6.036 -1.639 -4.780 1.00 0.00 A X-PLOR>ATOM 587 H5'' GUA 19 7.304 -0.111 -5.930 1.00 0.00 A X-PLOR>ATOM 588 C4' GUA 19 8.374 -1.351 -4.929 1.00 0.00 A X-PLOR>ATOM 589 H4' GUA 19 7.008 -3.049 -4.198 1.00 0.00 A X-PLOR>ATOM 590 O4' GUA 19 7.499 -3.523 -3.299 1.00 0.00 A X-PLOR>ATOM 591 C1' GUA 19 7.452 -3.209 -3.301 1.00 0.00 A X-PLOR>ATOM 592 H1' GUA 19 6.922 -1.921 -2.360 1.00 0.00 A X-PLOR>ATOM 593 N9 GUA 19 7.356 -1.298 -3.195 1.00 0.00 A X-PLOR>ATOM 594 C4 GUA 19 7.681 1.406 -2.798 1.00 0.00 A X-PLOR>ATOM 595 N3 GUA 19 8.032 0.509 -1.825 1.00 0.00 A X-PLOR>ATOM 596 C2 GUA 19 7.565 -0.921 -0.260 1.00 0.00 A X-PLOR>ATOM 597 N2 GUA 19 7.598 -2.076 0.383 1.00 0.00 A X-PLOR>ATOM 598 H21 GUA 19 7.720 -1.391 -0.559 1.00 0.00 A X-PLOR>ATOM 599 H22 GUA 19 7.004 -1.648 1.626 1.00 0.00 A X-PLOR>ATOM 600 N1 GUA 19 7.690 1.908 -0.508 1.00 0.00 A X-PLOR>ATOM 601 H1 GUA 19 6.647 1.741 0.662 1.00 0.00 A X-PLOR>ATOM 602 C6 GUA 19 7.807 1.102 -0.906 1.00 0.00 A X-PLOR>ATOM 603 O6 GUA 19 7.205 2.870 -0.423 1.00 0.00 A X-PLOR>ATOM 604 C5 GUA 19 7.541 -1.178 -2.465 1.00 0.00 A X-PLOR>ATOM 605 N7 GUA 19 7.100 -1.343 -1.883 1.00 0.00 A X-PLOR>ATOM 606 C8 GUA 19 7.413 -0.492 -3.951 1.00 0.00 A X-PLOR>ATOM 607 H8 GUA 19 5.730 -0.654 -3.559 1.00 0.00 A X-PLOR>ATOM 608 C2' GUA 19 8.808 -2.468 -3.607 1.00 0.00 A X-PLOR>ATOM 609 H2' GUA 19 7.785 -2.244 -2.885 1.00 0.00 A X-PLOR>ATOM 610 O2' GUA 19 8.588 -1.763 -3.669 1.00 0.00 A X-PLOR>ATOM 611 HO2' GUA 19 9.441 -1.639 -3.377 1.00 0.00 A X-PLOR>ATOM 612 C3' GUA 19 8.016 -1.783 -4.528 1.00 0.00 A X-PLOR>ATOM 613 H3' GUA 19 7.713 0.033 -4.072 1.00 0.00 A X-PLOR>ATOM 614 O3' GUA 19 7.839 -2.680 -4.693 1.00 0.00 A X-PLOR>ATOM 615 P CYT 20 9.533 -2.367 -5.116 1.00 0.00 A X-PLOR>ATOM 616 O1P CYT 20 9.956 -1.195 -6.652 1.00 0.00 A X-PLOR>ATOM 617 O2P CYT 20 10.102 -1.626 -6.031 1.00 0.00 A X-PLOR>ATOM 618 O5' CYT 20 10.300 -2.675 -4.031 1.00 0.00 A X-PLOR>ATOM 619 C5' CYT 20 10.110 -3.615 -3.368 1.00 0.00 A X-PLOR>ATOM 620 H5' CYT 20 9.792 -2.953 -3.760 1.00 0.00 A X-PLOR>ATOM 621 H5'' CYT 20 11.275 -1.822 -3.589 1.00 0.00 A X-PLOR>ATOM 622 C4' CYT 20 10.461 -2.742 -3.267 1.00 0.00 A X-PLOR>ATOM 623 H4' CYT 20 11.054 -1.593 -4.180 1.00 0.00 A X-PLOR>ATOM 624 O4' CYT 20 10.488 -3.050 -1.701 1.00 0.00 A X-PLOR>ATOM 625 C1' CYT 20 10.804 -2.287 -0.882 1.00 0.00 A X-PLOR>ATOM 626 H1' CYT 20 9.852 -1.318 -1.010 1.00 0.00 A X-PLOR>ATOM 627 N1 CYT 20 10.300 -1.462 -1.002 1.00 0.00 A X-PLOR>ATOM 628 C6 CYT 20 9.761 -0.847 -3.030 1.00 0.00 A X-PLOR>ATOM 629 H6 CYT 20 9.277 -0.608 -1.917 1.00 0.00 A X-PLOR>ATOM 630 C2 CYT 20 9.337 0.746 -1.579 1.00 0.00 A X-PLOR>ATOM 631 O2 CYT 20 9.781 -0.793 0.172 1.00 0.00 A X-PLOR>ATOM 632 N3 CYT 20 9.188 2.587 -0.793 1.00 0.00 A X-PLOR>ATOM 633 C4 CYT 20 9.712 1.497 -1.279 1.00 0.00 A X-PLOR>ATOM 634 N4 CYT 20 8.739 2.873 -0.612 1.00 0.00 A X-PLOR>ATOM 635 H41 CYT 20 8.712 1.535 -1.038 1.00 0.00 A X-PLOR>ATOM 636 H42 CYT 20 7.345 2.471 -0.005 1.00 0.00 A X-PLOR>ATOM 637 C5 CYT 20 9.004 0.763 -2.676 1.00 0.00 A X-PLOR>ATOM 638 H5 CYT 20 8.480 -0.110 -2.404 1.00 0.00 A X-PLOR>ATOM 639 C2' CYT 20 11.882 -1.708 -0.090 1.00 0.00 A X-PLOR>ATOM 640 H2' CYT 20 10.685 -2.463 -0.721 1.00 0.00 A X-PLOR>ATOM 641 O2' CYT 20 11.240 -2.057 -1.798 1.00 0.00 A X-PLOR>ATOM 642 HO2' CYT 20 10.842 -1.155 -1.233 1.00 0.00 A X-PLOR>ATOM 643 C3' CYT 20 11.359 -1.681 -2.368 1.00 0.00 A X-PLOR>ATOM 644 H3' CYT 20 11.201 -0.343 -2.289 1.00 0.00 A X-PLOR>ATOM 645 O3' CYT 20 10.982 -3.401 -1.254 1.00 0.00 A X-PLOR>ATOM 646 P CYT 21 13.399 -2.838 -2.498 1.00 0.00 A X-PLOR>ATOM 647 O1P CYT 21 13.263 -1.930 -3.087 1.00 0.00 A X-PLOR>ATOM 648 O2P CYT 21 12.552 -3.806 -3.166 1.00 0.00 A X-PLOR>ATOM 649 O5' CYT 21 13.291 -1.278 -2.653 1.00 0.00 A X-PLOR>ATOM 650 C5' CYT 21 12.981 -2.660 -1.128 1.00 0.00 A X-PLOR>ATOM 651 H5' CYT 21 12.676 -2.602 -1.226 1.00 0.00 A X-PLOR>ATOM 652 H5'' CYT 21 13.145 -0.478 -2.247 1.00 0.00 A X-PLOR>ATOM 653 C4' CYT 21 12.857 -0.983 -0.371 1.00 0.00 A X-PLOR>ATOM 654 H4' CYT 21 13.173 -3.213 0.223 1.00 0.00 A X-PLOR>ATOM 655 O4' CYT 21 12.372 -1.430 1.215 1.00 0.00 A X-PLOR>ATOM 656 C1' CYT 21 12.144 1.462 -1.149 1.00 0.00 A X-PLOR>ATOM 657 H1' CYT 21 11.495 -0.603 0.574 1.00 0.00 A X-PLOR>ATOM 658 N1 CYT 21 11.834 2.007 -1.843 1.00 0.00 A X-PLOR>ATOM 659 C6 CYT 21 12.055 2.542 -2.375 1.00 0.00 A X-PLOR>ATOM 660 H6 CYT 21 11.677 -1.754 -1.077 1.00 0.00 A X-PLOR>ATOM 661 C2 CYT 21 12.822 2.701 -0.624 1.00 0.00 A X-PLOR>ATOM 662 O2 CYT 21 12.482 0.020 1.315 1.00 0.00 A X-PLOR>ATOM 663 N3 CYT 21 11.036 2.899 -1.013 1.00 0.00 A X-PLOR>ATOM 664 C4 CYT 21 11.597 3.130 -2.139 1.00 0.00 A X-PLOR>ATOM 665 N4 CYT 21 8.655 4.718 0.119 1.00 0.00 A X-PLOR>ATOM 666 H41 CYT 21 9.285 3.327 -1.005 1.00 0.00 A X-PLOR>ATOM 667 H42 CYT 21 9.459 3.616 -0.405 1.00 0.00 A X-PLOR>ATOM 668 C5 CYT 21 10.559 2.261 -0.786 1.00 0.00 A X-PLOR>ATOM 669 H5 CYT 21 9.578 3.584 -1.920 1.00 0.00 A X-PLOR>ATOM 670 C2' CYT 21 12.128 -1.767 0.359 1.00 0.00 A X-PLOR>ATOM 671 H2' CYT 21 13.245 0.582 0.719 1.00 0.00 A X-PLOR>ATOM 672 O2' CYT 21 13.417 0.199 0.728 1.00 0.00 A X-PLOR>ATOM 673 HO2' CYT 21 12.622 -2.396 -0.186 1.00 0.00 A X-PLOR>ATOM 674 H3' CYT 21 12.863 -0.721 -1.181 1.00 0.00 A X-PLOR>ATOM 675 C3' CYT 21 12.933 1.844 -0.647 1.00 0.00 A X-PLOR>ATOM 676 O3' CYT 21 13.792 -1.242 0.963 1.00 0.00 A X-PLOR>ATOM 677 H3T CYT 21 14.524 2.090 -2.086 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 =8051.478 grad(E)=211.692 E(BOND)=2184.050 E(ANGL)=3060.745 | | E(DIHE)=0.000 E(IMPR)=983.678 E(VDW )=53.305 E(CDIH)=163.027 | | E(NOE )=1461.425 E(PLAN)=145.248 | ------------------------------------------------------------------------------- X-PLOR>evaluate ($e_minus=$ener) EVALUATE: symbol $E_MINUS set to 8051.48 (real) X-PLOR>coordinates copy end COOR: selected main coordinates copied to comp X-PLOR>vector do (x=store7) (all) SELRPN: 677 atoms have been selected out of 677 X-PLOR>vector do (y=store8) (all) SELRPN: 677 atoms have been selected out of 677 X-PLOR>vector do (z=store9) (all) SELRPN: 677 atoms have been selected out of 677 X-PLOR>energy end NBONDS: found 18345 intra-atom interactions --------------- cycle= 2 -------------------------------------------------- | Etotal =25345.382 grad(E)=206.725 E(BOND)=2840.205 E(ANGL)=7767.290 | | E(DIHE)=0.000 E(IMPR)=1424.908 E(VDW )=210.746 E(CDIH)=1843.271 | | E(NOE )=10755.913 E(PLAN)=503.049 | ------------------------------------------------------------------------------- X-PLOR>evaluate ($e_plus=$ener) EVALUATE: symbol $E_PLUS set to 25345.4 (real) X-PLOR>if ($e_plus > $e_minus) then NEXTCD: condition evaluated as true X-PLOR> evaluate ($hand=-1) EVALUATE: symbol $HAND set to -1.00000 (real) X-PLOR> coordinates swap end COOR: selected coordinates swaped (main<->comp) X-PLOR>else X-PLOR> evaluate ($hand=1) X-PLOR> vector do (vx=store4) (all) X-PLOR> vector do (vy=store5) (all) X-PLOR> vector do (vz=store6) (all) X-PLOR>end if X-PLOR> X-PLOR>! Increase VDW interaction and cool. X-PLOR> X-PLOR>restraints dihedral scale=800 end X-PLOR> X-PLOR>evaluate ($bath=$init_t) EVALUATE: symbol $BATH set to 3000.00 (real) X-PLOR>evaluate ($ncycle=($init_t-$final_t)/$tempstep) EVALUATE: symbol $NCYCLE set to 54.0000 (real) X-PLOR>evaluate ($nstep=int($cool_steps/$ncycle)) EVALUATE: symbol $NSTEP set to 138.000 (real) X-PLOR> X-PLOR>evaluate ($ini_rad=0.9) EVALUATE: symbol $INI_RAD set to 0.900000 (real) X-PLOR>evaluate ($fin_rad=0.75) EVALUATE: symbol $FIN_RAD set to 0.750000 (real) X-PLOR>evaluate ($radius=$ini_rad) EVALUATE: symbol $RADIUS set to 0.900000 (real) X-PLOR>evaluate ($radfact=($fin_rad/$ini_rad)^(1/$ncycle)) EVALUATE: symbol $RADFACT set to 0.996629 (real) X-PLOR>evaluate ($ini_con=0.003) EVALUATE: symbol $INI_CON set to 0.300000E-02 (real) X-PLOR>evaluate ($fin_con=4.0) EVALUATE: symbol $FIN_CON set to 4.00000 (real) X-PLOR>evaluate ($k_vdw=$ini_con) EVALUATE: symbol $K_VDW set to 0.300000E-02 (real) X-PLOR>evaluate ($k_vdwfact=($fin_con/$ini_con)^(1/$ncycle)) EVALUATE: symbol $K_VDWFACT set to 1.14253 (real) X-PLOR> X-PLOR>evaluate ($i_cool=0) EVALUATE: symbol $I_COOL set to 0.000000E+00 (real) X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 1.00000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2950.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.896966 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.342760E-02 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 -0.00001 0.00001 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 9602 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=20261.177 E(kin)=5845.716 temperature=2896.798 | | Etotal =14415.462 grad(E)=307.232 E(BOND)=2184.050 E(ANGL)=3060.745 | | E(DIHE)=0.000 E(IMPR)=983.678 E(VDW )=59.224 E(CDIH)=6521.092 | | E(NOE )=1461.425 E(PLAN)=145.248 | ------------------------------------------------------------------------------- NBONDS: found 9578 intra-atom interactions NBONDS: found 9516 intra-atom interactions NBONDS: found 9509 intra-atom interactions NBONDS: found 9567 intra-atom interactions NBONDS: found 9576 intra-atom interactions NBONDS: found 9634 intra-atom interactions NBONDS: found 9603 intra-atom interactions NBONDS: found 9563 intra-atom interactions NBONDS: found 9543 intra-atom interactions NBONDS: found 9522 intra-atom interactions NBONDS: found 9469 intra-atom interactions NBONDS: found 9426 intra-atom interactions NBONDS: found 9451 intra-atom interactions NBONDS: found 9395 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=15830.544 E(kin)=6608.289 temperature=3274.685 | | Etotal =9222.255 grad(E)=201.326 E(BOND)=1818.186 E(ANGL)=3243.573 | | E(DIHE)=0.000 E(IMPR)=1364.342 E(VDW )=46.244 E(CDIH)=616.378 | | E(NOE )=1943.301 E(PLAN)=190.231 | ------------------------------------------------------------------------------- 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 $CRITICAL set to 1.11006 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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 9318 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=15835.595 E(kin)=6608.289 temperature=3274.685 | | Etotal =9227.306 grad(E)=201.326 E(BOND)=1818.186 E(ANGL)=3243.573 | | E(DIHE)=0.000 E(IMPR)=1364.342 E(VDW )=51.295 E(CDIH)=616.378 | | E(NOE )=1943.301 E(PLAN)=190.231 | ------------------------------------------------------------------------------- NBONDS: found 9281 intra-atom interactions NBONDS: found 9214 intra-atom interactions NBONDS: found 9224 intra-atom interactions NBONDS: found 9231 intra-atom interactions NBONDS: found 9188 intra-atom interactions NBONDS: found 9095 intra-atom interactions NBONDS: found 9080 intra-atom interactions NBONDS: found 9040 intra-atom interactions NBONDS: found 9013 intra-atom interactions NBONDS: found 8987 intra-atom interactions NBONDS: found 8943 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=15231.440 E(kin)=6009.394 temperature=2977.907 | | Etotal =9222.046 grad(E)=209.391 E(BOND)=1804.235 E(ANGL)=3115.381 | | E(DIHE)=0.000 E(IMPR)=1441.236 E(VDW )=38.923 E(CDIH)=743.649 | | E(NOE )=1902.767 E(PLAN)=175.855 | ------------------------------------------------------------------------------- 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 $CRITICAL set to 1.02686 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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 8905 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=15235.604 E(kin)=6009.394 temperature=2977.907 | | Etotal =9226.210 grad(E)=209.392 E(BOND)=1804.235 E(ANGL)=3115.381 | | E(DIHE)=0.000 E(IMPR)=1441.236 E(VDW )=43.087 E(CDIH)=743.649 | | E(NOE )=1902.767 E(PLAN)=175.855 | ------------------------------------------------------------------------------- NBONDS: found 8929 intra-atom interactions NBONDS: found 8920 intra-atom interactions NBONDS: found 8837 intra-atom interactions NBONDS: found 8767 intra-atom interactions NBONDS: found 8738 intra-atom interactions NBONDS: found 8673 intra-atom interactions NBONDS: found 8576 intra-atom interactions NBONDS: found 8510 intra-atom interactions NBONDS: found 8494 intra-atom interactions NBONDS: found 8451 intra-atom interactions NBONDS: found 8441 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=14642.127 E(kin)=5595.413 temperature=2772.762 | | Etotal =9046.714 grad(E)=209.573 E(BOND)=2010.664 E(ANGL)=3003.991 | | E(DIHE)=0.000 E(IMPR)=1676.501 E(VDW )=30.512 E(CDIH)=439.292 | | E(NOE )=1788.831 E(PLAN)=96.923 | ------------------------------------------------------------------------------- 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 $CRITICAL set to 0.972899 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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 8425 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=14645.276 E(kin)=5595.413 temperature=2772.762 | | Etotal =9049.863 grad(E)=209.573 E(BOND)=2010.664 E(ANGL)=3003.991 | | E(DIHE)=0.000 E(IMPR)=1676.501 E(VDW )=33.661 E(CDIH)=439.292 | | E(NOE )=1788.831 E(PLAN)=96.923 | ------------------------------------------------------------------------------- NBONDS: found 8431 intra-atom interactions NBONDS: found 8408 intra-atom interactions NBONDS: found 8380 intra-atom interactions NBONDS: found 8379 intra-atom interactions NBONDS: found 8332 intra-atom interactions NBONDS: found 8324 intra-atom interactions NBONDS: found 8288 intra-atom interactions NBONDS: found 8293 intra-atom interactions NBONDS: found 8296 intra-atom interactions NBONDS: found 8294 intra-atom interactions NBONDS: found 8295 intra-atom interactions NBONDS: found 8279 intra-atom interactions NBONDS: found 8244 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=14367.922 E(kin)=5602.986 temperature=2776.515 | | Etotal =8764.936 grad(E)=201.029 E(BOND)=2010.800 E(ANGL)=2811.868 | | E(DIHE)=0.000 E(IMPR)=1209.126 E(VDW )=24.886 E(CDIH)=256.810 | | E(NOE )=2418.962 E(PLAN)=32.485 | ------------------------------------------------------------------------------- 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 $CRITICAL set to 0.991612 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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 8224 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=14370.383 E(kin)=5602.986 temperature=2776.515 | | Etotal =8767.398 grad(E)=201.029 E(BOND)=2010.800 E(ANGL)=2811.868 | | E(DIHE)=0.000 E(IMPR)=1209.126 E(VDW )=27.347 E(CDIH)=256.810 | | E(NOE )=2418.962 E(PLAN)=32.485 | ------------------------------------------------------------------------------- NBONDS: found 8158 intra-atom interactions NBONDS: found 8124 intra-atom interactions NBONDS: found 8101 intra-atom interactions NBONDS: found 8056 intra-atom interactions NBONDS: found 8015 intra-atom interactions NBONDS: found 7976 intra-atom interactions NBONDS: found 7965 intra-atom interactions NBONDS: found 7970 intra-atom interactions NBONDS: found 7952 intra-atom interactions NBONDS: found 7917 intra-atom interactions NBONDS: found 7916 intra-atom interactions NBONDS: found 7884 intra-atom interactions NBONDS: found 7862 intra-atom interactions NBONDS: found 7838 intra-atom interactions NBONDS: found 7814 intra-atom interactions NBONDS: found 7807 intra-atom interactions NBONDS: found 7787 intra-atom interactions NBONDS: found 7774 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=12052.195 E(kin)=6159.720 temperature=3052.400 | | Etotal =5892.476 grad(E)=179.307 E(BOND)=1516.594 E(ANGL)=2285.218 | | E(DIHE)=0.000 E(IMPR)=787.742 E(VDW )=18.642 E(CDIH)=38.527 | | E(NOE )=1162.024 E(PLAN)=83.728 | ------------------------------------------------------------------------------- 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 $CRITICAL set to 1.10996 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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 7770 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=12053.929 E(kin)=6159.720 temperature=3052.400 | | Etotal =5894.209 grad(E)=179.307 E(BOND)=1516.594 E(ANGL)=2285.218 | | E(DIHE)=0.000 E(IMPR)=787.742 E(VDW )=20.375 E(CDIH)=38.527 | | E(NOE )=1162.024 E(PLAN)=83.728 | ------------------------------------------------------------------------------- NBONDS: found 7774 intra-atom interactions NBONDS: found 7766 intra-atom interactions NBONDS: found 7751 intra-atom interactions NBONDS: found 7760 intra-atom interactions NBONDS: found 7734 intra-atom interactions NBONDS: found 7694 intra-atom interactions NBONDS: found 7704 intra-atom interactions NBONDS: found 7705 intra-atom interactions NBONDS: found 7686 intra-atom interactions NBONDS: found 7683 intra-atom interactions NBONDS: found 7707 intra-atom interactions NBONDS: found 7698 intra-atom interactions NBONDS: found 7640 intra-atom interactions NBONDS: found 7619 intra-atom interactions NBONDS: found 7636 intra-atom interactions NBONDS: found 7617 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=10601.659 E(kin)=5793.045 temperature=2870.697 | | Etotal =4808.614 grad(E)=172.879 E(BOND)=1393.704 E(ANGL)=1865.676 | | E(DIHE)=0.000 E(IMPR)=551.435 E(VDW )=18.584 E(CDIH)=30.345 | | E(NOE )=880.285 E(PLAN)=68.584 | ------------------------------------------------------------------------------- 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 $CRITICAL set to 1.06322 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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 7606 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=10603.373 E(kin)=5793.045 temperature=2870.697 | | Etotal =4810.328 grad(E)=172.879 E(BOND)=1393.704 E(ANGL)=1865.676 | | E(DIHE)=0.000 E(IMPR)=551.435 E(VDW )=20.298 E(CDIH)=30.345 | | E(NOE )=880.285 E(PLAN)=68.584 | ------------------------------------------------------------------------------- NBONDS: found 7625 intra-atom interactions NBONDS: found 7589 intra-atom interactions NBONDS: found 7607 intra-atom interactions NBONDS: found 7602 intra-atom interactions NBONDS: found 7608 intra-atom interactions NBONDS: found 7580 intra-atom interactions NBONDS: found 7579 intra-atom interactions NBONDS: found 7605 intra-atom interactions NBONDS: found 7594 intra-atom interactions NBONDS: found 7598 intra-atom interactions NBONDS: found 7647 intra-atom interactions NBONDS: found 7657 intra-atom interactions NBONDS: found 7657 intra-atom interactions NBONDS: found 7650 intra-atom interactions NBONDS: found 7673 intra-atom interactions NBONDS: found 7656 intra-atom interactions NBONDS: found 7672 intra-atom interactions NBONDS: found 7658 intra-atom interactions NBONDS: found 7663 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=9849.851 E(kin)=5121.636 temperature=2537.986 | | Etotal =4728.215 grad(E)=164.105 E(BOND)=1405.789 E(ANGL)=1879.074 | | E(DIHE)=0.000 E(IMPR)=509.646 E(VDW )=23.281 E(CDIH)=34.122 | | E(NOE )=833.114 E(PLAN)=43.188 | ------------------------------------------------------------------------------- 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 $CRITICAL set to 0.957730 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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 7671 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=9852.042 E(kin)=5121.636 temperature=2537.986 | | Etotal =4730.406 grad(E)=164.106 E(BOND)=1405.789 E(ANGL)=1879.074 | | E(DIHE)=0.000 E(IMPR)=509.646 E(VDW )=25.472 E(CDIH)=34.122 | | E(NOE )=833.114 E(PLAN)=43.188 | ------------------------------------------------------------------------------- NBONDS: found 7654 intra-atom interactions NBONDS: found 7666 intra-atom interactions NBONDS: found 7642 intra-atom interactions NBONDS: found 7644 intra-atom interactions NBONDS: found 7648 intra-atom interactions NBONDS: found 7682 intra-atom interactions NBONDS: found 7701 intra-atom interactions NBONDS: found 7709 intra-atom interactions NBONDS: found 7708 intra-atom interactions NBONDS: found 7693 intra-atom interactions NBONDS: found 7656 intra-atom interactions NBONDS: found 7667 intra-atom interactions NBONDS: found 7732 intra-atom interactions NBONDS: found 7756 intra-atom interactions NBONDS: found 7778 intra-atom interactions NBONDS: found 7805 intra-atom interactions NBONDS: found 7816 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=9784.053 E(kin)=5281.263 temperature=2617.087 | | Etotal =4502.790 grad(E)=164.083 E(BOND)=1288.993 E(ANGL)=1816.103 | | E(DIHE)=0.000 E(IMPR)=513.921 E(VDW )=31.857 E(CDIH)=36.272 | | E(NOE )=784.312 E(PLAN)=31.332 | ------------------------------------------------------------------------------- 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 $CRITICAL set to 1.00657 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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 7816 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=9787.187 E(kin)=5281.263 temperature=2617.087 | | Etotal =4505.924 grad(E)=164.083 E(BOND)=1288.993 E(ANGL)=1816.103 | | E(DIHE)=0.000 E(IMPR)=513.921 E(VDW )=34.991 E(CDIH)=36.272 | | E(NOE )=784.312 E(PLAN)=31.332 | ------------------------------------------------------------------------------- NBONDS: found 7809 intra-atom interactions NBONDS: found 7826 intra-atom interactions NBONDS: found 7831 intra-atom interactions NBONDS: found 7821 intra-atom interactions NBONDS: found 7809 intra-atom interactions NBONDS: found 7810 intra-atom interactions NBONDS: found 7795 intra-atom interactions NBONDS: found 7773 intra-atom interactions NBONDS: found 7768 intra-atom interactions NBONDS: found 7779 intra-atom interactions NBONDS: found 7727 intra-atom interactions NBONDS: found 7711 intra-atom interactions NBONDS: found 7723 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=9889.705 E(kin)=5188.845 temperature=2571.290 | | Etotal =4700.860 grad(E)=169.749 E(BOND)=1380.338 E(ANGL)=1986.219 | | E(DIHE)=0.000 E(IMPR)=509.765 E(VDW )=34.816 E(CDIH)=63.885 | | E(NOE )=665.785 E(PLAN)=60.051 | ------------------------------------------------------------------------------- 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 $CRITICAL set to 1.00835 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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 7738 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=9893.147 E(kin)=5188.845 temperature=2571.290 | | Etotal =4704.303 grad(E)=169.750 E(BOND)=1380.338 E(ANGL)=1986.219 | | E(DIHE)=0.000 E(IMPR)=509.765 E(VDW )=38.259 E(CDIH)=63.885 | | E(NOE )=665.785 E(PLAN)=60.051 | ------------------------------------------------------------------------------- NBONDS: found 7784 intra-atom interactions NBONDS: found 7784 intra-atom interactions NBONDS: found 7779 intra-atom interactions NBONDS: found 7734 intra-atom interactions NBONDS: found 7721 intra-atom interactions NBONDS: found 7724 intra-atom interactions NBONDS: found 7757 intra-atom interactions NBONDS: found 7752 intra-atom interactions NBONDS: found 7793 intra-atom interactions NBONDS: found 7787 intra-atom interactions NBONDS: found 7774 intra-atom interactions NBONDS: found 7762 intra-atom interactions NBONDS: found 7761 intra-atom interactions NBONDS: found 7761 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=9791.414 E(kin)=5006.609 temperature=2480.985 | | Etotal =4784.805 grad(E)=169.554 E(BOND)=1405.102 E(ANGL)=1818.956 | | E(DIHE)=0.000 E(IMPR)=671.284 E(VDW )=37.414 E(CDIH)=17.990 | | E(NOE )=798.841 E(PLAN)=35.218 | ------------------------------------------------------------------------------- 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 $CRITICAL set to 0.992394 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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 7753 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=9795.108 E(kin)=5006.609 temperature=2480.985 | | Etotal =4788.499 grad(E)=169.555 E(BOND)=1405.102 E(ANGL)=1818.956 | | E(DIHE)=0.000 E(IMPR)=671.284 E(VDW )=41.107 E(CDIH)=17.990 | | E(NOE )=798.841 E(PLAN)=35.218 | ------------------------------------------------------------------------------- NBONDS: found 7762 intra-atom interactions NBONDS: found 7751 intra-atom interactions NBONDS: found 7739 intra-atom interactions NBONDS: found 7764 intra-atom interactions NBONDS: found 7730 intra-atom interactions NBONDS: found 7726 intra-atom interactions NBONDS: found 7697 intra-atom interactions NBONDS: found 7668 intra-atom interactions NBONDS: found 7655 intra-atom interactions NBONDS: found 7690 intra-atom interactions NBONDS: found 7705 intra-atom interactions NBONDS: found 7702 intra-atom interactions NBONDS: found 7693 intra-atom interactions NBONDS: found 7712 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=9753.874 E(kin)=5154.347 temperature=2554.195 | | Etotal =4599.527 grad(E)=164.547 E(BOND)=1221.511 E(ANGL)=1961.367 | | E(DIHE)=0.000 E(IMPR)=535.924 E(VDW )=39.121 E(CDIH)=26.663 | | E(NOE )=783.144 E(PLAN)=31.797 | ------------------------------------------------------------------------------- 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 $CRITICAL set to 1.04253 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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 7709 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=9757.699 E(kin)=5154.347 temperature=2554.195 | | Etotal =4603.352 grad(E)=164.548 E(BOND)=1221.511 E(ANGL)=1961.367 | | E(DIHE)=0.000 E(IMPR)=535.924 E(VDW )=42.946 E(CDIH)=26.663 | | E(NOE )=783.144 E(PLAN)=31.797 | ------------------------------------------------------------------------------- NBONDS: found 7680 intra-atom interactions NBONDS: found 7674 intra-atom interactions NBONDS: found 7690 intra-atom interactions NBONDS: found 7705 intra-atom interactions NBONDS: found 7682 intra-atom interactions NBONDS: found 7671 intra-atom interactions NBONDS: found 7649 intra-atom interactions NBONDS: found 7629 intra-atom interactions NBONDS: found 7546 intra-atom interactions NBONDS: found 7521 intra-atom interactions NBONDS: found 7520 intra-atom interactions NBONDS: found 7513 intra-atom interactions NBONDS: found 7516 intra-atom interactions NBONDS: found 7547 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=9287.204 E(kin)=5050.078 temperature=2502.526 | | Etotal =4237.125 grad(E)=162.412 E(BOND)=1306.193 E(ANGL)=1717.432 | | E(DIHE)=0.000 E(IMPR)=506.988 E(VDW )=33.591 E(CDIH)=10.132 | | E(NOE )=622.577 E(PLAN)=40.212 | ------------------------------------------------------------------------------- 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 $CRITICAL set to 1.04272 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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 7547 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=9290.355 E(kin)=5050.078 temperature=2502.526 | | Etotal =4240.277 grad(E)=162.414 E(BOND)=1306.193 E(ANGL)=1717.432 | | E(DIHE)=0.000 E(IMPR)=506.988 E(VDW )=36.743 E(CDIH)=10.132 | | E(NOE )=622.577 E(PLAN)=40.212 | ------------------------------------------------------------------------------- NBONDS: found 7500 intra-atom interactions NBONDS: found 7463 intra-atom interactions NBONDS: found 7454 intra-atom interactions NBONDS: found 7504 intra-atom interactions NBONDS: found 7513 intra-atom interactions NBONDS: found 7462 intra-atom interactions NBONDS: found 7452 intra-atom interactions NBONDS: found 7487 intra-atom interactions NBONDS: found 7509 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=9049.243 E(kin)=4651.549 temperature=2305.038 | | Etotal =4397.694 grad(E)=162.727 E(BOND)=1371.434 E(ANGL)=1720.688 | | E(DIHE)=0.000 E(IMPR)=536.610 E(VDW )=31.558 E(CDIH)=16.863 | | E(NOE )=696.060 E(PLAN)=24.482 | ------------------------------------------------------------------------------- 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 $CRITICAL set to 0.980867 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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 7532 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=9052.034 E(kin)=4651.549 temperature=2305.038 | | Etotal =4400.486 grad(E)=162.729 E(BOND)=1371.434 E(ANGL)=1720.688 | | E(DIHE)=0.000 E(IMPR)=536.610 E(VDW )=34.349 E(CDIH)=16.863 | | E(NOE )=696.060 E(PLAN)=24.482 | ------------------------------------------------------------------------------- NBONDS: found 7491 intra-atom interactions NBONDS: found 7483 intra-atom interactions NBONDS: found 7475 intra-atom interactions NBONDS: found 7527 intra-atom interactions NBONDS: found 7546 intra-atom interactions NBONDS: found 7596 intra-atom interactions NBONDS: found 7569 intra-atom interactions NBONDS: found 7562 intra-atom interactions NBONDS: found 7565 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=9055.048 E(kin)=4652.596 temperature=2305.557 | | Etotal =4402.452 grad(E)=159.446 E(BOND)=1318.185 E(ANGL)=1768.095 | | E(DIHE)=0.000 E(IMPR)=468.932 E(VDW )=35.277 E(CDIH)=8.157 | | E(NOE )=769.398 E(PLAN)=34.408 | ------------------------------------------------------------------------------- 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 $CRITICAL set to 1.00242 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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 7567 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=9058.227 E(kin)=4652.596 temperature=2305.557 | | Etotal =4405.631 grad(E)=159.447 E(BOND)=1318.185 E(ANGL)=1768.095 | | E(DIHE)=0.000 E(IMPR)=468.932 E(VDW )=38.457 E(CDIH)=8.157 | | E(NOE )=769.398 E(PLAN)=34.408 | ------------------------------------------------------------------------------- NBONDS: found 7587 intra-atom interactions NBONDS: found 7643 intra-atom interactions NBONDS: found 7697 intra-atom interactions NBONDS: found 7760 intra-atom interactions NBONDS: found 7783 intra-atom interactions NBONDS: found 7821 intra-atom interactions NBONDS: found 7837 intra-atom interactions NBONDS: found 7858 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=9124.176 E(kin)=4493.316 temperature=2226.627 | | Etotal =4630.860 grad(E)=172.941 E(BOND)=1341.241 E(ANGL)=2027.273 | | E(DIHE)=0.000 E(IMPR)=429.928 E(VDW )=48.711 E(CDIH)=9.560 | | E(NOE )=735.502 E(PLAN)=38.645 | ------------------------------------------------------------------------------- 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 $CRITICAL set to 0.989612 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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 7855 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=9128.774 E(kin)=4493.316 temperature=2226.627 | | Etotal =4635.458 grad(E)=172.943 E(BOND)=1341.241 E(ANGL)=2027.273 | | E(DIHE)=0.000 E(IMPR)=429.928 E(VDW )=53.309 E(CDIH)=9.560 | | E(NOE )=735.502 E(PLAN)=38.645 | ------------------------------------------------------------------------------- NBONDS: found 7866 intra-atom interactions NBONDS: found 7895 intra-atom interactions NBONDS: found 7913 intra-atom interactions NBONDS: found 7861 intra-atom interactions NBONDS: found 7893 intra-atom interactions NBONDS: found 7866 intra-atom interactions NBONDS: found 7896 intra-atom interactions NBONDS: found 7939 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=8731.510 E(kin)=4505.948 temperature=2232.887 | | Etotal =4225.562 grad(E)=162.914 E(BOND)=1233.423 E(ANGL)=1828.019 | | E(DIHE)=0.000 E(IMPR)=452.655 E(VDW )=71.789 E(CDIH)=11.018 | | E(NOE )=578.009 E(PLAN)=50.649 | ------------------------------------------------------------------------------- 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 $CRITICAL set to 1.01495 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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 7934 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=8738.678 E(kin)=4505.948 temperature=2232.887 | | Etotal =4232.730 grad(E)=162.915 E(BOND)=1233.423 E(ANGL)=1828.019 | | E(DIHE)=0.000 E(IMPR)=452.655 E(VDW )=78.957 E(CDIH)=11.018 | | E(NOE )=578.009 E(PLAN)=50.649 | ------------------------------------------------------------------------------- NBONDS: found 7973 intra-atom interactions NBONDS: found 7969 intra-atom interactions NBONDS: found 8057 intra-atom interactions NBONDS: found 8079 intra-atom interactions NBONDS: found 8129 intra-atom interactions NBONDS: found 8218 intra-atom interactions NBONDS: found 8241 intra-atom interactions NBONDS: found 8251 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=8471.091 E(kin)=4351.193 temperature=2156.199 | | Etotal =4119.898 grad(E)=158.009 E(BOND)=1288.523 E(ANGL)=1751.010 | | E(DIHE)=0.000 E(IMPR)=461.468 E(VDW )=109.475 E(CDIH)=18.555 | | E(NOE )=453.414 E(PLAN)=37.453 | ------------------------------------------------------------------------------- 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 $CRITICAL set to 1.00288 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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 8264 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=8482.522 E(kin)=4351.193 temperature=2156.199 | | Etotal =4131.328 grad(E)=158.009 E(BOND)=1288.523 E(ANGL)=1751.010 | | E(DIHE)=0.000 E(IMPR)=461.468 E(VDW )=120.905 E(CDIH)=18.555 | | E(NOE )=453.414 E(PLAN)=37.453 | ------------------------------------------------------------------------------- NBONDS: found 8261 intra-atom interactions NBONDS: found 8316 intra-atom interactions NBONDS: found 8330 intra-atom interactions NBONDS: found 8309 intra-atom interactions NBONDS: found 8317 intra-atom interactions NBONDS: found 8385 intra-atom interactions NBONDS: found 8415 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=8347.335 E(kin)=4023.906 temperature=1994.014 | | Etotal =4323.430 grad(E)=158.651 E(BOND)=1353.361 E(ANGL)=1830.394 | | E(DIHE)=0.000 E(IMPR)=508.933 E(VDW )=154.651 E(CDIH)=43.760 | | E(NOE )=405.985 E(PLAN)=26.346 | ------------------------------------------------------------------------------- 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 $CRITICAL set to 0.949531 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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 8443 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=8363.999 E(kin)=4023.906 temperature=1994.014 | | Etotal =4340.093 grad(E)=158.652 E(BOND)=1353.361 E(ANGL)=1830.394 | | E(DIHE)=0.000 E(IMPR)=508.933 E(VDW )=171.315 E(CDIH)=43.760 | | E(NOE )=405.985 E(PLAN)=26.346 | ------------------------------------------------------------------------------- NBONDS: found 8461 intra-atom interactions NBONDS: found 8490 intra-atom interactions NBONDS: found 8439 intra-atom interactions NBONDS: found 8416 intra-atom interactions NBONDS: found 8452 intra-atom interactions NBONDS: found 8409 intra-atom interactions NBONDS: found 8351 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=8236.519 E(kin)=3951.740 temperature=1958.253 | | Etotal =4284.778 grad(E)=161.131 E(BOND)=1274.601 E(ANGL)=1880.152 | | E(DIHE)=0.000 E(IMPR)=446.106 E(VDW )=150.036 E(CDIH)=26.971 | | E(NOE )=475.036 E(PLAN)=31.877 | ------------------------------------------------------------------------------- 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 $CRITICAL set to 0.955246 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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 8393 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=8252.552 E(kin)=3951.740 temperature=1958.253 | | Etotal =4300.811 grad(E)=161.133 E(BOND)=1274.601 E(ANGL)=1880.152 | | E(DIHE)=0.000 E(IMPR)=446.106 E(VDW )=166.069 E(CDIH)=26.971 | | E(NOE )=475.036 E(PLAN)=31.877 | ------------------------------------------------------------------------------- NBONDS: found 8400 intra-atom interactions NBONDS: found 8392 intra-atom interactions NBONDS: found 8383 intra-atom interactions NBONDS: found 8342 intra-atom interactions NBONDS: found 8374 intra-atom interactions NBONDS: found 8391 intra-atom interactions NBONDS: found 8338 intra-atom interactions NBONDS: found 8291 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=8185.868 E(kin)=3947.604 temperature=1956.203 | | Etotal =4238.265 grad(E)=158.678 E(BOND)=1213.140 E(ANGL)=1810.965 | | E(DIHE)=0.000 E(IMPR)=472.121 E(VDW )=176.009 E(CDIH)=24.782 | | E(NOE )=506.469 E(PLAN)=34.779 | ------------------------------------------------------------------------------- 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 $CRITICAL set to 0.978102 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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 8277 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=8204.860 E(kin)=3947.604 temperature=1956.203 | | Etotal =4257.256 grad(E)=158.683 E(BOND)=1213.140 E(ANGL)=1810.965 | | E(DIHE)=0.000 E(IMPR)=472.121 E(VDW )=195.001 E(CDIH)=24.782 | | E(NOE )=506.469 E(PLAN)=34.779 | ------------------------------------------------------------------------------- NBONDS: found 8275 intra-atom interactions NBONDS: found 8233 intra-atom interactions NBONDS: found 8211 intra-atom interactions NBONDS: found 8220 intra-atom interactions NBONDS: found 8220 intra-atom interactions NBONDS: found 8193 intra-atom interactions NBONDS: found 8171 intra-atom interactions NBONDS: found 8102 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=8051.816 E(kin)=3984.501 temperature=1974.487 | | Etotal =4067.315 grad(E)=151.303 E(BOND)=1203.874 E(ANGL)=1658.796 | | E(DIHE)=0.000 E(IMPR)=411.321 E(VDW )=186.902 E(CDIH)=69.492 | | E(NOE )=495.768 E(PLAN)=41.163 | ------------------------------------------------------------------------------- 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 $CRITICAL set to 1.01256 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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 8095 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=8071.927 E(kin)=3984.501 temperature=1974.487 | | Etotal =4087.426 grad(E)=151.305 E(BOND)=1203.874 E(ANGL)=1658.796 | | E(DIHE)=0.000 E(IMPR)=411.321 E(VDW )=207.013 E(CDIH)=69.492 | | E(NOE )=495.768 E(PLAN)=41.163 | ------------------------------------------------------------------------------- NBONDS: found 8113 intra-atom interactions NBONDS: found 8117 intra-atom interactions NBONDS: found 8080 intra-atom interactions NBONDS: found 8057 intra-atom interactions NBONDS: found 8078 intra-atom interactions NBONDS: found 8098 intra-atom interactions NBONDS: found 8037 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=7718.000 E(kin)=3693.532 temperature=1830.300 | | Etotal =4024.468 grad(E)=156.430 E(BOND)=1210.394 E(ANGL)=1728.873 | | E(DIHE)=0.000 E(IMPR)=450.591 E(VDW )=170.351 E(CDIH)=22.716 | | E(NOE )=423.281 E(PLAN)=18.263 | ------------------------------------------------------------------------------- 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 $CRITICAL set to 0.963316 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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 8040 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=7736.051 E(kin)=3693.532 temperature=1830.300 | | Etotal =4042.519 grad(E)=156.432 E(BOND)=1210.394 E(ANGL)=1728.873 | | E(DIHE)=0.000 E(IMPR)=450.591 E(VDW )=188.402 E(CDIH)=22.716 | | E(NOE )=423.281 E(PLAN)=18.263 | ------------------------------------------------------------------------------- NBONDS: found 8023 intra-atom interactions NBONDS: found 7959 intra-atom interactions NBONDS: found 7867 intra-atom interactions NBONDS: found 7890 intra-atom interactions NBONDS: found 7857 intra-atom interactions NBONDS: found 7868 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=7434.691 E(kin)=3635.883 temperature=1801.733 | | Etotal =3798.808 grad(E)=146.809 E(BOND)=1146.009 E(ANGL)=1603.115 | | E(DIHE)=0.000 E(IMPR)=463.208 E(VDW )=145.834 E(CDIH)=35.413 | | E(NOE )=374.539 E(PLAN)=30.691 | ------------------------------------------------------------------------------- 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 $CRITICAL set to 0.973909 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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 7916 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=7449.824 E(kin)=3635.883 temperature=1801.733 | | Etotal =3813.942 grad(E)=146.811 E(BOND)=1146.009 E(ANGL)=1603.115 | | E(DIHE)=0.000 E(IMPR)=463.208 E(VDW )=160.967 E(CDIH)=35.413 | | E(NOE )=374.539 E(PLAN)=30.691 | ------------------------------------------------------------------------------- NBONDS: found 7890 intra-atom interactions NBONDS: found 7863 intra-atom interactions NBONDS: found 7887 intra-atom interactions NBONDS: found 7889 intra-atom interactions NBONDS: found 7857 intra-atom interactions NBONDS: found 7861 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=7260.585 E(kin)=3650.212 temperature=1808.833 | | Etotal =3610.373 grad(E)=146.964 E(BOND)=1018.316 E(ANGL)=1667.376 | | E(DIHE)=0.000 E(IMPR)=418.573 E(VDW )=144.624 E(CDIH)=14.346 | | E(NOE )=326.049 E(PLAN)=21.089 | ------------------------------------------------------------------------------- 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 $CRITICAL set to 1.00491 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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 7850 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=7275.315 E(kin)=3650.212 temperature=1808.833 | | Etotal =3625.103 grad(E)=146.969 E(BOND)=1018.316 E(ANGL)=1667.376 | | E(DIHE)=0.000 E(IMPR)=418.573 E(VDW )=159.354 E(CDIH)=14.346 | | E(NOE )=326.049 E(PLAN)=21.089 | ------------------------------------------------------------------------------- NBONDS: found 7870 intra-atom interactions NBONDS: found 7828 intra-atom interactions NBONDS: found 7841 intra-atom interactions NBONDS: found 7793 intra-atom interactions NBONDS: found 7774 intra-atom interactions NBONDS: found 7756 intra-atom interactions NBONDS: found 7758 intra-atom interactions NBONDS: found 7733 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=7056.261 E(kin)=3575.120 temperature=1771.622 | | Etotal =3481.141 grad(E)=146.922 E(BOND)=1090.087 E(ANGL)=1497.418 | | E(DIHE)=0.000 E(IMPR)=410.735 E(VDW )=136.972 E(CDIH)=31.409 | | E(NOE )=278.442 E(PLAN)=36.078 | ------------------------------------------------------------------------------- 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 $CRITICAL set to 1.01236 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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 7746 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=7069.998 E(kin)=3575.120 temperature=1771.622 | | Etotal =3494.878 grad(E)=146.921 E(BOND)=1090.087 E(ANGL)=1497.418 | | E(DIHE)=0.000 E(IMPR)=410.735 E(VDW )=150.709 E(CDIH)=31.409 | | E(NOE )=278.442 E(PLAN)=36.078 | ------------------------------------------------------------------------------- NBONDS: found 7783 intra-atom interactions NBONDS: found 7834 intra-atom interactions NBONDS: found 7830 intra-atom interactions NBONDS: found 7839 intra-atom interactions NBONDS: found 7891 intra-atom interactions NBONDS: found 7927 intra-atom interactions NBONDS: found 7900 intra-atom interactions NBONDS: found 7950 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=6923.576 E(kin)=3409.063 temperature=1689.334 | | Etotal =3514.513 grad(E)=143.104 E(BOND)=997.510 E(ANGL)=1537.540 | | E(DIHE)=0.000 E(IMPR)=446.142 E(VDW )=172.753 E(CDIH)=15.606 | | E(NOE )=314.952 E(PLAN)=30.009 | ------------------------------------------------------------------------------- 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 $CRITICAL set to 0.993726 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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 7998 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=6941.247 E(kin)=3409.063 temperature=1689.334 | | Etotal =3532.184 grad(E)=143.104 E(BOND)=997.510 E(ANGL)=1537.540 | | E(DIHE)=0.000 E(IMPR)=446.142 E(VDW )=190.425 E(CDIH)=15.606 | | E(NOE )=314.952 E(PLAN)=30.009 | ------------------------------------------------------------------------------- NBONDS: found 8002 intra-atom interactions NBONDS: found 8054 intra-atom interactions NBONDS: found 8089 intra-atom interactions NBONDS: found 8171 intra-atom interactions NBONDS: found 8176 intra-atom interactions NBONDS: found 8167 intra-atom interactions NBONDS: found 8200 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=6837.355 E(kin)=3301.027 temperature=1635.797 | | Etotal =3536.329 grad(E)=144.162 E(BOND)=1099.646 E(ANGL)=1460.596 | | E(DIHE)=0.000 E(IMPR)=417.931 E(VDW )=228.348 E(CDIH)=20.187 | | E(NOE )=287.340 E(PLAN)=22.280 | ------------------------------------------------------------------------------- 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 $CRITICAL set to 0.991392 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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 8207 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=6861.339 E(kin)=3301.027 temperature=1635.797 | | Etotal =3560.313 grad(E)=144.165 E(BOND)=1099.646 E(ANGL)=1460.596 | | E(DIHE)=0.000 E(IMPR)=417.931 E(VDW )=252.333 E(CDIH)=20.187 | | E(NOE )=287.340 E(PLAN)=22.280 | ------------------------------------------------------------------------------- NBONDS: found 8270 intra-atom interactions NBONDS: found 8275 intra-atom interactions NBONDS: found 8292 intra-atom interactions NBONDS: found 8294 intra-atom interactions NBONDS: found 8301 intra-atom interactions NBONDS: found 8340 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=6572.132 E(kin)=3215.457 temperature=1593.394 | | Etotal =3356.675 grad(E)=141.646 E(BOND)=995.060 E(ANGL)=1422.647 | | E(DIHE)=0.000 E(IMPR)=362.459 E(VDW )=202.420 E(CDIH)=29.375 | | E(NOE )=311.032 E(PLAN)=33.682 | ------------------------------------------------------------------------------- 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 $CRITICAL set to 0.995871 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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 8337 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=6592.501 E(kin)=3215.457 temperature=1593.394 | | Etotal =3377.044 grad(E)=141.655 E(BOND)=995.060 E(ANGL)=1422.647 | | E(DIHE)=0.000 E(IMPR)=362.459 E(VDW )=222.790 E(CDIH)=29.375 | | E(NOE )=311.032 E(PLAN)=33.682 | ------------------------------------------------------------------------------- NBONDS: found 8300 intra-atom interactions NBONDS: found 8269 intra-atom interactions NBONDS: found 8256 intra-atom interactions NBONDS: found 8208 intra-atom interactions NBONDS: found 8179 intra-atom interactions NBONDS: found 8149 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=6336.922 E(kin)=3128.835 temperature=1550.469 | | Etotal =3208.087 grad(E)=139.796 E(BOND)=901.122 E(ANGL)=1422.022 | | E(DIHE)=0.000 E(IMPR)=350.702 E(VDW )=171.267 E(CDIH)=23.336 | | E(NOE )=315.402 E(PLAN)=24.236 | ------------------------------------------------------------------------------- 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 $CRITICAL set to 1.00030 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 30.0000 (real) X-PLOR> evaluate ($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 8093 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=6353.616 E(kin)=3128.835 temperature=1550.469 | | Etotal =3224.781 grad(E)=139.805 E(BOND)=901.122 E(ANGL)=1422.022 | | E(DIHE)=0.000 E(IMPR)=350.702 E(VDW )=187.962 E(CDIH)=23.336 | | E(NOE )=315.402 E(PLAN)=24.236 | ------------------------------------------------------------------------------- NBONDS: found 8012 intra-atom interactions NBONDS: found 8021 intra-atom interactions NBONDS: found 8009 intra-atom interactions NBONDS: found 7993 intra-atom interactions NBONDS: found 7990 intra-atom interactions NBONDS: found 7971 intra-atom interactions NBONDS: found 7967 intra-atom interactions NBONDS: found 7966 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=6158.845 E(kin)=3101.524 temperature=1536.935 | | Etotal =3057.322 grad(E)=136.153 E(BOND)=909.423 E(ANGL)=1313.009 | | E(DIHE)=0.000 E(IMPR)=349.886 E(VDW )=152.504 E(CDIH)=14.985 | | E(NOE )=291.823 E(PLAN)=25.692 | ------------------------------------------------------------------------------- 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 $CRITICAL set to 1.02462 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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 7985 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=6173.430 E(kin)=3101.524 temperature=1536.935 | | Etotal =3071.907 grad(E)=136.161 E(BOND)=909.423 E(ANGL)=1313.009 | | E(DIHE)=0.000 E(IMPR)=349.886 E(VDW )=167.089 E(CDIH)=14.985 | | E(NOE )=291.823 E(PLAN)=25.692 | ------------------------------------------------------------------------------- NBONDS: found 8003 intra-atom interactions NBONDS: found 7983 intra-atom interactions NBONDS: found 7962 intra-atom interactions NBONDS: found 7926 intra-atom interactions NBONDS: found 7921 intra-atom interactions NBONDS: found 7873 intra-atom interactions NBONDS: found 7844 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=5974.242 E(kin)=2935.811 temperature=1454.818 | | Etotal =3038.432 grad(E)=134.976 E(BOND)=911.827 E(ANGL)=1300.390 | | E(DIHE)=0.000 E(IMPR)=336.417 E(VDW )=151.765 E(CDIH)=24.549 | | E(NOE )=293.266 E(PLAN)=20.216 | ------------------------------------------------------------------------------- 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 $CRITICAL set to 1.00332 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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 7846 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=5988.831 E(kin)=2935.811 temperature=1454.818 | | Etotal =3053.020 grad(E)=134.983 E(BOND)=911.827 E(ANGL)=1300.390 | | E(DIHE)=0.000 E(IMPR)=336.417 E(VDW )=166.354 E(CDIH)=24.549 | | E(NOE )=293.266 E(PLAN)=20.216 | ------------------------------------------------------------------------------- NBONDS: found 7800 intra-atom interactions NBONDS: found 7803 intra-atom interactions NBONDS: found 7723 intra-atom interactions NBONDS: found 7651 intra-atom interactions NBONDS: found 7589 intra-atom interactions NBONDS: found 7600 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=5704.175 E(kin)=2871.207 temperature=1422.804 | | Etotal =2832.968 grad(E)=132.428 E(BOND)=848.184 E(ANGL)=1201.658 | | E(DIHE)=0.000 E(IMPR)=333.033 E(VDW )=106.952 E(CDIH)=9.943 | | E(NOE )=310.574 E(PLAN)=22.624 | ------------------------------------------------------------------------------- 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 $CRITICAL set to 1.01629 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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 7599 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=5713.452 E(kin)=2871.207 temperature=1422.804 | | Etotal =2842.245 grad(E)=132.434 E(BOND)=848.184 E(ANGL)=1201.658 | | E(DIHE)=0.000 E(IMPR)=333.033 E(VDW )=116.229 E(CDIH)=9.943 | | E(NOE )=310.574 E(PLAN)=22.624 | ------------------------------------------------------------------------------- NBONDS: found 7558 intra-atom interactions NBONDS: found 7560 intra-atom interactions NBONDS: found 7529 intra-atom interactions NBONDS: found 7526 intra-atom interactions NBONDS: found 7532 intra-atom interactions NBONDS: found 7492 intra-atom interactions NBONDS: found 7518 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=5518.613 E(kin)=2779.587 temperature=1377.402 | | Etotal =2739.026 grad(E)=129.616 E(BOND)=837.675 E(ANGL)=1162.412 | | E(DIHE)=0.000 E(IMPR)=327.211 E(VDW )=127.979 E(CDIH)=14.025 | | E(NOE )=246.585 E(PLAN)=23.138 | ------------------------------------------------------------------------------- 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 $CRITICAL set to 1.02030 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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 7519 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=5529.992 E(kin)=2779.587 temperature=1377.402 | | Etotal =2750.406 grad(E)=129.623 E(BOND)=837.675 E(ANGL)=1162.412 | | E(DIHE)=0.000 E(IMPR)=327.211 E(VDW )=139.359 E(CDIH)=14.025 | | E(NOE )=246.585 E(PLAN)=23.138 | ------------------------------------------------------------------------------- NBONDS: found 7532 intra-atom interactions NBONDS: found 7509 intra-atom interactions NBONDS: found 7523 intra-atom interactions NBONDS: found 7539 intra-atom interactions NBONDS: found 7552 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=5277.011 E(kin)=2612.526 temperature=1294.616 | | Etotal =2664.486 grad(E)=126.971 E(BOND)=776.254 E(ANGL)=1143.083 | | E(DIHE)=0.000 E(IMPR)=309.182 E(VDW )=121.308 E(CDIH)=11.967 | | E(NOE )=271.967 E(PLAN)=30.724 | ------------------------------------------------------------------------------- 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 $CRITICAL set to 0.995859 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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 7474 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=5287.419 E(kin)=2612.526 temperature=1294.616 | | Etotal =2674.893 grad(E)=126.974 E(BOND)=776.254 E(ANGL)=1143.083 | | E(DIHE)=0.000 E(IMPR)=309.182 E(VDW )=131.716 E(CDIH)=11.967 | | E(NOE )=271.967 E(PLAN)=30.724 | ------------------------------------------------------------------------------- NBONDS: found 7484 intra-atom interactions NBONDS: found 7434 intra-atom interactions NBONDS: found 7421 intra-atom interactions NBONDS: found 7468 intra-atom interactions NBONDS: found 7482 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=5095.248 E(kin)=2582.217 temperature=1279.597 | | Etotal =2513.030 grad(E)=128.198 E(BOND)=750.660 E(ANGL)=1091.455 | | E(DIHE)=0.000 E(IMPR)=287.299 E(VDW )=127.015 E(CDIH)=7.026 | | E(NOE )=222.304 E(PLAN)=27.272 | ------------------------------------------------------------------------------- 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 $CRITICAL set to 1.02368 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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 7501 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=5105.896 E(kin)=2582.217 temperature=1279.597 | | Etotal =2523.679 grad(E)=128.204 E(BOND)=750.660 E(ANGL)=1091.455 | | E(DIHE)=0.000 E(IMPR)=287.299 E(VDW )=137.663 E(CDIH)=7.026 | | E(NOE )=222.304 E(PLAN)=27.272 | ------------------------------------------------------------------------------- NBONDS: found 7521 intra-atom interactions NBONDS: found 7526 intra-atom interactions NBONDS: found 7516 intra-atom interactions NBONDS: found 7497 intra-atom interactions NBONDS: found 7548 intra-atom interactions NBONDS: found 7544 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=4871.879 E(kin)=2366.096 temperature=1172.500 | | Etotal =2505.783 grad(E)=123.567 E(BOND)=744.163 E(ANGL)=1025.974 | | E(DIHE)=0.000 E(IMPR)=337.514 E(VDW )=121.195 E(CDIH)=10.951 | | E(NOE )=234.810 E(PLAN)=31.177 | ------------------------------------------------------------------------------- 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 $CRITICAL set to 0.977083 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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 7500 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=4881.845 E(kin)=2366.096 temperature=1172.500 | | Etotal =2515.749 grad(E)=123.574 E(BOND)=744.163 E(ANGL)=1025.974 | | E(DIHE)=0.000 E(IMPR)=337.514 E(VDW )=131.161 E(CDIH)=10.951 | | E(NOE )=234.810 E(PLAN)=31.177 | ------------------------------------------------------------------------------- NBONDS: found 7469 intra-atom interactions NBONDS: found 7397 intra-atom interactions NBONDS: found 7409 intra-atom interactions NBONDS: found 7395 intra-atom interactions NBONDS: found 7367 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=4673.894 E(kin)=2309.484 temperature=1144.446 | | Etotal =2364.410 grad(E)=119.582 E(BOND)=642.953 E(ANGL)=1083.739 | | E(DIHE)=0.000 E(IMPR)=304.047 E(VDW )=94.730 E(CDIH)=4.003 | | E(NOE )=207.977 E(PLAN)=26.961 | ------------------------------------------------------------------------------- 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 $CRITICAL set to 0.995171 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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 7388 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=4681.006 E(kin)=2309.484 temperature=1144.446 | | Etotal =2371.522 grad(E)=119.587 E(BOND)=642.953 E(ANGL)=1083.739 | | E(DIHE)=0.000 E(IMPR)=304.047 E(VDW )=101.842 E(CDIH)=4.003 | | E(NOE )=207.977 E(PLAN)=26.961 | ------------------------------------------------------------------------------- NBONDS: found 7357 intra-atom interactions NBONDS: found 7345 intra-atom interactions NBONDS: found 7403 intra-atom interactions NBONDS: found 7391 intra-atom interactions NBONDS: found 7403 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=4482.613 E(kin)=2165.162 temperature=1072.929 | | Etotal =2317.450 grad(E)=121.031 E(BOND)=695.703 E(ANGL)=991.595 | | E(DIHE)=0.000 E(IMPR)=265.089 E(VDW )=104.328 E(CDIH)=2.515 | | E(NOE )=231.765 E(PLAN)=26.456 | ------------------------------------------------------------------------------- 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 $CRITICAL set to 0.975390 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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 7388 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=4490.630 E(kin)=2165.162 temperature=1072.929 | | Etotal =2325.467 grad(E)=121.031 E(BOND)=695.703 E(ANGL)=991.595 | | E(DIHE)=0.000 E(IMPR)=265.089 E(VDW )=112.345 E(CDIH)=2.515 | | E(NOE )=231.765 E(PLAN)=26.456 | ------------------------------------------------------------------------------- NBONDS: found 7366 intra-atom interactions NBONDS: found 7395 intra-atom interactions NBONDS: found 7334 intra-atom interactions NBONDS: found 7310 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=4334.692 E(kin)=2164.211 temperature=1072.457 | | Etotal =2170.481 grad(E)=117.588 E(BOND)=682.280 E(ANGL)=889.343 | | E(DIHE)=0.000 E(IMPR)=259.178 E(VDW )=120.427 E(CDIH)=7.857 | | E(NOE )=192.237 E(PLAN)=19.158 | ------------------------------------------------------------------------------- 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 $CRITICAL set to 1.02139 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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 7324 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=4344.567 E(kin)=2164.211 temperature=1072.457 | | Etotal =2180.357 grad(E)=117.588 E(BOND)=682.280 E(ANGL)=889.343 | | E(DIHE)=0.000 E(IMPR)=259.178 E(VDW )=130.302 E(CDIH)=7.857 | | E(NOE )=192.237 E(PLAN)=19.158 | ------------------------------------------------------------------------------- NBONDS: found 7343 intra-atom interactions NBONDS: found 7307 intra-atom interactions NBONDS: found 7298 intra-atom interactions NBONDS: found 7268 intra-atom interactions NBONDS: found 7231 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=4155.214 E(kin)=2098.300 temperature=1039.796 | | Etotal =2056.913 grad(E)=114.034 E(BOND)=603.871 E(ANGL)=860.755 | | E(DIHE)=0.000 E(IMPR)=236.688 E(VDW )=90.015 E(CDIH)=3.293 | | E(NOE )=246.004 E(PLAN)=16.287 | ------------------------------------------------------------------------------- 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 $CRITICAL set to 1.03980 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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 7246 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=4161.558 E(kin)=2098.300 temperature=1039.796 | | Etotal =2063.257 grad(E)=114.033 E(BOND)=603.871 E(ANGL)=860.755 | | E(DIHE)=0.000 E(IMPR)=236.688 E(VDW )=96.359 E(CDIH)=3.293 | | E(NOE )=246.004 E(PLAN)=16.287 | ------------------------------------------------------------------------------- NBONDS: found 7255 intra-atom interactions NBONDS: found 7305 intra-atom interactions NBONDS: found 7327 intra-atom interactions NBONDS: found 7390 intra-atom interactions NBONDS: found 7443 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=4006.677 E(kin)=1916.438 temperature=949.675 | | Etotal =2090.239 grad(E)=112.357 E(BOND)=597.382 E(ANGL)=873.277 | | E(DIHE)=0.000 E(IMPR)=263.075 E(VDW )=141.416 E(CDIH)=6.482 | | E(NOE )=181.122 E(PLAN)=27.485 | ------------------------------------------------------------------------------- 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 $CRITICAL set to 0.999658 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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 7450 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=4017.861 E(kin)=1916.438 temperature=949.675 | | Etotal =2101.423 grad(E)=112.364 E(BOND)=597.382 E(ANGL)=873.277 | | E(DIHE)=0.000 E(IMPR)=263.075 E(VDW )=152.600 E(CDIH)=6.482 | | E(NOE )=181.122 E(PLAN)=27.485 | ------------------------------------------------------------------------------- NBONDS: found 7479 intra-atom interactions NBONDS: found 7498 intra-atom interactions NBONDS: found 7505 intra-atom interactions NBONDS: found 7489 intra-atom interactions NBONDS: found 7476 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=3833.098 E(kin)=1792.251 temperature=888.136 | | Etotal =2040.847 grad(E)=110.931 E(BOND)=580.573 E(ANGL)=881.643 | | E(DIHE)=0.000 E(IMPR)=239.351 E(VDW )=134.717 E(CDIH)=6.188 | | E(NOE )=171.958 E(PLAN)=26.416 | ------------------------------------------------------------------------------- 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 $CRITICAL set to 0.986817 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 43.0000 (real) X-PLOR> evaluate ($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 7475 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=3843.595 E(kin)=1792.251 temperature=888.136 | | Etotal =2051.344 grad(E)=110.926 E(BOND)=580.573 E(ANGL)=881.643 | | E(DIHE)=0.000 E(IMPR)=239.351 E(VDW )=145.214 E(CDIH)=6.188 | | E(NOE )=171.958 E(PLAN)=26.416 | ------------------------------------------------------------------------------- NBONDS: found 7479 intra-atom interactions NBONDS: found 7486 intra-atom interactions NBONDS: found 7448 intra-atom interactions NBONDS: found 7474 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=3595.468 E(kin)=1746.658 temperature=865.542 | | Etotal =1848.810 grad(E)=102.755 E(BOND)=546.538 E(ANGL)=797.347 | | E(DIHE)=0.000 E(IMPR)=207.405 E(VDW )=122.323 E(CDIH)=8.837 | | E(NOE )=147.218 E(PLAN)=19.142 | ------------------------------------------------------------------------------- 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 $CRITICAL set to 1.01829 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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 7496 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=3604.543 E(kin)=1746.658 temperature=865.542 | | Etotal =1857.885 grad(E)=102.759 E(BOND)=546.538 E(ANGL)=797.347 | | E(DIHE)=0.000 E(IMPR)=207.405 E(VDW )=131.398 E(CDIH)=8.837 | | E(NOE )=147.218 E(PLAN)=19.142 | ------------------------------------------------------------------------------- NBONDS: found 7510 intra-atom interactions NBONDS: found 7493 intra-atom interactions NBONDS: found 7480 intra-atom interactions NBONDS: found 7457 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=3435.239 E(kin)=1615.999 temperature=800.795 | | Etotal =1819.240 grad(E)=100.066 E(BOND)=517.714 E(ANGL)=783.764 | | E(DIHE)=0.000 E(IMPR)=187.502 E(VDW )=143.500 E(CDIH)=4.901 | | E(NOE )=154.626 E(PLAN)=27.234 | ------------------------------------------------------------------------------- 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 $CRITICAL set to 1.00099 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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 7451 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=3446.266 E(kin)=1615.999 temperature=800.795 | | Etotal =1830.268 grad(E)=100.075 E(BOND)=517.714 E(ANGL)=783.764 | | E(DIHE)=0.000 E(IMPR)=187.502 E(VDW )=154.527 E(CDIH)=4.901 | | E(NOE )=154.626 E(PLAN)=27.234 | ------------------------------------------------------------------------------- NBONDS: found 7418 intra-atom interactions NBONDS: found 7373 intra-atom interactions NBONDS: found 7374 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=3239.161 E(kin)=1545.134 temperature=765.679 | | Etotal =1694.027 grad(E)=98.481 E(BOND)=456.629 E(ANGL)=757.377 | | E(DIHE)=0.000 E(IMPR)=193.992 E(VDW )=120.834 E(CDIH)=7.656 | | E(NOE )=140.502 E(PLAN)=17.037 | ------------------------------------------------------------------------------- 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 $CRITICAL set to 1.02091 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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 7374 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=3247.911 E(kin)=1545.134 temperature=765.679 | | Etotal =1702.777 grad(E)=98.493 E(BOND)=456.629 E(ANGL)=757.377 | | E(DIHE)=0.000 E(IMPR)=193.992 E(VDW )=129.585 E(CDIH)=7.656 | | E(NOE )=140.502 E(PLAN)=17.037 | ------------------------------------------------------------------------------- NBONDS: found 7347 intra-atom interactions NBONDS: found 7336 intra-atom interactions NBONDS: found 7362 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=3015.565 E(kin)=1430.272 temperature=708.760 | | Etotal =1585.293 grad(E)=98.126 E(BOND)=452.536 E(ANGL)=645.580 | | E(DIHE)=0.000 E(IMPR)=191.065 E(VDW )=131.390 E(CDIH)=10.246 | | E(NOE )=136.192 E(PLAN)=18.284 | ------------------------------------------------------------------------------- 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 $CRITICAL set to 1.01251 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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 7380 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=3025.449 E(kin)=1430.272 temperature=708.760 | | Etotal =1595.177 grad(E)=98.141 E(BOND)=452.536 E(ANGL)=645.580 | | E(DIHE)=0.000 E(IMPR)=191.065 E(VDW )=141.274 E(CDIH)=10.246 | | E(NOE )=136.192 E(PLAN)=18.284 | ------------------------------------------------------------------------------- NBONDS: found 7378 intra-atom interactions NBONDS: found 7385 intra-atom interactions NBONDS: found 7407 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=2822.466 E(kin)=1349.816 temperature=668.891 | | Etotal =1472.650 grad(E)=93.863 E(BOND)=396.392 E(ANGL)=624.941 | | E(DIHE)=0.000 E(IMPR)=184.004 E(VDW )=121.055 E(CDIH)=5.179 | | E(NOE )=125.293 E(PLAN)=15.786 | ------------------------------------------------------------------------------- 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 $CRITICAL set to 1.02906 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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 7421 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=2830.754 E(kin)=1349.816 temperature=668.891 | | Etotal =1480.938 grad(E)=93.867 E(BOND)=396.392 E(ANGL)=624.941 | | E(DIHE)=0.000 E(IMPR)=184.004 E(VDW )=129.343 E(CDIH)=5.179 | | E(NOE )=125.293 E(PLAN)=15.786 | ------------------------------------------------------------------------------- NBONDS: found 7477 intra-atom interactions NBONDS: found 7486 intra-atom interactions NBONDS: found 7496 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=2639.394 E(kin)=1256.761 temperature=622.778 | | Etotal =1382.633 grad(E)=86.454 E(BOND)=369.252 E(ANGL)=570.049 | | E(DIHE)=0.000 E(IMPR)=172.844 E(VDW )=117.826 E(CDIH)=5.592 | | E(NOE )=128.088 E(PLAN)=18.982 | ------------------------------------------------------------------------------- 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 $CRITICAL set to 1.03796 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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 7485 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=2647.977 E(kin)=1256.761 temperature=622.778 | | Etotal =1391.216 grad(E)=86.457 E(BOND)=369.252 E(ANGL)=570.049 | | E(DIHE)=0.000 E(IMPR)=172.844 E(VDW )=126.409 E(CDIH)=5.592 | | E(NOE )=128.088 E(PLAN)=18.982 | ------------------------------------------------------------------------------- NBONDS: found 7492 intra-atom interactions NBONDS: found 7494 intra-atom interactions NBONDS: found 7421 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=2444.775 E(kin)=1112.473 temperature=551.277 | | Etotal =1332.302 grad(E)=86.848 E(BOND)=361.034 E(ANGL)=573.434 | | E(DIHE)=0.000 E(IMPR)=148.251 E(VDW )=121.965 E(CDIH)=1.406 | | E(NOE )=106.927 E(PLAN)=19.286 | ------------------------------------------------------------------------------- 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 $CRITICAL set to 1.00232 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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 7420 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=2453.961 E(kin)=1112.473 temperature=551.277 | | Etotal =1341.488 grad(E)=86.856 E(BOND)=361.034 E(ANGL)=573.434 | | E(DIHE)=0.000 E(IMPR)=148.251 E(VDW )=131.150 E(CDIH)=1.406 | | E(NOE )=106.927 E(PLAN)=19.286 | ------------------------------------------------------------------------------- NBONDS: found 7380 intra-atom interactions NBONDS: found 7366 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=2240.307 E(kin)=1006.110 temperature=498.570 | | Etotal =1234.198 grad(E)=81.883 E(BOND)=331.550 E(ANGL)=520.466 | | E(DIHE)=0.000 E(IMPR)=128.026 E(VDW )=138.404 E(CDIH)=5.496 | | E(NOE )=92.199 E(PLAN)=18.055 | ------------------------------------------------------------------------------- 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 $CRITICAL set to 0.997139 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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 7334 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=2250.640 E(kin)=1006.110 temperature=498.570 | | Etotal =1244.530 grad(E)=81.890 E(BOND)=331.550 E(ANGL)=520.466 | | E(DIHE)=0.000 E(IMPR)=128.026 E(VDW )=148.737 E(CDIH)=5.496 | | E(NOE )=92.199 E(PLAN)=18.055 | ------------------------------------------------------------------------------- NBONDS: found 7300 intra-atom interactions NBONDS: found 7264 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=2052.983 E(kin)=874.577 temperature=433.390 | | Etotal =1178.406 grad(E)=80.317 E(BOND)=300.750 E(ANGL)=491.739 | | E(DIHE)=0.000 E(IMPR)=133.680 E(VDW )=121.170 E(CDIH)=4.384 | | E(NOE )=107.000 E(PLAN)=19.682 | ------------------------------------------------------------------------------- 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 $CRITICAL set to 0.963088 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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 7241 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=2061.870 E(kin)=874.577 temperature=433.390 | | Etotal =1187.293 grad(E)=80.312 E(BOND)=300.750 E(ANGL)=491.739 | | E(DIHE)=0.000 E(IMPR)=133.680 E(VDW )=130.057 E(CDIH)=4.384 | | E(NOE )=107.000 E(PLAN)=19.682 | ------------------------------------------------------------------------------- NBONDS: found 7287 intra-atom interactions NBONDS: found 7305 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=1866.504 E(kin)=815.621 temperature=404.174 | | Etotal =1050.884 grad(E)=73.967 E(BOND)=271.143 E(ANGL)=405.564 | | E(DIHE)=0.000 E(IMPR)=107.180 E(VDW )=153.674 E(CDIH)=2.565 | | E(NOE )=91.184 E(PLAN)=19.573 | ------------------------------------------------------------------------------- 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 $CRITICAL set to 1.01044 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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 7282 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1877.947 E(kin)=815.621 temperature=404.174 | | Etotal =1062.326 grad(E)=73.974 E(BOND)=271.143 E(ANGL)=405.564 | | E(DIHE)=0.000 E(IMPR)=107.180 E(VDW )=165.117 E(CDIH)=2.565 | | E(NOE )=91.184 E(PLAN)=19.573 | ------------------------------------------------------------------------------- NBONDS: found 7329 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=1676.949 E(kin)=712.542 temperature=353.095 | | Etotal =964.406 grad(E)=66.976 E(BOND)=215.871 E(ANGL)=393.026 | | E(DIHE)=0.000 E(IMPR)=98.143 E(VDW )=153.627 E(CDIH)=2.974 | | E(NOE )=86.120 E(PLAN)=14.644 | ------------------------------------------------------------------------------- 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 $CRITICAL set to 1.00884 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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 7323 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1688.062 E(kin)=712.542 temperature=353.095 | | Etotal =975.519 grad(E)=66.993 E(BOND)=215.871 E(ANGL)=393.026 | | E(DIHE)=0.000 E(IMPR)=98.143 E(VDW )=164.741 E(CDIH)=2.974 | | E(NOE )=86.120 E(PLAN)=14.644 | ------------------------------------------------------------------------------- NBONDS: found 7348 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=1501.369 E(kin)=620.474 temperature=307.471 | | Etotal =880.895 grad(E)=63.759 E(BOND)=211.647 E(ANGL)=337.779 | | E(DIHE)=0.000 E(IMPR)=80.755 E(VDW )=142.137 E(CDIH)=3.937 | | E(NOE )=91.677 E(PLAN)=12.963 | ------------------------------------------------------------------------------- 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 $CRITICAL set to 1.02490 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> 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 =370.281 grad(E)=7.885 E(BOND)=15.559 E(ANGL)=110.231 | | E(DIHE)=0.000 E(IMPR)=18.232 E(VDW )=141.290 E(CDIH)=1.821 | | E(NOE )=70.254 E(PLAN)=12.894 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =336.447 grad(E)=6.273 E(BOND)=10.757 E(ANGL)=90.780 | | E(DIHE)=0.000 E(IMPR)=13.626 E(VDW )=139.237 E(CDIH)=1.061 | | E(NOE )=68.999 E(PLAN)=11.986 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0000 ----------------------- | Etotal =325.456 grad(E)=3.298 E(BOND)=8.783 E(ANGL)=87.372 | | E(DIHE)=0.000 E(IMPR)=12.315 E(VDW )=137.294 E(CDIH)=0.833 | | E(NOE )=67.680 E(PLAN)=11.179 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0001 ----------------------- | Etotal =318.189 grad(E)=1.983 E(BOND)=7.979 E(ANGL)=85.372 | | E(DIHE)=0.000 E(IMPR)=11.800 E(VDW )=135.353 E(CDIH)=0.405 | | E(NOE )=66.677 E(PLAN)=10.602 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0000 ----------------------- | Etotal =313.318 grad(E)=1.932 E(BOND)=7.878 E(ANGL)=83.927 | | E(DIHE)=0.000 E(IMPR)=11.325 E(VDW )=133.180 E(CDIH)=0.315 | | E(NOE )=66.415 E(PLAN)=10.278 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0001 ----------------------- | Etotal =309.494 grad(E)=2.048 E(BOND)=7.546 E(ANGL)=82.360 | | E(DIHE)=0.000 E(IMPR)=11.019 E(VDW )=132.446 E(CDIH)=0.453 | | E(NOE )=65.474 E(PLAN)=10.198 | ------------------------------------------------------------------------------- NBONDS: found 7330 intra-atom interactions --------------- cycle= 175 ------ stepsize= 0.0000 ----------------------- | Etotal =306.388 grad(E)=1.857 E(BOND)=7.372 E(ANGL)=81.329 | | E(DIHE)=0.000 E(IMPR)=10.683 E(VDW )=131.062 E(CDIH)=0.531 | | E(NOE )=65.087 E(PLAN)=10.324 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0001 ----------------------- | Etotal =303.882 grad(E)=1.273 E(BOND)=7.292 E(ANGL)=80.499 | | E(DIHE)=0.000 E(IMPR)=10.398 E(VDW )=130.238 E(CDIH)=0.574 | | E(NOE )=64.610 E(PLAN)=10.270 | ------------------------------------------------------------------------------- --------------- cycle= 225 ------ stepsize= 0.0000 ----------------------- | Etotal =302.146 grad(E)=1.261 E(BOND)=6.990 E(ANGL)=79.969 | | E(DIHE)=0.000 E(IMPR)=10.410 E(VDW )=129.247 E(CDIH)=0.547 | | E(NOE )=64.752 E(PLAN)=10.230 | ------------------------------------------------------------------------------- --------------- cycle= 250 ------ stepsize= 0.0001 ----------------------- | Etotal =300.805 grad(E)=1.236 E(BOND)=7.051 E(ANGL)=79.857 | | E(DIHE)=0.000 E(IMPR)=10.127 E(VDW )=128.757 E(CDIH)=0.515 | | E(NOE )=64.316 E(PLAN)=10.184 | ------------------------------------------------------------------------------- --------------- cycle= 275 ------ stepsize= 0.0000 ----------------------- | Etotal =299.618 grad(E)=1.183 E(BOND)=6.871 E(ANGL)=79.823 | | E(DIHE)=0.000 E(IMPR)=10.164 E(VDW )=127.696 E(CDIH)=0.524 | | E(NOE )=64.463 E(PLAN)=10.077 | ------------------------------------------------------------------------------- --------------- cycle= 300 ------ stepsize= 0.0001 ----------------------- | Etotal =298.406 grad(E)=1.502 E(BOND)=6.776 E(ANGL)=79.589 | | E(DIHE)=0.000 E(IMPR)=10.052 E(VDW )=127.501 E(CDIH)=0.576 | | E(NOE )=63.869 E(PLAN)=10.044 | ------------------------------------------------------------------------------- --------------- cycle= 325 ------ stepsize= 0.0000 ----------------------- | Etotal =297.414 grad(E)=1.139 E(BOND)=6.652 E(ANGL)=79.305 | | E(DIHE)=0.000 E(IMPR)=10.127 E(VDW )=127.426 E(CDIH)=0.514 | | E(NOE )=63.470 E(PLAN)=9.921 | ------------------------------------------------------------------------------- --------------- cycle= 350 ------ stepsize= 0.0001 ----------------------- | Etotal =296.488 grad(E)=0.811 E(BOND)=6.626 E(ANGL)=79.274 | | E(DIHE)=0.000 E(IMPR)=10.053 E(VDW )=127.532 E(CDIH)=0.476 | | E(NOE )=62.683 E(PLAN)=9.844 | ------------------------------------------------------------------------------- --------------- cycle= 375 ------ stepsize= 0.0000 ----------------------- | Etotal =295.668 grad(E)=0.899 E(BOND)=6.502 E(ANGL)=79.340 | | E(DIHE)=0.000 E(IMPR)=9.932 E(VDW )=127.232 E(CDIH)=0.425 | | E(NOE )=62.438 E(PLAN)=9.799 | ------------------------------------------------------------------------------- --------------- cycle= 400 ------ stepsize= 0.0001 ----------------------- | Etotal =294.867 grad(E)=0.925 E(BOND)=6.536 E(ANGL)=79.337 | | E(DIHE)=0.000 E(IMPR)=10.078 E(VDW )=126.664 E(CDIH)=0.397 | | E(NOE )=62.182 E(PLAN)=9.672 | ------------------------------------------------------------------------------- --------------- cycle= 425 ------ stepsize= 0.0000 ----------------------- | Etotal =294.132 grad(E)=1.041 E(BOND)=6.454 E(ANGL)=79.308 | | E(DIHE)=0.000 E(IMPR)=10.023 E(VDW )=126.288 E(CDIH)=0.424 | | E(NOE )=61.884 E(PLAN)=9.750 | ------------------------------------------------------------------------------- --------------- cycle= 450 ------ stepsize= 0.0001 ----------------------- | Etotal =293.319 grad(E)=0.938 E(BOND)=6.430 E(ANGL)=79.231 | | E(DIHE)=0.000 E(IMPR)=9.954 E(VDW )=126.364 E(CDIH)=0.495 | | E(NOE )=61.130 E(PLAN)=9.715 | ------------------------------------------------------------------------------- --------------- cycle= 475 ------ stepsize= 0.0000 ----------------------- | Etotal =292.700 grad(E)=0.881 E(BOND)=6.360 E(ANGL)=79.104 | | E(DIHE)=0.000 E(IMPR)=10.067 E(VDW )=126.041 E(CDIH)=0.494 | | E(NOE )=61.006 E(PLAN)=9.628 | ------------------------------------------------------------------------------- --------------- cycle= 500 ------ stepsize= 0.0001 ----------------------- | Etotal =292.004 grad(E)=0.722 E(BOND)=6.241 E(ANGL)=78.871 | | E(DIHE)=0.000 E(IMPR)=10.118 E(VDW )=126.312 E(CDIH)=0.460 | | E(NOE )=60.443 E(PLAN)=9.559 | ------------------------------------------------------------------------------- NBONDS: found 7341 intra-atom interactions --------------- cycle= 525 ------ stepsize= 0.0000 ----------------------- | Etotal =291.363 grad(E)=0.816 E(BOND)=6.243 E(ANGL)=78.794 | | E(DIHE)=0.000 E(IMPR)=10.063 E(VDW )=125.887 E(CDIH)=0.445 | | E(NOE )=60.389 E(PLAN)=9.541 | ------------------------------------------------------------------------------- --------------- cycle= 550 ------ stepsize= 0.0001 ----------------------- | Etotal =290.666 grad(E)=0.815 E(BOND)=6.156 E(ANGL)=78.699 | | E(DIHE)=0.000 E(IMPR)=9.985 E(VDW )=126.021 E(CDIH)=0.454 | | E(NOE )=59.848 E(PLAN)=9.503 | ------------------------------------------------------------------------------- --------------- cycle= 575 ------ stepsize= 0.0000 ----------------------- | Etotal =289.984 grad(E)=0.988 E(BOND)=6.191 E(ANGL)=78.732 | | E(DIHE)=0.000 E(IMPR)=10.000 E(VDW )=125.499 E(CDIH)=0.475 | | E(NOE )=59.703 E(PLAN)=9.383 | ------------------------------------------------------------------------------- --------------- cycle= 600 ------ stepsize= 0.0001 ----------------------- | Etotal =289.165 grad(E)=1.245 E(BOND)=6.156 E(ANGL)=78.895 | | E(DIHE)=0.000 E(IMPR)=9.906 E(VDW )=125.160 E(CDIH)=0.448 | | E(NOE )=59.259 E(PLAN)=9.340 | ------------------------------------------------------------------------------- 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 $RMS_BOND set to 0.193503E-02 (real) X-PLOR>evaluate ($v_bond=$violations) EVALUATE: symbol $V_BOND set to 0.000000E+00 (real) X-PLOR>print threshold=5 angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 0 RMS deviation= 0.633 X-PLOR>evaluate ($rms_angl=$result) EVALUATE: symbol $RMS_ANGL set to 0.632900 (real) X-PLOR>evaluate ($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 $V_DIHE set to 0.000000E+00 (real) X-PLOR>print threshold=5 impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 0 RMS deviation= 0.300 X-PLOR>evaluate ($rms_impr=$result) EVALUATE: symbol $RMS_IMPR set to 0.299906 (real) X-PLOR>evaluate ($v_impr=$violations) EVALUATE: symbol $V_IMPR set to 0.000000E+00 (real) X-PLOR>print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 100.000 AVERage=center POTEntial=square-well SQCOnstant= 1.000 SQEXponent= 2 SQOFfset= 0.000 ======================================== set-i-atoms A 12 URI H2' set-j-atoms A 13 ADE H8 R= 2.668 NOE= 4.00 (- 1.00/+ 1.00) Delta= 0.332 E(NOE)= 11.043 ======================================== set-i-atoms A 12 URI H2' set-j-atoms A 13 ADE H1' R= 5.309 NOE= 4.00 (- 1.00/+ 1.00) Delta= -0.309 E(NOE)= 9.568 ======================================== set-i-atoms A 12 URI H6 set-j-atoms A 13 ADE H8 R= 5.222 NOE= 4.00 (- 1.00/+ 1.00) Delta= -0.222 E(NOE)= 4.929 NOEPRI: RMS diff. = 0.025, #(violat.> 0.2)= 3 of 928 NOEs NOEPRI: RMS diff. class NIL = 0.025, #(viol.> 0.2)= 3 of 928 NOEs X-PLOR>evaluate ($rms_noe=$result) EVALUATE: symbol $RMS_NOE set to 0.252699E-01 (real) X-PLOR>evaluate ($v_noe=$violations) EVALUATE: symbol $V_NOE set to 3.00000 (real) X-PLOR>print threshold=5 cdih Total number of dihedral angle restraints= 203 overall scale = 800.0000 Number of dihedral angle restraints= 203 Number of violations greater than 5.000: 0 RMS deviation= 0.095 X-PLOR>evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.952017E-01 (real) X-PLOR>evaluate ($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 6.15639, angle 78.8947, dihedral 0, improper 9.90625, NOE 59.2593, c-dihedral 0.448364, planar 9.33985, VdW 125.16, total 289.165 RMSD: bond 1.935025E-03, angle 0.6329, dihedral 0, improper 0.299906, NOE 2.526994E-02, c-dihedral 9.520172E-02 Violations: bond 0, angle 0, dihedral 0, improper 0, NOE 3, c-dihedral 0 Handedness -1, enantiomer discrimination 25345.4:8051.48 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= 478.2634 s X-PLOR: entry time at 18:00:54 16-Aug-96 X-PLOR: exit time at 18:09:00 16-Aug-96