X-PLOR: V3.840 user: on: Alpha/OSF at: 16-Aug-96 18:54:48 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=54278.5693359375 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 18:54:12 created by user: COOR>ATOM 1 P GUA 1 12.685 5.324 7.110 1.00 0.00 A COOR>ATOM 2 O1P GUA 1 11.541 3.253 9.117 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 = 2.6107 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.5865 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.4104 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.0854 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.1133 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.4220 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.4821 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.0827 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.7572 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.1831 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.8059 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.4394 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.9201 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.2223 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.3209 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.2081 R.m.s. diff. between fitted set and comp. set for selected atoms = 1.8373 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.0708 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.7478 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.1056 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.7441 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 14941 intra-atom interactions NBONDS: found 15016 intra-atom interactions NBONDS: found 15188 intra-atom interactions NBONDS: found 15362 intra-atom interactions NBONDS: found 15520 intra-atom interactions NBONDS: found 15747 intra-atom interactions --------------- cycle= 10 ------ stepsize= 0.0002 ----------------------- | Etotal =122146.347 grad(E)=342.622 E(BOND)=13720.625 E(VDW )=10234.794 | | E(CDIH)=4916.919 E(NOE )=92629.396 E(PLAN)=644.614 | ------------------------------------------------------------------------------- NBONDS: found 15867 intra-atom interactions NBONDS: found 16017 intra-atom interactions NBONDS: found 16004 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0002 ----------------------- | Etotal =68788.795 grad(E)=150.686 E(BOND)=3736.353 E(VDW )=8825.783 | | E(CDIH)=3566.810 E(NOE )=52190.292 E(PLAN)=469.557 | ------------------------------------------------------------------------------- NBONDS: found 16075 intra-atom interactions NBONDS: found 16124 intra-atom interactions NBONDS: found 16140 intra-atom interactions --------------- cycle= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =51077.980 grad(E)=113.678 E(BOND)=2290.425 E(VDW )=7200.704 | | E(CDIH)=3221.269 E(NOE )=38054.677 E(PLAN)=310.905 | ------------------------------------------------------------------------------- NBONDS: found 16181 intra-atom interactions NBONDS: found 16109 intra-atom interactions --------------- cycle= 40 ------ stepsize= 0.0002 ----------------------- | Etotal =39673.918 grad(E)=102.509 E(BOND)=1747.762 E(VDW )=5180.869 | | E(CDIH)=2787.392 E(NOE )=29723.034 E(PLAN)=234.861 | ------------------------------------------------------------------------------- NBONDS: found 16094 intra-atom interactions --------------- cycle= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =32853.535 grad(E)=91.479 E(BOND)=1496.787 E(VDW )=4596.803 | | E(CDIH)=2490.632 E(NOE )=24042.241 E(PLAN)=227.072 | ------------------------------------------------------------------------------- NBONDS: found 16036 intra-atom interactions NBONDS: found 15951 intra-atom interactions --------------- cycle= 60 ------ stepsize= 0.0001 ----------------------- | Etotal =27763.739 grad(E)=84.640 E(BOND)=1060.144 E(VDW )=3585.787 | | E(CDIH)=2626.086 E(NOE )=20205.536 E(PLAN)=286.185 | ------------------------------------------------------------------------------- NBONDS: found 15912 intra-atom interactions NBONDS: found 15832 intra-atom interactions --------------- cycle= 70 ------ stepsize= 0.0002 ----------------------- | Etotal =23579.684 grad(E)=58.030 E(BOND)=690.059 E(VDW )=2636.248 | | E(CDIH)=2332.879 E(NOE )=17624.080 E(PLAN)=296.419 | ------------------------------------------------------------------------------- NBONDS: found 15721 intra-atom interactions --------------- cycle= 80 ------ stepsize= 0.0001 ----------------------- | Etotal =20655.837 grad(E)=49.365 E(BOND)=571.209 E(VDW )=2468.431 | | E(CDIH)=2006.488 E(NOE )=15285.111 E(PLAN)=324.599 | ------------------------------------------------------------------------------- NBONDS: found 15649 intra-atom interactions NBONDS: found 15580 intra-atom interactions --------------- cycle= 90 ------ stepsize= 0.0001 ----------------------- | Etotal =18242.721 grad(E)=51.061 E(BOND)=486.833 E(VDW )=1888.122 | | E(CDIH)=2073.296 E(NOE )=13434.128 E(PLAN)=360.342 | ------------------------------------------------------------------------------- NBONDS: found 15397 intra-atom interactions NBONDS: found 15555 intra-atom interactions NBONDS: found 15495 intra-atom interactions --------------- cycle= 100 ------ stepsize= 0.0002 ----------------------- | Etotal =16056.169 grad(E)=55.299 E(BOND)=556.934 E(VDW )=1516.347 | | E(CDIH)=1689.025 E(NOE )=11967.026 E(PLAN)=326.837 | ------------------------------------------------------------------------------- NBONDS: found 15437 intra-atom interactions NBONDS: found 15491 intra-atom interactions --------------- cycle= 110 ------ stepsize= 0.0001 ----------------------- | Etotal =15336.538 grad(E)=46.900 E(BOND)=443.600 E(VDW )=1410.919 | | E(CDIH)=1677.904 E(NOE )=11501.274 E(PLAN)=302.842 | ------------------------------------------------------------------------------- NBONDS: found 15482 intra-atom interactions --------------- cycle= 120 ------ stepsize= 0.0002 ----------------------- | Etotal =14729.133 grad(E)=36.489 E(BOND)=343.303 E(VDW )=1327.151 | | E(CDIH)=1535.015 E(NOE )=11234.198 E(PLAN)=289.466 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= 0.0000 ----------------------- | Etotal =14704.133 grad(E)=36.044 E(BOND)=276.620 E(VDW )=1312.791 | | E(CDIH)=1639.011 E(NOE )=11188.100 E(PLAN)=287.611 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= 0.0000 ----------------------- | Etotal =14588.204 grad(E)=25.106 E(BOND)=276.621 E(VDW )=1312.802 | | E(CDIH)=1523.029 E(NOE )=11188.139 E(PLAN)=287.613 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0000 ----------------------- | Etotal =14704.192 grad(E)=36.042 E(BOND)=276.621 E(VDW )=1312.802 | | E(CDIH)=1639.018 E(NOE )=11188.138 E(PLAN)=287.613 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= 0.0000 ----------------------- | Etotal =14704.192 grad(E)=36.042 E(BOND)=276.621 E(VDW )=1312.802 | | E(CDIH)=1639.018 E(NOE )=11188.138 E(PLAN)=287.613 | ------------------------------------------------------------------------------- %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 15453 intra-atom interactions NBONDS: found 15405 intra-atom interactions --------------- cycle= 10 ------ stepsize= 0.0001 ----------------------- | Etotal =111020.299 grad(E)=389.519 E(BOND)=13149.916 E(ANGL)=74867.203 | | E(VDW )=3816.693 E(CDIH)=3010.071 E(NOE )=15621.938 E(PLAN)=554.479 | ------------------------------------------------------------------------------- NBONDS: found 15416 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0001 ----------------------- | Etotal =74331.999 grad(E)=198.686 E(BOND)=5131.730 E(ANGL)=39812.953 | | E(VDW )=4526.494 E(CDIH)=3341.517 E(NOE )=20949.634 E(PLAN)=569.671 | ------------------------------------------------------------------------------- NBONDS: found 15427 intra-atom interactions NBONDS: found 15383 intra-atom interactions --------------- cycle= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =60466.328 grad(E)=115.465 E(BOND)=3190.788 E(ANGL)=28988.486 | | E(VDW )=3728.603 E(CDIH)=3364.820 E(NOE )=20619.286 E(PLAN)=574.345 | ------------------------------------------------------------------------------- NBONDS: found 15190 intra-atom interactions NBONDS: found 15092 intra-atom interactions --------------- cycle= 40 ------ stepsize= 0.0001 ----------------------- | Etotal =52961.875 grad(E)=114.337 E(BOND)=2462.312 E(ANGL)=22307.678 | | E(VDW )=3463.339 E(CDIH)=3651.008 E(NOE )=20481.121 E(PLAN)=596.417 | ------------------------------------------------------------------------------- NBONDS: found 14989 intra-atom interactions NBONDS: found 14848 intra-atom interactions --------------- cycle= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =46237.076 grad(E)=102.855 E(BOND)=2115.463 E(ANGL)=17304.507 | | E(VDW )=3075.768 E(CDIH)=3702.006 E(NOE )=19445.083 E(PLAN)=594.249 | ------------------------------------------------------------------------------- NBONDS: found 14800 intra-atom interactions --------------- cycle= 60 ------ stepsize= 0.0001 ----------------------- | Etotal =41637.132 grad(E)=81.325 E(BOND)=1759.620 E(ANGL)=14622.598 | | E(VDW )=2775.012 E(CDIH)=3648.126 E(NOE )=18257.504 E(PLAN)=574.271 | ------------------------------------------------------------------------------- NBONDS: found 14692 intra-atom interactions NBONDS: found 14564 intra-atom interactions --------------- cycle= 70 ------ stepsize= 0.0001 ----------------------- | Etotal =39226.283 grad(E)=67.227 E(BOND)=1530.788 E(ANGL)=13494.798 | | E(VDW )=2565.350 E(CDIH)=3555.267 E(NOE )=17525.508 E(PLAN)=554.572 | ------------------------------------------------------------------------------- NBONDS: found 14381 intra-atom interactions --------------- cycle= 80 ------ stepsize= 0.0001 ----------------------- | Etotal =37487.531 grad(E)=49.030 E(BOND)=1330.419 E(ANGL)=12638.235 | | E(VDW )=2315.795 E(CDIH)=3534.382 E(NOE )=17131.051 E(PLAN)=537.649 | ------------------------------------------------------------------------------- NBONDS: found 14293 intra-atom interactions --------------- cycle= 90 ------ stepsize= 0.0001 ----------------------- | Etotal =35158.156 grad(E)=57.546 E(BOND)=1283.133 E(ANGL)=11633.820 | | E(VDW )=1978.191 E(CDIH)=3462.821 E(NOE )=16294.551 E(PLAN)=505.639 | ------------------------------------------------------------------------------- NBONDS: found 14170 intra-atom interactions --------------- cycle= 100 ------ stepsize= 0.0001 ----------------------- | Etotal =33687.720 grad(E)=43.335 E(BOND)=1190.724 E(ANGL)=11087.527 | | E(VDW )=1744.926 E(CDIH)=3388.424 E(NOE )=15790.782 E(PLAN)=485.336 | ------------------------------------------------------------------------------- NBONDS: found 13984 intra-atom interactions --------------- cycle= 110 ------ stepsize= 0.0001 ----------------------- | Etotal =32610.628 grad(E)=38.401 E(BOND)=1053.783 E(ANGL)=10781.404 | | E(VDW )=1575.916 E(CDIH)=3368.708 E(NOE )=15372.341 E(PLAN)=458.475 | ------------------------------------------------------------------------------- NBONDS: found 13802 intra-atom interactions --------------- cycle= 120 ------ stepsize= 0.0001 ----------------------- | Etotal =31691.728 grad(E)=40.460 E(BOND)=1015.951 E(ANGL)=10391.236 | | E(VDW )=1503.713 E(CDIH)=3353.623 E(NOE )=14996.749 E(PLAN)=430.456 | ------------------------------------------------------------------------------- NBONDS: found 13686 intra-atom interactions --------------- cycle= 130 ------ stepsize= 0.0001 ----------------------- | Etotal =30797.481 grad(E)=37.331 E(BOND)=971.891 E(ANGL)=10104.588 | | E(VDW )=1548.763 E(CDIH)=3262.252 E(NOE )=14486.694 E(PLAN)=423.293 | ------------------------------------------------------------------------------- NBONDS: found 13544 intra-atom interactions --------------- cycle= 140 ------ stepsize= 0.0001 ----------------------- | Etotal =29905.702 grad(E)=44.125 E(BOND)=992.040 E(ANGL)=9917.965 | | E(VDW )=1450.829 E(CDIH)=3185.471 E(NOE )=13935.069 E(PLAN)=424.329 | ------------------------------------------------------------------------------- NBONDS: found 13456 intra-atom interactions --------------- cycle= 150 ------ stepsize= 0.0001 ----------------------- | Etotal =28738.215 grad(E)=41.951 E(BOND)=928.692 E(ANGL)=9615.041 | | E(VDW )=1433.738 E(CDIH)=3105.674 E(NOE )=13224.838 E(PLAN)=430.232 | ------------------------------------------------------------------------------- NBONDS: found 13383 intra-atom interactions --------------- cycle= 160 ------ stepsize= 0.0001 ----------------------- | Etotal =27961.649 grad(E)=36.439 E(BOND)=972.696 E(ANGL)=9453.459 | | E(VDW )=1405.978 E(CDIH)=3038.295 E(NOE )=12660.295 E(PLAN)=430.926 | ------------------------------------------------------------------------------- --------------- cycle= 170 ------ stepsize= 0.0001 ----------------------- | Etotal =27152.230 grad(E)=43.547 E(BOND)=903.947 E(ANGL)=9206.055 | | E(VDW )=1362.057 E(CDIH)=3005.718 E(NOE )=12236.315 E(PLAN)=438.138 | ------------------------------------------------------------------------------- NBONDS: found 13358 intra-atom interactions --------------- cycle= 180 ------ stepsize= 0.0001 ----------------------- | Etotal =26480.286 grad(E)=28.162 E(BOND)=883.396 E(ANGL)=9021.811 | | E(VDW )=1274.174 E(CDIH)=2980.823 E(NOE )=11880.864 E(PLAN)=439.219 | ------------------------------------------------------------------------------- NBONDS: found 13264 intra-atom interactions --------------- cycle= 190 ------ stepsize= 0.0001 ----------------------- | Etotal =25968.986 grad(E)=28.083 E(BOND)=849.566 E(ANGL)=8951.783 | | E(VDW )=1234.854 E(CDIH)=2973.471 E(NOE )=11524.689 E(PLAN)=434.623 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0001 ----------------------- | Etotal =25662.001 grad(E)=20.782 E(BOND)=803.723 E(ANGL)=8869.958 | | E(VDW )=1257.924 E(CDIH)=2978.473 E(NOE )=11323.813 E(PLAN)=428.109 | ------------------------------------------------------------------------------- NBONDS: found 13121 intra-atom interactions --------------- cycle= 210 ------ stepsize= 0.0001 ----------------------- | Etotal =25447.692 grad(E)=17.255 E(BOND)=766.341 E(ANGL)=8797.564 | | E(VDW )=1262.518 E(CDIH)=2967.312 E(NOE )=11231.567 E(PLAN)=422.390 | ------------------------------------------------------------------------------- NBONDS: found 13031 intra-atom interactions --------------- cycle= 220 ------ stepsize= 0.0001 ----------------------- | Etotal =25288.490 grad(E)=18.241 E(BOND)=757.193 E(ANGL)=8760.910 | | E(VDW )=1229.913 E(CDIH)=2969.440 E(NOE )=11161.093 E(PLAN)=409.941 | ------------------------------------------------------------------------------- NBONDS: found 12972 intra-atom interactions --------------- cycle= 230 ------ stepsize= 0.0001 ----------------------- | Etotal =25034.151 grad(E)=21.296 E(BOND)=755.794 E(ANGL)=8671.100 | | E(VDW )=1117.211 E(CDIH)=2971.003 E(NOE )=11119.993 E(PLAN)=399.050 | ------------------------------------------------------------------------------- NBONDS: found 12952 intra-atom interactions --------------- cycle= 240 ------ stepsize= 0.0001 ----------------------- | Etotal =24818.666 grad(E)=15.557 E(BOND)=723.284 E(ANGL)=8617.179 | | E(VDW )=968.926 E(CDIH)=2968.509 E(NOE )=11150.276 E(PLAN)=390.492 | ------------------------------------------------------------------------------- --------------- cycle= 250 ------ stepsize= 0.0001 ----------------------- | Etotal =24694.078 grad(E)=13.492 E(BOND)=725.290 E(ANGL)=8579.418 | | E(VDW )=908.048 E(CDIH)=2967.627 E(NOE )=11127.444 E(PLAN)=386.251 | ------------------------------------------------------------------------------- --------------- cycle= 260 ------ stepsize= 0.0001 ----------------------- | Etotal =24568.834 grad(E)=14.339 E(BOND)=711.711 E(ANGL)=8547.093 | | E(VDW )=890.136 E(CDIH)=2966.408 E(NOE )=11068.491 E(PLAN)=384.995 | ------------------------------------------------------------------------------- NBONDS: found 12909 intra-atom interactions --------------- cycle= 270 ------ stepsize= 0.0001 ----------------------- | Etotal =24462.050 grad(E)=13.195 E(BOND)=710.794 E(ANGL)=8480.315 | | E(VDW )=870.578 E(CDIH)=2972.302 E(NOE )=11039.663 E(PLAN)=388.398 | ------------------------------------------------------------------------------- --------------- cycle= 280 ------ stepsize= 0.0001 ----------------------- | Etotal =24346.579 grad(E)=15.519 E(BOND)=692.939 E(ANGL)=8402.134 | | E(VDW )=845.849 E(CDIH)=2971.942 E(NOE )=11038.029 E(PLAN)=395.686 | ------------------------------------------------------------------------------- NBONDS: found 12874 intra-atom interactions --------------- cycle= 290 ------ stepsize= 0.0001 ----------------------- | Etotal =24231.885 grad(E)=13.534 E(BOND)=706.675 E(ANGL)=8365.202 | | E(VDW )=835.159 E(CDIH)=2964.997 E(NOE )=10962.831 E(PLAN)=397.022 | ------------------------------------------------------------------------------- NBONDS: found 12782 intra-atom interactions --------------- cycle= 300 ------ stepsize= 0.0001 ----------------------- | Etotal =24126.925 grad(E)=12.614 E(BOND)=679.557 E(ANGL)=8340.633 | | E(VDW )=830.487 E(CDIH)=2954.264 E(NOE )=10924.773 E(PLAN)=397.211 | ------------------------------------------------------------------------------- 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= 0.124959575E+10 ASSVEL: maxwell distribution CENMAS: Information about center of free masses position [A] : 0.00001 -0.00002 0.00002 velocity [A/ps] : -0.13863 0.26044 -0.57360 ang. mom. [amu A/ps] :-130700.90021 73671.16478 126633.42843 kin. ener. [Kcal/mol] : 33.66075 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00002 0.00002 velocity [A/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 12766 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=33638.583 E(kin)=6062.524 temperature=3004.235 | | Etotal =27576.059 grad(E)=82.319 E(BOND)=67.956 E(ANGL)=834.063 | | E(DIHE)=0.000 E(IMPR)=11567.305 E(VDW )=830.487 E(CDIH)=2954.264 | | E(NOE )=10924.773 E(PLAN)=397.211 | ------------------------------------------------------------------------------- NBONDS: found 12751 intra-atom interactions NBONDS: found 12722 intra-atom interactions NBONDS: found 12770 intra-atom interactions NBONDS: found 12767 intra-atom interactions NBONDS: found 12712 intra-atom interactions NBONDS: found 12660 intra-atom interactions NBONDS: found 12653 intra-atom interactions NBONDS: found 12633 intra-atom interactions NBONDS: found 12618 intra-atom interactions NBONDS: found 12622 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=31533.332 E(kin)=7055.717 temperature=3496.404 | | Etotal =24477.615 grad(E)=71.662 E(BOND)=2872.191 E(ANGL)=5261.123 | | E(DIHE)=0.000 E(IMPR)=6313.059 E(VDW )=538.537 E(CDIH)=1872.285 | | E(NOE )=7416.030 E(PLAN)=204.391 | ------------------------------------------------------------------------------- NBONDS: found 12623 intra-atom interactions NBONDS: found 12593 intra-atom interactions NBONDS: found 12602 intra-atom interactions NBONDS: found 12540 intra-atom interactions NBONDS: found 12498 intra-atom interactions NBONDS: found 12466 intra-atom interactions NBONDS: found 12458 intra-atom interactions NBONDS: found 12421 intra-atom interactions NBONDS: found 12363 intra-atom interactions NBONDS: found 12331 intra-atom interactions NBONDS: found 12279 intra-atom interactions NBONDS: found 12226 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=30399.534 E(kin)=7362.299 temperature=3648.328 | | Etotal =23037.235 grad(E)=163.457 E(BOND)=2918.745 E(ANGL)=5083.069 | | E(DIHE)=0.000 E(IMPR)=6376.683 E(VDW )=382.476 E(CDIH)=1396.881 | | E(NOE )=6695.331 E(PLAN)=184.049 | ------------------------------------------------------------------------------- NBONDS: found 12212 intra-atom interactions NBONDS: found 12204 intra-atom interactions NBONDS: found 12243 intra-atom interactions NBONDS: found 12237 intra-atom interactions NBONDS: found 12204 intra-atom interactions NBONDS: found 12198 intra-atom interactions NBONDS: found 12188 intra-atom interactions NBONDS: found 12219 intra-atom interactions NBONDS: found 12216 intra-atom interactions NBONDS: found 12197 intra-atom interactions NBONDS: found 12166 intra-atom interactions NBONDS: found 12134 intra-atom interactions NBONDS: found 12094 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=27298.880 E(kin)=6564.631 temperature=3253.050 | | Etotal =20734.249 grad(E)=69.852 E(BOND)=2973.422 E(ANGL)=4220.574 | | E(DIHE)=0.000 E(IMPR)=5530.208 E(VDW )=551.068 E(CDIH)=1267.285 | | E(NOE )=6015.310 E(PLAN)=176.382 | ------------------------------------------------------------------------------- NBONDS: found 12043 intra-atom interactions NBONDS: found 12027 intra-atom interactions NBONDS: found 12037 intra-atom interactions NBONDS: found 12008 intra-atom interactions NBONDS: found 11991 intra-atom interactions NBONDS: found 12043 intra-atom interactions NBONDS: found 12128 intra-atom interactions NBONDS: found 12137 intra-atom interactions NBONDS: found 12135 intra-atom interactions NBONDS: found 12152 intra-atom interactions NBONDS: found 12143 intra-atom interactions NBONDS: found 12126 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=26546.329 E(kin)=6364.800 temperature=3154.025 | | Etotal =20181.530 grad(E)=70.196 E(BOND)=2512.317 E(ANGL)=4179.561 | | E(DIHE)=0.000 E(IMPR)=5223.790 E(VDW )=298.975 E(CDIH)=1214.721 | | E(NOE )=6544.975 E(PLAN)=207.190 | ------------------------------------------------------------------------------- NBONDS: found 12101 intra-atom interactions NBONDS: found 12093 intra-atom interactions NBONDS: found 12060 intra-atom interactions NBONDS: found 12060 intra-atom interactions NBONDS: found 12072 intra-atom interactions NBONDS: found 12024 intra-atom interactions NBONDS: found 11999 intra-atom interactions NBONDS: found 12014 intra-atom interactions NBONDS: found 11984 intra-atom interactions NBONDS: found 12005 intra-atom interactions NBONDS: found 11997 intra-atom interactions NBONDS: found 11970 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=26206.613 E(kin)=6178.661 temperature=3061.786 | | Etotal =20027.952 grad(E)=74.852 E(BOND)=3028.484 E(ANGL)=4056.216 | | E(DIHE)=0.000 E(IMPR)=5145.453 E(VDW )=380.382 E(CDIH)=1386.625 | | E(NOE )=5760.319 E(PLAN)=270.474 | ------------------------------------------------------------------------------- NBONDS: found 11934 intra-atom interactions NBONDS: found 11955 intra-atom interactions NBONDS: found 11950 intra-atom interactions NBONDS: found 11972 intra-atom interactions NBONDS: found 11968 intra-atom interactions NBONDS: found 11968 intra-atom interactions NBONDS: found 12023 intra-atom interactions NBONDS: found 12039 intra-atom interactions NBONDS: found 12022 intra-atom interactions NBONDS: found 12029 intra-atom interactions NBONDS: found 12110 intra-atom interactions NBONDS: found 12145 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=25468.060 E(kin)=6064.274 temperature=3005.102 | | Etotal =19403.786 grad(E)=70.065 E(BOND)=2526.846 E(ANGL)=3952.910 | | E(DIHE)=0.000 E(IMPR)=5131.118 E(VDW )=493.871 E(CDIH)=1134.151 | | E(NOE )=5970.376 E(PLAN)=194.514 | ------------------------------------------------------------------------------- NBONDS: found 12223 intra-atom interactions NBONDS: found 12310 intra-atom interactions NBONDS: found 12372 intra-atom interactions NBONDS: found 12390 intra-atom interactions NBONDS: found 12461 intra-atom interactions NBONDS: found 12489 intra-atom interactions NBONDS: found 12547 intra-atom interactions NBONDS: found 12573 intra-atom interactions NBONDS: found 12566 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=24988.904 E(kin)=6066.350 temperature=3006.131 | | Etotal =18922.554 grad(E)=69.607 E(BOND)=2664.749 E(ANGL)=4037.884 | | E(DIHE)=0.000 E(IMPR)=4982.747 E(VDW )=436.639 E(CDIH)=1022.545 | | E(NOE )=5473.105 E(PLAN)=304.885 | ------------------------------------------------------------------------------- NBONDS: found 12556 intra-atom interactions NBONDS: found 12510 intra-atom interactions NBONDS: found 12505 intra-atom interactions NBONDS: found 12480 intra-atom interactions NBONDS: found 12487 intra-atom interactions CENMAS: Information about center of free masses position [A] : 0.00001 -0.00002 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 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 -0.00002 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 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 -0.00002 0.00002 velocity [A/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 12491 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=36770.776 E(kin)=6087.448 temperature=3016.586 | | Etotal =30683.328 grad(E)=132.910 E(BOND)=4855.557 E(ANGL)=8851.726 | | E(DIHE)=0.000 E(IMPR)=10003.586 E(VDW )=296.489 E(CDIH)=1141.320 | | E(NOE )=5229.590 E(PLAN)=305.061 | ------------------------------------------------------------------------------- NBONDS: found 12477 intra-atom interactions NBONDS: found 12442 intra-atom interactions NBONDS: found 12483 intra-atom interactions NBONDS: found 12470 intra-atom interactions NBONDS: found 12462 intra-atom interactions NBONDS: found 12464 intra-atom interactions NBONDS: found 12447 intra-atom interactions NBONDS: found 12439 intra-atom interactions NBONDS: found 12418 intra-atom interactions NBONDS: found 12386 intra-atom interactions NBONDS: found 12398 intra-atom interactions NBONDS: found 12381 intra-atom interactions NBONDS: found 12339 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=32567.780 E(kin)=6912.302 temperature=3425.336 | | Etotal =25655.478 grad(E)=99.822 E(BOND)=3152.972 E(ANGL)=5121.291 | | E(DIHE)=0.000 E(IMPR)=9111.317 E(VDW )=419.200 E(CDIH)=1346.055 | | E(NOE )=6261.265 E(PLAN)=243.378 | ------------------------------------------------------------------------------- NBONDS: found 12309 intra-atom interactions NBONDS: found 12285 intra-atom interactions NBONDS: found 12246 intra-atom interactions NBONDS: found 12201 intra-atom interactions NBONDS: found 12213 intra-atom interactions NBONDS: found 12234 intra-atom interactions NBONDS: found 12234 intra-atom interactions NBONDS: found 12243 intra-atom interactions NBONDS: found 12178 intra-atom interactions NBONDS: found 12208 intra-atom interactions NBONDS: found 12210 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=31337.094 E(kin)=6299.241 temperature=3121.539 | | Etotal =25037.853 grad(E)=94.091 E(BOND)=2790.189 E(ANGL)=4965.505 | | E(DIHE)=0.000 E(IMPR)=9079.557 E(VDW )=455.932 E(CDIH)=1537.710 | | E(NOE )=5930.767 E(PLAN)=278.193 | ------------------------------------------------------------------------------- NBONDS: found 12240 intra-atom interactions NBONDS: found 12252 intra-atom interactions NBONDS: found 12286 intra-atom interactions NBONDS: found 12299 intra-atom interactions NBONDS: found 12318 intra-atom interactions NBONDS: found 12361 intra-atom interactions NBONDS: found 12371 intra-atom interactions NBONDS: found 12397 intra-atom interactions NBONDS: found 12455 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=30910.106 E(kin)=5880.613 temperature=2914.091 | | Etotal =25029.493 grad(E)=93.679 E(BOND)=2833.204 E(ANGL)=4872.872 | | E(DIHE)=0.000 E(IMPR)=9025.304 E(VDW )=440.351 E(CDIH)=1371.909 | | E(NOE )=6280.223 E(PLAN)=205.629 | ------------------------------------------------------------------------------- NBONDS: found 12508 intra-atom interactions NBONDS: found 12575 intra-atom interactions NBONDS: found 12637 intra-atom interactions NBONDS: found 12763 intra-atom interactions NBONDS: found 12865 intra-atom interactions NBONDS: found 12920 intra-atom interactions NBONDS: found 12995 intra-atom interactions NBONDS: found 12993 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=30853.195 E(kin)=6145.244 temperature=3045.227 | | Etotal =24707.951 grad(E)=93.403 E(BOND)=2606.811 E(ANGL)=4778.213 | | E(DIHE)=0.000 E(IMPR)=9271.669 E(VDW )=522.617 E(CDIH)=1471.683 | | E(NOE )=5791.652 E(PLAN)=265.306 | ------------------------------------------------------------------------------- NBONDS: found 13017 intra-atom interactions NBONDS: found 13050 intra-atom interactions NBONDS: found 13086 intra-atom interactions NBONDS: found 13113 intra-atom interactions NBONDS: found 13104 intra-atom interactions NBONDS: found 13155 intra-atom interactions NBONDS: found 13218 intra-atom interactions NBONDS: found 13294 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=30844.114 E(kin)=5981.664 temperature=2964.166 | | Etotal =24862.451 grad(E)=93.136 E(BOND)=2580.534 E(ANGL)=5090.280 | | E(DIHE)=0.000 E(IMPR)=8680.651 E(VDW )=399.014 E(CDIH)=1454.364 | | E(NOE )=6475.439 E(PLAN)=182.168 | ------------------------------------------------------------------------------- NBONDS: found 13264 intra-atom interactions NBONDS: found 13267 intra-atom interactions NBONDS: found 13231 intra-atom interactions NBONDS: found 13259 intra-atom interactions NBONDS: found 13300 intra-atom interactions NBONDS: found 13314 intra-atom interactions NBONDS: found 13310 intra-atom interactions NBONDS: found 13256 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=30631.025 E(kin)=5949.707 temperature=2948.329 | | Etotal =24681.318 grad(E)=93.929 E(BOND)=2667.475 E(ANGL)=4768.242 | | E(DIHE)=0.000 E(IMPR)=8861.451 E(VDW )=460.849 E(CDIH)=1356.307 | | E(NOE )=6339.099 E(PLAN)=227.894 | ------------------------------------------------------------------------------- NBONDS: found 13301 intra-atom interactions NBONDS: found 13244 intra-atom interactions NBONDS: found 13279 intra-atom interactions NBONDS: found 13230 intra-atom interactions NBONDS: found 13156 intra-atom interactions NBONDS: found 13167 intra-atom interactions NBONDS: found 13203 intra-atom interactions NBONDS: found 13217 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=30622.282 E(kin)=5901.557 temperature=2924.469 | | Etotal =24720.725 grad(E)=91.213 E(BOND)=2811.321 E(ANGL)=4528.699 | | E(DIHE)=0.000 E(IMPR)=9045.842 E(VDW )=591.659 E(CDIH)=1420.291 | | E(NOE )=6070.789 E(PLAN)=252.124 | ------------------------------------------------------------------------------- NBONDS: found 13198 intra-atom interactions NBONDS: found 13242 intra-atom interactions NBONDS: found 13197 intra-atom interactions NBONDS: found 13220 intra-atom interactions CENMAS: Information about center of free masses position [A] : 0.00001 -0.00002 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 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 -0.00002 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 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 -0.00002 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based 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 13233 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=39358.971 E(kin)=6165.281 temperature=3055.156 | | Etotal =33193.690 grad(E)=103.656 E(BOND)=2613.099 E(ANGL)=4669.772 | | E(DIHE)=0.000 E(IMPR)=17459.476 E(VDW )=386.755 E(CDIH)=1324.444 | | E(NOE )=6480.072 E(PLAN)=260.071 | ------------------------------------------------------------------------------- NBONDS: found 13213 intra-atom interactions NBONDS: found 13223 intra-atom interactions NBONDS: found 13235 intra-atom interactions NBONDS: found 13194 intra-atom interactions NBONDS: found 13222 intra-atom interactions NBONDS: found 13226 intra-atom interactions NBONDS: found 13252 intra-atom interactions NBONDS: found 13350 intra-atom interactions NBONDS: found 13406 intra-atom interactions NBONDS: found 13446 intra-atom interactions NBONDS: found 13536 intra-atom interactions NBONDS: found 13600 intra-atom interactions NBONDS: found 13617 intra-atom interactions NBONDS: found 13619 intra-atom interactions NBONDS: found 13635 intra-atom interactions NBONDS: found 13667 intra-atom interactions NBONDS: found 13731 intra-atom interactions NBONDS: found 13750 intra-atom interactions NBONDS: found 13800 intra-atom interactions NBONDS: found 13836 intra-atom interactions NBONDS: found 13846 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=38444.858 E(kin)=9676.977 temperature=4795.349 | | Etotal =28767.880 grad(E)=123.589 E(BOND)=4084.653 E(ANGL)=7761.903 | | E(DIHE)=0.000 E(IMPR)=6526.503 E(VDW )=488.251 E(CDIH)=1981.047 | | E(NOE )=7641.233 E(PLAN)=284.291 | ------------------------------------------------------------------------------- NBONDS: found 13909 intra-atom interactions NBONDS: found 13948 intra-atom interactions NBONDS: found 13965 intra-atom interactions NBONDS: found 13993 intra-atom interactions NBONDS: found 14005 intra-atom interactions NBONDS: found 14016 intra-atom interactions NBONDS: found 14025 intra-atom interactions NBONDS: found 14047 intra-atom interactions NBONDS: found 14077 intra-atom interactions NBONDS: found 14101 intra-atom interactions NBONDS: found 14152 intra-atom interactions NBONDS: found 14175 intra-atom interactions NBONDS: found 14202 intra-atom interactions NBONDS: found 14199 intra-atom interactions NBONDS: found 14196 intra-atom interactions NBONDS: found 14237 intra-atom interactions NBONDS: found 14255 intra-atom interactions NBONDS: found 14253 intra-atom interactions NBONDS: found 14251 intra-atom interactions NBONDS: found 14267 intra-atom interactions NBONDS: found 14253 intra-atom interactions NBONDS: found 14305 intra-atom interactions NBONDS: found 14391 intra-atom interactions NBONDS: found 14456 intra-atom interactions NBONDS: found 14497 intra-atom interactions NBONDS: found 14534 intra-atom interactions NBONDS: found 14582 intra-atom interactions NBONDS: found 14606 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=31827.949 E(kin)=8497.830 temperature=4211.032 | | Etotal =23330.119 grad(E)=116.055 E(BOND)=3764.176 E(ANGL)=6708.012 | | E(DIHE)=0.000 E(IMPR)=2531.865 E(VDW )=546.356 E(CDIH)=1924.292 | | E(NOE )=7529.133 E(PLAN)=326.285 | ------------------------------------------------------------------------------- NBONDS: found 14611 intra-atom interactions NBONDS: found 14625 intra-atom interactions NBONDS: found 14657 intra-atom interactions NBONDS: found 14676 intra-atom interactions NBONDS: found 14697 intra-atom interactions NBONDS: found 14694 intra-atom interactions NBONDS: found 14724 intra-atom interactions NBONDS: found 14723 intra-atom interactions NBONDS: found 14754 intra-atom interactions NBONDS: found 14785 intra-atom interactions NBONDS: found 14779 intra-atom interactions NBONDS: found 14790 intra-atom interactions NBONDS: found 14792 intra-atom interactions NBONDS: found 14769 intra-atom interactions NBONDS: found 14768 intra-atom interactions NBONDS: found 14788 intra-atom interactions NBONDS: found 14827 intra-atom interactions NBONDS: found 14821 intra-atom interactions NBONDS: found 14800 intra-atom interactions NBONDS: found 14822 intra-atom interactions NBONDS: found 14846 intra-atom interactions NBONDS: found 14848 intra-atom interactions NBONDS: found 14849 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=28727.646 E(kin)=7031.384 temperature=3484.346 | | Etotal =21696.262 grad(E)=102.261 E(BOND)=3195.167 E(ANGL)=6232.275 | | E(DIHE)=0.000 E(IMPR)=2196.284 E(VDW )=549.646 E(CDIH)=1948.177 | | E(NOE )=7246.907 E(PLAN)=327.805 | ------------------------------------------------------------------------------- NBONDS: found 14849 intra-atom interactions NBONDS: found 14837 intra-atom interactions NBONDS: found 14782 intra-atom interactions NBONDS: found 14746 intra-atom interactions NBONDS: found 14765 intra-atom interactions NBONDS: found 14777 intra-atom interactions NBONDS: found 14782 intra-atom interactions NBONDS: found 14759 intra-atom interactions NBONDS: found 14707 intra-atom interactions NBONDS: found 14688 intra-atom interactions NBONDS: found 14708 intra-atom interactions NBONDS: found 14751 intra-atom interactions NBONDS: found 14778 intra-atom interactions NBONDS: found 14753 intra-atom interactions NBONDS: found 14738 intra-atom interactions NBONDS: found 14706 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=27537.091 E(kin)=7022.612 temperature=3479.999 | | Etotal =20514.478 grad(E)=105.846 E(BOND)=3074.127 E(ANGL)=5841.802 | | E(DIHE)=0.000 E(IMPR)=2010.295 E(VDW )=532.954 E(CDIH)=1766.234 | | E(NOE )=7034.811 E(PLAN)=254.254 | ------------------------------------------------------------------------------- NBONDS: found 14706 intra-atom interactions NBONDS: found 14703 intra-atom interactions NBONDS: found 14711 intra-atom interactions NBONDS: found 14667 intra-atom interactions NBONDS: found 14716 intra-atom interactions NBONDS: found 14743 intra-atom interactions NBONDS: found 14732 intra-atom interactions NBONDS: found 14714 intra-atom interactions NBONDS: found 14746 intra-atom interactions NBONDS: found 14772 intra-atom interactions NBONDS: found 14820 intra-atom interactions NBONDS: found 14871 intra-atom interactions NBONDS: found 14866 intra-atom interactions NBONDS: found 14853 intra-atom interactions NBONDS: found 14882 intra-atom interactions NBONDS: found 14935 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=27254.939 E(kin)=6009.888 temperature=2978.152 | | Etotal =21245.051 grad(E)=118.298 E(BOND)=3659.883 E(ANGL)=6096.104 | | E(DIHE)=0.000 E(IMPR)=1652.100 E(VDW )=532.408 E(CDIH)=1620.614 | | E(NOE )=7436.151 E(PLAN)=247.792 | ------------------------------------------------------------------------------- NBONDS: found 14966 intra-atom interactions NBONDS: found 14953 intra-atom interactions NBONDS: found 14950 intra-atom interactions NBONDS: found 14953 intra-atom interactions NBONDS: found 15011 intra-atom interactions NBONDS: found 15058 intra-atom interactions NBONDS: found 15091 intra-atom interactions NBONDS: found 15151 intra-atom interactions NBONDS: found 15200 intra-atom interactions NBONDS: found 15237 intra-atom interactions NBONDS: found 15258 intra-atom interactions NBONDS: found 15285 intra-atom interactions NBONDS: found 15338 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=26694.516 E(kin)=6533.979 temperature=3237.861 | | Etotal =20160.537 grad(E)=102.687 E(BOND)=3070.472 E(ANGL)=5601.027 | | E(DIHE)=0.000 E(IMPR)=1760.087 E(VDW )=530.631 E(CDIH)=1831.181 | | E(NOE )=7206.211 E(PLAN)=160.926 | ------------------------------------------------------------------------------- NBONDS: found 15369 intra-atom interactions NBONDS: found 15351 intra-atom interactions NBONDS: found 15378 intra-atom interactions NBONDS: found 15436 intra-atom interactions NBONDS: found 15437 intra-atom interactions NBONDS: found 15425 intra-atom interactions NBONDS: found 15441 intra-atom interactions NBONDS: found 15516 intra-atom interactions NBONDS: found 15473 intra-atom interactions NBONDS: found 15495 intra-atom interactions NBONDS: found 15509 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=26091.048 E(kin)=5929.332 temperature=2938.233 | | Etotal =20161.716 grad(E)=102.025 E(BOND)=3115.203 E(ANGL)=5676.437 | | E(DIHE)=0.000 E(IMPR)=1737.382 E(VDW )=546.707 E(CDIH)=1639.933 | | E(NOE )=7226.424 E(PLAN)=219.631 | ------------------------------------------------------------------------------- NBONDS: found 15538 intra-atom interactions NBONDS: found 15546 intra-atom interactions NBONDS: found 15528 intra-atom interactions NBONDS: found 15536 intra-atom interactions NBONDS: found 15611 intra-atom interactions NBONDS: found 15681 intra-atom interactions CENMAS: Information about center of free masses position [A] : 0.00001 -0.00002 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 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 -0.00002 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 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 -0.00002 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 14451 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=36359.745 E(kin)=5994.217 temperature=2970.386 | | Etotal =30365.528 grad(E)=197.242 E(BOND)=5971.073 E(ANGL)=10884.825 | | E(DIHE)=0.000 E(IMPR)=3911.225 E(VDW )=113.756 E(CDIH)=1650.259 | | E(NOE )=7636.927 E(PLAN)=197.462 | ------------------------------------------------------------------------------- NBONDS: found 14444 intra-atom interactions NBONDS: found 14477 intra-atom interactions NBONDS: found 14509 intra-atom interactions NBONDS: found 14527 intra-atom interactions NBONDS: found 14580 intra-atom interactions NBONDS: found 14657 intra-atom interactions NBONDS: found 14712 intra-atom interactions NBONDS: found 14782 intra-atom interactions NBONDS: found 14852 intra-atom interactions NBONDS: found 14916 intra-atom interactions NBONDS: found 14938 intra-atom interactions NBONDS: found 15009 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=30785.576 E(kin)=6446.293 temperature=3194.409 | | Etotal =24339.283 grad(E)=154.753 E(BOND)=3198.229 E(ANGL)=7639.384 | | E(DIHE)=0.000 E(IMPR)=1898.855 E(VDW )=121.377 E(CDIH)=1788.359 | | E(NOE )=9501.710 E(PLAN)=191.369 | ------------------------------------------------------------------------------- NBONDS: found 15125 intra-atom interactions NBONDS: found 15172 intra-atom interactions NBONDS: found 15238 intra-atom interactions NBONDS: found 15268 intra-atom interactions NBONDS: found 15297 intra-atom interactions NBONDS: found 15385 intra-atom interactions NBONDS: found 15515 intra-atom interactions NBONDS: found 15653 intra-atom interactions NBONDS: found 15701 intra-atom interactions NBONDS: found 15783 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=29682.334 E(kin)=6144.952 temperature=3045.082 | | Etotal =23537.382 grad(E)=145.895 E(BOND)=3409.187 E(ANGL)=7101.366 | | E(DIHE)=0.000 E(IMPR)=1670.112 E(VDW )=132.200 E(CDIH)=1759.268 | | E(NOE )=9265.764 E(PLAN)=199.485 | ------------------------------------------------------------------------------- NBONDS: found 15845 intra-atom interactions NBONDS: found 15919 intra-atom interactions NBONDS: found 15983 intra-atom interactions NBONDS: found 16068 intra-atom interactions NBONDS: found 16177 intra-atom interactions NBONDS: found 16278 intra-atom interactions NBONDS: found 16370 intra-atom interactions NBONDS: found 16511 intra-atom interactions NBONDS: found 16630 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=29296.340 E(kin)=6206.594 temperature=3075.628 | | Etotal =23089.746 grad(E)=148.578 E(BOND)=3067.269 E(ANGL)=6758.933 | | E(DIHE)=0.000 E(IMPR)=1819.614 E(VDW )=156.637 E(CDIH)=1864.046 | | E(NOE )=9272.681 E(PLAN)=150.565 | ------------------------------------------------------------------------------- NBONDS: found 16848 intra-atom interactions NBONDS: found 17034 intra-atom interactions NBONDS: found 17170 intra-atom interactions NBONDS: found 17313 intra-atom interactions NBONDS: found 17379 intra-atom interactions NBONDS: found 17426 intra-atom interactions NBONDS: found 17496 intra-atom interactions NBONDS: found 17546 intra-atom interactions NBONDS: found 17628 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=29057.846 E(kin)=6081.265 temperature=3013.522 | | Etotal =22976.581 grad(E)=137.868 E(BOND)=2914.585 E(ANGL)=6646.482 | | E(DIHE)=0.000 E(IMPR)=1551.476 E(VDW )=176.702 E(CDIH)=1859.252 | | E(NOE )=9666.597 E(PLAN)=161.486 | ------------------------------------------------------------------------------- NBONDS: found 17717 intra-atom interactions NBONDS: found 17899 intra-atom interactions NBONDS: found 18016 intra-atom interactions NBONDS: found 18084 intra-atom interactions NBONDS: found 18162 intra-atom interactions NBONDS: found 18161 intra-atom interactions NBONDS: found 18207 intra-atom interactions NBONDS: found 18254 intra-atom interactions NBONDS: found 18305 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=29209.546 E(kin)=5996.661 temperature=2971.597 | | Etotal =23212.885 grad(E)=129.344 E(BOND)=3110.200 E(ANGL)=6498.377 | | E(DIHE)=0.000 E(IMPR)=1664.166 E(VDW )=186.517 E(CDIH)=1923.022 | | E(NOE )=9659.038 E(PLAN)=171.565 | ------------------------------------------------------------------------------- NBONDS: found 18264 intra-atom interactions NBONDS: found 18230 intra-atom interactions NBONDS: found 18219 intra-atom interactions NBONDS: found 18300 intra-atom interactions NBONDS: found 18307 intra-atom interactions NBONDS: found 18334 intra-atom interactions NBONDS: found 18277 intra-atom interactions NBONDS: found 18406 intra-atom interactions NBONDS: found 18349 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=29056.622 E(kin)=6153.775 temperature=3049.454 | | Etotal =22902.848 grad(E)=141.351 E(BOND)=3051.142 E(ANGL)=6687.059 | | E(DIHE)=0.000 E(IMPR)=1552.208 E(VDW )=189.758 E(CDIH)=1715.524 | | E(NOE )=9518.123 E(PLAN)=189.034 | ------------------------------------------------------------------------------- NBONDS: found 18349 intra-atom interactions NBONDS: found 18319 intra-atom interactions NBONDS: found 18283 intra-atom interactions NBONDS: found 18332 intra-atom interactions NBONDS: found 18474 intra-atom interactions NBONDS: found 18489 intra-atom interactions NBONDS: found 18556 intra-atom interactions NBONDS: found 18610 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=28834.461 E(kin)=5834.885 temperature=2891.430 | | Etotal =22999.576 grad(E)=136.021 E(BOND)=3102.496 E(ANGL)=6914.598 | | E(DIHE)=0.000 E(IMPR)=1610.784 E(VDW )=191.253 E(CDIH)=1696.579 | | E(NOE )=9258.377 E(PLAN)=225.489 | ------------------------------------------------------------------------------- NBONDS: found 18705 intra-atom interactions NBONDS: found 18728 intra-atom interactions NBONDS: found 18852 intra-atom interactions NBONDS: found 18974 intra-atom interactions NBONDS: found 19024 intra-atom interactions NBONDS: found 18994 intra-atom interactions NBONDS: found 18940 intra-atom interactions NBONDS: found 18945 intra-atom interactions --------------- step= 800 at 1.60000 ps -------------------------------- | E(kin)+E(total)=28829.397 E(kin)=5908.952 temperature=2928.134 | | Etotal =22920.445 grad(E)=130.885 E(BOND)=3244.855 E(ANGL)=6966.888 | | E(DIHE)=0.000 E(IMPR)=1668.878 E(VDW )=202.986 E(CDIH)=1764.268 | | E(NOE )=8886.666 E(PLAN)=185.902 | ------------------------------------------------------------------------------- NBONDS: found 18959 intra-atom interactions NBONDS: found 18981 intra-atom interactions NBONDS: found 18971 intra-atom interactions NBONDS: found 18988 intra-atom interactions NBONDS: found 19010 intra-atom interactions NBONDS: found 18991 intra-atom interactions NBONDS: found 19114 intra-atom interactions NBONDS: found 19091 intra-atom interactions --------------- step= 900 at 1.80000 ps -------------------------------- | E(kin)+E(total)=28808.427 E(kin)=5897.940 temperature=2922.677 | | Etotal =22910.487 grad(E)=131.437 E(BOND)=3207.612 E(ANGL)=6540.056 | | E(DIHE)=0.000 E(IMPR)=1778.994 E(VDW )=213.504 E(CDIH)=1879.533 | | E(NOE )=9075.784 E(PLAN)=215.004 | ------------------------------------------------------------------------------- NBONDS: found 19018 intra-atom interactions NBONDS: found 19122 intra-atom interactions NBONDS: found 19127 intra-atom interactions NBONDS: found 19190 intra-atom interactions NBONDS: found 19263 intra-atom interactions NBONDS: found 19331 intra-atom interactions NBONDS: found 19379 intra-atom interactions NBONDS: found 19425 intra-atom interactions NBONDS: found 19483 intra-atom interactions --------------- step= 1000 at 2.00000 ps -------------------------------- | E(kin)+E(total)=28964.560 E(kin)=6156.964 temperature=3051.034 | | Etotal =22807.595 grad(E)=127.336 E(BOND)=3090.732 E(ANGL)=6732.576 | | E(DIHE)=0.000 E(IMPR)=1821.022 E(VDW )=222.971 E(CDIH)=1762.869 | | E(NOE )=8968.163 E(PLAN)=209.264 | ------------------------------------------------------------------------------- NBONDS: found 19545 intra-atom interactions NBONDS: found 19588 intra-atom interactions NBONDS: found 19627 intra-atom interactions NBONDS: found 19635 intra-atom interactions NBONDS: found 19534 intra-atom interactions NBONDS: found 19466 intra-atom interactions NBONDS: found 19408 intra-atom interactions NBONDS: found 19316 intra-atom interactions --------------- step= 1100 at 2.20000 ps -------------------------------- | E(kin)+E(total)=28708.751 E(kin)=5851.246 temperature=2899.538 | | Etotal =22857.505 grad(E)=133.539 E(BOND)=3026.898 E(ANGL)=6885.726 | | E(DIHE)=0.000 E(IMPR)=1434.863 E(VDW )=216.820 E(CDIH)=1796.825 | | E(NOE )=9247.133 E(PLAN)=249.240 | ------------------------------------------------------------------------------- NBONDS: found 19304 intra-atom interactions NBONDS: found 19321 intra-atom interactions NBONDS: found 19250 intra-atom interactions NBONDS: found 19239 intra-atom interactions NBONDS: found 19230 intra-atom interactions NBONDS: found 19216 intra-atom interactions NBONDS: found 19256 intra-atom interactions NBONDS: found 19294 intra-atom interactions --------------- step= 1200 at 2.40000 ps -------------------------------- | E(kin)+E(total)=28728.251 E(kin)=6332.059 temperature=3137.801 | | Etotal =22396.193 grad(E)=128.607 E(BOND)=2780.135 E(ANGL)=6495.006 | | E(DIHE)=0.000 E(IMPR)=1648.127 E(VDW )=213.732 E(CDIH)=1826.561 | | E(NOE )=9214.543 E(PLAN)=218.090 | ------------------------------------------------------------------------------- NBONDS: found 19331 intra-atom interactions NBONDS: found 19460 intra-atom interactions NBONDS: found 19481 intra-atom interactions NBONDS: found 19490 intra-atom interactions NBONDS: found 19496 intra-atom interactions NBONDS: found 19538 intra-atom interactions NBONDS: found 19558 intra-atom interactions NBONDS: found 19563 intra-atom interactions NBONDS: found 19588 intra-atom interactions NBONDS: found 19588 intra-atom interactions NBONDS: found 19565 intra-atom interactions NBONDS: found 19610 intra-atom interactions NBONDS: found 19576 intra-atom interactions NBONDS: found 19584 intra-atom interactions NBONDS: found 19560 intra-atom interactions NBONDS: found 19604 intra-atom interactions --------------- step= 1300 at 2.60000 ps -------------------------------- | E(kin)+E(total)=29618.298 E(kin)=6535.654 temperature=3238.691 | | Etotal =23082.644 grad(E)=137.662 E(BOND)=3338.694 E(ANGL)=6510.675 | | E(DIHE)=0.000 E(IMPR)=1639.028 E(VDW )=222.162 E(CDIH)=1866.789 | | E(NOE )=9348.314 E(PLAN)=156.981 | ------------------------------------------------------------------------------- NBONDS: found 19639 intra-atom interactions NBONDS: found 19673 intra-atom interactions NBONDS: found 19639 intra-atom interactions NBONDS: found 19603 intra-atom interactions NBONDS: found 19582 intra-atom interactions NBONDS: found 19572 intra-atom interactions NBONDS: found 19543 intra-atom interactions NBONDS: found 19566 intra-atom interactions NBONDS: found 19563 intra-atom interactions NBONDS: found 19585 intra-atom interactions NBONDS: found 19604 intra-atom interactions NBONDS: found 19596 intra-atom interactions NBONDS: found 19604 intra-atom interactions NBONDS: found 19648 intra-atom interactions NBONDS: found 19614 intra-atom interactions NBONDS: found 19571 intra-atom interactions --------------- step= 1400 at 2.80000 ps -------------------------------- | E(kin)+E(total)=28627.449 E(kin)=6263.359 temperature=3103.757 | | Etotal =22364.090 grad(E)=133.611 E(BOND)=2915.072 E(ANGL)=6178.454 | | E(DIHE)=0.000 E(IMPR)=1481.271 E(VDW )=221.306 E(CDIH)=1878.897 | | E(NOE )=9502.085 E(PLAN)=187.005 | ------------------------------------------------------------------------------- NBONDS: found 19441 intra-atom interactions NBONDS: found 19421 intra-atom interactions NBONDS: found 19455 intra-atom interactions NBONDS: found 19491 intra-atom interactions NBONDS: found 19493 intra-atom interactions NBONDS: found 19490 intra-atom interactions NBONDS: found 19484 intra-atom interactions NBONDS: found 19571 intra-atom interactions NBONDS: found 19650 intra-atom interactions NBONDS: found 19635 intra-atom interactions NBONDS: found 19576 intra-atom interactions --------------- step= 1500 at 3.00000 ps -------------------------------- | E(kin)+E(total)=28710.966 E(kin)=6069.255 temperature=3007.571 | | Etotal =22641.711 grad(E)=141.926 E(BOND)=2904.957 E(ANGL)=6824.677 | | E(DIHE)=0.000 E(IMPR)=1717.197 E(VDW )=218.987 E(CDIH)=1790.704 | | E(NOE )=8999.417 E(PLAN)=185.771 | ------------------------------------------------------------------------------- NBONDS: found 19579 intra-atom interactions NBONDS: found 19540 intra-atom interactions NBONDS: found 19513 intra-atom interactions NBONDS: found 19537 intra-atom interactions NBONDS: found 19597 intra-atom interactions NBONDS: found 19647 intra-atom interactions NBONDS: found 19724 intra-atom interactions NBONDS: found 19708 intra-atom interactions NBONDS: found 19704 intra-atom interactions NBONDS: found 19685 intra-atom interactions NBONDS: found 19642 intra-atom interactions --------------- step= 1600 at 3.20000 ps -------------------------------- | E(kin)+E(total)=28615.507 E(kin)=6431.594 temperature=3187.125 | | Etotal =22183.913 grad(E)=141.373 E(BOND)=2846.420 E(ANGL)=6334.713 | | E(DIHE)=0.000 E(IMPR)=1865.245 E(VDW )=223.771 E(CDIH)=1746.811 | | E(NOE )=8968.732 E(PLAN)=198.220 | ------------------------------------------------------------------------------- NBONDS: found 19590 intra-atom interactions NBONDS: found 19639 intra-atom interactions NBONDS: found 19604 intra-atom interactions NBONDS: found 19580 intra-atom interactions NBONDS: found 19560 intra-atom interactions NBONDS: found 19586 intra-atom interactions NBONDS: found 19605 intra-atom interactions NBONDS: found 19612 intra-atom interactions NBONDS: found 19630 intra-atom interactions NBONDS: found 19701 intra-atom interactions NBONDS: found 19698 intra-atom interactions NBONDS: found 19771 intra-atom interactions --------------- step= 1700 at 3.40000 ps -------------------------------- | E(kin)+E(total)=30668.473 E(kin)=7680.509 temperature=3806.015 | | Etotal =22987.964 grad(E)=144.696 E(BOND)=3425.541 E(ANGL)=6656.464 | | E(DIHE)=0.000 E(IMPR)=1621.157 E(VDW )=227.217 E(CDIH)=1746.517 | | E(NOE )=9088.314 E(PLAN)=222.754 | ------------------------------------------------------------------------------- NBONDS: found 19765 intra-atom interactions NBONDS: found 19788 intra-atom interactions NBONDS: found 19779 intra-atom interactions NBONDS: found 19831 intra-atom interactions NBONDS: found 19825 intra-atom interactions NBONDS: found 19793 intra-atom interactions NBONDS: found 19781 intra-atom interactions NBONDS: found 19771 intra-atom interactions NBONDS: found 19770 intra-atom interactions NBONDS: found 19756 intra-atom interactions NBONDS: found 19728 intra-atom interactions NBONDS: found 19663 intra-atom interactions NBONDS: found 19616 intra-atom interactions NBONDS: found 19618 intra-atom interactions NBONDS: found 19603 intra-atom interactions NBONDS: found 19584 intra-atom interactions NBONDS: found 19476 intra-atom interactions --------------- step= 1800 at 3.60000 ps -------------------------------- | E(kin)+E(total)=28862.960 E(kin)=6527.674 temperature=3234.736 | | Etotal =22335.286 grad(E)=125.719 E(BOND)=2857.932 E(ANGL)=6340.907 | | E(DIHE)=0.000 E(IMPR)=1742.433 E(VDW )=227.418 E(CDIH)=1864.830 | | E(NOE )=9053.482 E(PLAN)=248.285 | ------------------------------------------------------------------------------- NBONDS: found 19471 intra-atom interactions NBONDS: found 19487 intra-atom interactions NBONDS: found 19468 intra-atom interactions NBONDS: found 19430 intra-atom interactions NBONDS: found 19377 intra-atom interactions NBONDS: found 19359 intra-atom interactions NBONDS: found 19418 intra-atom interactions NBONDS: found 19401 intra-atom interactions NBONDS: found 19344 intra-atom interactions NBONDS: found 19313 intra-atom interactions NBONDS: found 19298 intra-atom interactions NBONDS: found 19283 intra-atom interactions NBONDS: found 19299 intra-atom interactions NBONDS: found 19302 intra-atom interactions NBONDS: found 19337 intra-atom interactions --------------- step= 1900 at 3.80000 ps -------------------------------- | E(kin)+E(total)=28746.054 E(kin)=6192.041 temperature=3068.416 | | Etotal =22554.013 grad(E)=135.899 E(BOND)=2970.781 E(ANGL)=6058.272 | | E(DIHE)=0.000 E(IMPR)=1811.839 E(VDW )=220.315 E(CDIH)=1920.984 | | E(NOE )=9391.313 E(PLAN)=180.510 | ------------------------------------------------------------------------------- NBONDS: found 19325 intra-atom interactions NBONDS: found 19330 intra-atom interactions NBONDS: found 19296 intra-atom interactions NBONDS: found 19297 intra-atom interactions NBONDS: found 19276 intra-atom interactions NBONDS: found 19220 intra-atom interactions NBONDS: found 19162 intra-atom interactions NBONDS: found 19184 intra-atom interactions NBONDS: found 19137 intra-atom interactions NBONDS: found 19129 intra-atom interactions NBONDS: found 19141 intra-atom interactions NBONDS: found 19169 intra-atom interactions NBONDS: found 19177 intra-atom interactions NBONDS: found 19220 intra-atom interactions --------------- step= 2000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=29100.681 E(kin)=5833.911 temperature=2890.948 | | Etotal =23266.769 grad(E)=137.583 E(BOND)=3145.350 E(ANGL)=6734.095 | | E(DIHE)=0.000 E(IMPR)=1790.697 E(VDW )=214.093 E(CDIH)=1872.832 | | E(NOE )=9292.995 E(PLAN)=216.707 | ------------------------------------------------------------------------------- NBONDS: found 19194 intra-atom interactions NBONDS: found 19210 intra-atom interactions NBONDS: found 19227 intra-atom interactions NBONDS: found 19206 intra-atom interactions NBONDS: found 19208 intra-atom interactions NBONDS: found 19259 intra-atom interactions NBONDS: found 19231 intra-atom interactions NBONDS: found 19272 intra-atom interactions NBONDS: found 19252 intra-atom interactions NBONDS: found 19264 intra-atom interactions NBONDS: found 19304 intra-atom interactions NBONDS: found 19263 intra-atom interactions NBONDS: found 19284 intra-atom interactions NBONDS: found 19228 intra-atom interactions --------------- step= 2100 at 4.20000 ps -------------------------------- | E(kin)+E(total)=28700.260 E(kin)=6043.528 temperature=2994.822 | | Etotal =22656.732 grad(E)=131.118 E(BOND)=2779.767 E(ANGL)=6358.272 | | E(DIHE)=0.000 E(IMPR)=1841.456 E(VDW )=216.545 E(CDIH)=1689.450 | | E(NOE )=9563.090 E(PLAN)=208.152 | ------------------------------------------------------------------------------- NBONDS: found 19260 intra-atom interactions NBONDS: found 19281 intra-atom interactions NBONDS: found 19263 intra-atom interactions NBONDS: found 19254 intra-atom interactions NBONDS: found 19257 intra-atom interactions NBONDS: found 19253 intra-atom interactions NBONDS: found 19240 intra-atom interactions NBONDS: found 19274 intra-atom interactions NBONDS: found 19270 intra-atom interactions NBONDS: found 19247 intra-atom interactions NBONDS: found 19262 intra-atom interactions NBONDS: found 19242 intra-atom interactions --------------- step= 2200 at 4.40000 ps -------------------------------- | E(kin)+E(total)=28643.103 E(kin)=6026.487 temperature=2986.377 | | Etotal =22616.617 grad(E)=133.908 E(BOND)=2607.917 E(ANGL)=6477.678 | | E(DIHE)=0.000 E(IMPR)=1902.719 E(VDW )=219.551 E(CDIH)=1722.132 | | E(NOE )=9408.166 E(PLAN)=278.453 | ------------------------------------------------------------------------------- NBONDS: found 19227 intra-atom interactions NBONDS: found 19218 intra-atom interactions NBONDS: found 19217 intra-atom interactions NBONDS: found 19235 intra-atom interactions NBONDS: found 19252 intra-atom interactions NBONDS: found 19290 intra-atom interactions NBONDS: found 19308 intra-atom interactions NBONDS: found 19293 intra-atom interactions NBONDS: found 19264 intra-atom interactions NBONDS: found 19237 intra-atom interactions NBONDS: found 19211 intra-atom interactions NBONDS: found 19247 intra-atom interactions NBONDS: found 19282 intra-atom interactions NBONDS: found 19263 intra-atom interactions NBONDS: found 19262 intra-atom interactions NBONDS: found 19263 intra-atom interactions NBONDS: found 19304 intra-atom interactions NBONDS: found 19293 intra-atom interactions NBONDS: found 19328 intra-atom interactions NBONDS: found 19303 intra-atom interactions NBONDS: found 19309 intra-atom interactions NBONDS: found 19299 intra-atom interactions NBONDS: found 19303 intra-atom interactions NBONDS: found 19355 intra-atom interactions --------------- step= 2300 at 4.60000 ps -------------------------------- | E(kin)+E(total)=35159.486 E(kin)=9847.635 temperature=4879.916 | | Etotal =25311.851 grad(E)=150.209 E(BOND)=4153.085 E(ANGL)=6832.989 | | E(DIHE)=0.000 E(IMPR)=2213.417 E(VDW )=217.661 E(CDIH)=1939.852 | | E(NOE )=9716.044 E(PLAN)=238.803 | ------------------------------------------------------------------------------- NBONDS: found 19340 intra-atom interactions NBONDS: found 19331 intra-atom interactions NBONDS: found 19330 intra-atom interactions NBONDS: found 19321 intra-atom interactions NBONDS: found 19298 intra-atom interactions NBONDS: found 19270 intra-atom interactions NBONDS: found 19257 intra-atom interactions NBONDS: found 19232 intra-atom interactions NBONDS: found 19174 intra-atom interactions NBONDS: found 19147 intra-atom interactions NBONDS: found 19111 intra-atom interactions NBONDS: found 19104 intra-atom interactions NBONDS: found 19104 intra-atom interactions NBONDS: found 19125 intra-atom interactions NBONDS: found 19166 intra-atom interactions NBONDS: found 19187 intra-atom interactions NBONDS: found 19177 intra-atom interactions NBONDS: found 19215 intra-atom interactions NBONDS: found 19202 intra-atom interactions NBONDS: found 19215 intra-atom interactions NBONDS: found 19217 intra-atom interactions NBONDS: found 19236 intra-atom interactions NBONDS: found 19261 intra-atom interactions NBONDS: found 19271 intra-atom interactions NBONDS: found 19273 intra-atom interactions NBONDS: found 19264 intra-atom interactions NBONDS: found 19250 intra-atom interactions NBONDS: found 19239 intra-atom interactions NBONDS: found 19211 intra-atom interactions NBONDS: found 19213 intra-atom interactions NBONDS: found 19210 intra-atom interactions NBONDS: found 19230 intra-atom interactions NBONDS: found 19274 intra-atom interactions NBONDS: found 19254 intra-atom interactions NBONDS: found 19264 intra-atom interactions NBONDS: found 19265 intra-atom interactions NBONDS: found 19254 intra-atom interactions --------------- step= 2400 at 4.80000 ps -------------------------------- | E(kin)+E(total)=32604.395 E(kin)=8488.624 temperature=4206.470 | | Etotal =24115.771 grad(E)=139.348 E(BOND)=3886.299 E(ANGL)=6427.369 | | E(DIHE)=0.000 E(IMPR)=1951.168 E(VDW )=216.436 E(CDIH)=1761.127 | | E(NOE )=9661.018 E(PLAN)=212.354 | ------------------------------------------------------------------------------- NBONDS: found 19253 intra-atom interactions NBONDS: found 19274 intra-atom interactions NBONDS: found 19291 intra-atom interactions NBONDS: found 19319 intra-atom interactions NBONDS: found 19340 intra-atom interactions NBONDS: found 19389 intra-atom interactions NBONDS: found 19347 intra-atom interactions NBONDS: found 19337 intra-atom interactions NBONDS: found 19329 intra-atom interactions NBONDS: found 19306 intra-atom interactions NBONDS: found 19302 intra-atom interactions NBONDS: found 19337 intra-atom interactions NBONDS: found 19317 intra-atom interactions NBONDS: found 19275 intra-atom interactions NBONDS: found 19244 intra-atom interactions NBONDS: found 19252 intra-atom interactions NBONDS: found 19233 intra-atom interactions NBONDS: found 19219 intra-atom interactions NBONDS: found 19197 intra-atom interactions NBONDS: found 19169 intra-atom interactions NBONDS: found 19154 intra-atom interactions NBONDS: found 19149 intra-atom interactions NBONDS: found 19139 intra-atom interactions NBONDS: found 19152 intra-atom interactions NBONDS: found 19177 intra-atom interactions NBONDS: found 19174 intra-atom interactions NBONDS: found 19165 intra-atom interactions NBONDS: found 19161 intra-atom interactions NBONDS: found 19173 intra-atom interactions NBONDS: found 19189 intra-atom interactions NBONDS: found 19185 intra-atom interactions NBONDS: found 19172 intra-atom interactions NBONDS: found 19160 intra-atom interactions NBONDS: found 19158 intra-atom interactions NBONDS: found 19130 intra-atom interactions NBONDS: found 19101 intra-atom interactions NBONDS: found 19100 intra-atom interactions NBONDS: found 19116 intra-atom interactions NBONDS: found 19117 intra-atom interactions NBONDS: found 19129 intra-atom interactions NBONDS: found 19141 intra-atom interactions NBONDS: found 19128 intra-atom interactions NBONDS: found 19169 intra-atom interactions NBONDS: found 19197 intra-atom interactions NBONDS: found 19191 intra-atom interactions NBONDS: found 19202 intra-atom interactions NBONDS: found 19199 intra-atom interactions NBONDS: found 19196 intra-atom interactions NBONDS: found 19191 intra-atom interactions NBONDS: found 19195 intra-atom interactions NBONDS: found 19174 intra-atom interactions NBONDS: found 19159 intra-atom interactions NBONDS: found 19165 intra-atom interactions NBONDS: found 19159 intra-atom interactions NBONDS: found 19154 intra-atom interactions NBONDS: found 19129 intra-atom interactions NBONDS: found 19134 intra-atom interactions NBONDS: found 19144 intra-atom interactions NBONDS: found 19159 intra-atom interactions NBONDS: found 19164 intra-atom interactions --------------- step= 2500 at 5.00000 ps -------------------------------- | E(kin)+E(total)=65127.883 E(kin)=23868.157 temperature=11827.674 | | Etotal =41259.725 grad(E)=286.563 E(BOND)=15562.530 E(ANGL)=9177.073 | | E(DIHE)=0.000 E(IMPR)=4004.943 E(VDW )=214.500 E(CDIH)=1680.446 | | E(NOE )=10255.047 E(PLAN)=365.187 | ------------------------------------------------------------------------------- NBONDS: found 19167 intra-atom interactions NBONDS: found 19174 intra-atom interactions NBONDS: found 19185 intra-atom interactions NBONDS: found 19181 intra-atom interactions NBONDS: found 19144 intra-atom interactions NBONDS: found 19132 intra-atom interactions NBONDS: found 19119 intra-atom interactions NBONDS: found 19140 intra-atom interactions NBONDS: found 19163 intra-atom interactions NBONDS: found 19169 intra-atom interactions NBONDS: found 19173 intra-atom interactions NBONDS: found 19134 intra-atom interactions NBONDS: found 19128 intra-atom interactions NBONDS: found 19121 intra-atom interactions NBONDS: found 19103 intra-atom interactions NBONDS: found 19107 intra-atom interactions NBONDS: found 19122 intra-atom interactions NBONDS: found 19130 intra-atom interactions NBONDS: found 19157 intra-atom interactions NBONDS: found 19187 intra-atom interactions NBONDS: found 19203 intra-atom interactions NBONDS: found 19218 intra-atom interactions NBONDS: found 19215 intra-atom interactions NBONDS: found 19189 intra-atom interactions NBONDS: found 19196 intra-atom interactions NBONDS: found 19223 intra-atom interactions NBONDS: found 19222 intra-atom interactions NBONDS: found 19232 intra-atom interactions NBONDS: found 19221 intra-atom interactions NBONDS: found 19242 intra-atom interactions NBONDS: found 19233 intra-atom interactions NBONDS: found 19201 intra-atom interactions NBONDS: found 19185 intra-atom interactions NBONDS: found 19218 intra-atom interactions NBONDS: found 19205 intra-atom interactions NBONDS: found 19213 intra-atom interactions NBONDS: found 19214 intra-atom interactions NBONDS: found 19209 intra-atom interactions NBONDS: found 19229 intra-atom interactions NBONDS: found 19223 intra-atom interactions NBONDS: found 19245 intra-atom interactions NBONDS: found 19255 intra-atom interactions NBONDS: found 19252 intra-atom interactions NBONDS: found 19258 intra-atom interactions --------------- step= 2600 at 5.20000 ps -------------------------------- | E(kin)+E(total)=38014.189 E(kin)=11283.214 temperature=5591.306 | | Etotal =26730.976 grad(E)=171.765 E(BOND)=4448.804 E(ANGL)=7229.064 | | E(DIHE)=0.000 E(IMPR)=3065.391 E(VDW )=217.185 E(CDIH)=1712.112 | | E(NOE )=9855.936 E(PLAN)=202.484 | ------------------------------------------------------------------------------- NBONDS: found 19280 intra-atom interactions NBONDS: found 19285 intra-atom interactions NBONDS: found 19289 intra-atom interactions NBONDS: found 19306 intra-atom interactions NBONDS: found 19308 intra-atom interactions NBONDS: found 19278 intra-atom interactions NBONDS: found 19299 intra-atom interactions NBONDS: found 19341 intra-atom interactions NBONDS: found 19355 intra-atom interactions NBONDS: found 19395 intra-atom interactions NBONDS: found 19406 intra-atom interactions NBONDS: found 19442 intra-atom interactions NBONDS: found 19467 intra-atom interactions NBONDS: found 19454 intra-atom interactions NBONDS: found 19453 intra-atom interactions NBONDS: found 19466 intra-atom interactions NBONDS: found 19395 intra-atom interactions NBONDS: found 19351 intra-atom interactions NBONDS: found 19314 intra-atom interactions NBONDS: found 19245 intra-atom interactions NBONDS: found 19224 intra-atom interactions NBONDS: found 19213 intra-atom interactions NBONDS: found 19236 intra-atom interactions NBONDS: found 19223 intra-atom interactions NBONDS: found 19227 intra-atom interactions NBONDS: found 19210 intra-atom interactions NBONDS: found 19225 intra-atom interactions NBONDS: found 19182 intra-atom interactions NBONDS: found 19179 intra-atom interactions NBONDS: found 19149 intra-atom interactions --------------- step= 2700 at 5.40000 ps -------------------------------- | E(kin)+E(total)=32903.946 E(kin)=8680.483 temperature=4301.544 | | Etotal =24223.463 grad(E)=218.064 E(BOND)=4080.783 E(ANGL)=5770.648 | | E(DIHE)=0.000 E(IMPR)=2675.605 E(VDW )=215.308 E(CDIH)=1701.886 | | E(NOE )=9508.847 E(PLAN)=270.386 | ------------------------------------------------------------------------------- NBONDS: found 19127 intra-atom interactions NBONDS: found 19102 intra-atom interactions NBONDS: found 19091 intra-atom interactions NBONDS: found 19088 intra-atom interactions NBONDS: found 19107 intra-atom interactions NBONDS: found 19137 intra-atom interactions NBONDS: found 19120 intra-atom interactions NBONDS: found 19115 intra-atom interactions NBONDS: found 19125 intra-atom interactions NBONDS: found 19103 intra-atom interactions NBONDS: found 19084 intra-atom interactions NBONDS: found 19048 intra-atom interactions NBONDS: found 18991 intra-atom interactions NBONDS: found 18953 intra-atom interactions NBONDS: found 18947 intra-atom interactions NBONDS: found 18961 intra-atom interactions NBONDS: found 18933 intra-atom interactions NBONDS: found 18917 intra-atom interactions NBONDS: found 18911 intra-atom interactions NBONDS: found 18888 intra-atom interactions NBONDS: found 18886 intra-atom interactions NBONDS: found 18892 intra-atom interactions NBONDS: found 18868 intra-atom interactions NBONDS: found 18885 intra-atom interactions NBONDS: found 18887 intra-atom interactions NBONDS: found 18913 intra-atom interactions NBONDS: found 18922 intra-atom interactions NBONDS: found 18938 intra-atom interactions NBONDS: found 18928 intra-atom interactions NBONDS: found 18985 intra-atom interactions --------------- step= 2800 at 5.60000 ps -------------------------------- | E(kin)+E(total)=31091.813 E(kin)=6635.889 temperature=3288.362 | | Etotal =24455.924 grad(E)=176.927 E(BOND)=3474.195 E(ANGL)=6698.345 | | E(DIHE)=0.000 E(IMPR)=2662.248 E(VDW )=209.374 E(CDIH)=1785.736 | | E(NOE )=9363.218 E(PLAN)=262.807 | ------------------------------------------------------------------------------- NBONDS: found 19048 intra-atom interactions NBONDS: found 19083 intra-atom interactions NBONDS: found 19103 intra-atom interactions NBONDS: found 19094 intra-atom interactions NBONDS: found 19085 intra-atom interactions NBONDS: found 19134 intra-atom interactions NBONDS: found 19135 intra-atom interactions NBONDS: found 19153 intra-atom interactions NBONDS: found 19148 intra-atom interactions NBONDS: found 19175 intra-atom interactions NBONDS: found 19162 intra-atom interactions NBONDS: found 19117 intra-atom interactions NBONDS: found 19090 intra-atom interactions NBONDS: found 19069 intra-atom interactions NBONDS: found 19052 intra-atom interactions NBONDS: found 18991 intra-atom interactions NBONDS: found 18965 intra-atom interactions NBONDS: found 18953 intra-atom interactions NBONDS: found 18987 intra-atom interactions NBONDS: found 19003 intra-atom interactions NBONDS: found 18993 intra-atom interactions NBONDS: found 19011 intra-atom interactions NBONDS: found 18994 intra-atom interactions NBONDS: found 19005 intra-atom interactions --------------- step= 2900 at 5.80000 ps -------------------------------- | E(kin)+E(total)=29066.125 E(kin)=6467.052 temperature=3204.696 | | Etotal =22599.072 grad(E)=141.659 E(BOND)=3248.378 E(ANGL)=6221.315 | | E(DIHE)=0.000 E(IMPR)=1716.371 E(VDW )=209.437 E(CDIH)=1719.105 | | E(NOE )=9229.727 E(PLAN)=254.739 | ------------------------------------------------------------------------------- NBONDS: found 19016 intra-atom interactions NBONDS: found 19057 intra-atom interactions NBONDS: found 19055 intra-atom interactions NBONDS: found 19108 intra-atom interactions NBONDS: found 19116 intra-atom interactions NBONDS: found 19123 intra-atom interactions NBONDS: found 19087 intra-atom interactions NBONDS: found 19104 intra-atom interactions NBONDS: found 19083 intra-atom interactions NBONDS: found 19057 intra-atom interactions NBONDS: found 19071 intra-atom interactions NBONDS: found 19113 intra-atom interactions NBONDS: found 19092 intra-atom interactions NBONDS: found 19112 intra-atom interactions NBONDS: found 19082 intra-atom interactions NBONDS: found 19114 intra-atom interactions NBONDS: found 19111 intra-atom interactions NBONDS: found 19112 intra-atom interactions NBONDS: found 19095 intra-atom interactions NBONDS: found 19083 intra-atom interactions NBONDS: found 19097 intra-atom interactions NBONDS: found 19108 intra-atom interactions NBONDS: found 19117 intra-atom interactions --------------- step= 3000 at 6.00000 ps -------------------------------- | E(kin)+E(total)=31493.291 E(kin)=7479.414 temperature=3706.363 | | Etotal =24013.877 grad(E)=154.204 E(BOND)=4131.652 E(ANGL)=6460.070 | | E(DIHE)=0.000 E(IMPR)=1842.523 E(VDW )=210.570 E(CDIH)=1773.603 | | E(NOE )=9360.258 E(PLAN)=235.202 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 -0.00002 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 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 -0.00002 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 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 -0.00002 0.00002 velocity [A/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 19117 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=50144.657 E(kin)=7479.414 temperature=3706.363 | | Etotal =42665.243 grad(E)=379.510 E(BOND)=10329.129 E(ANGL)=16150.174 | | E(DIHE)=0.000 E(IMPR)=4606.307 E(VDW )=210.570 E(CDIH)=1773.603 | | E(NOE )=9360.258 E(PLAN)=235.202 | ------------------------------------------------------------------------------- NBONDS: found 19110 intra-atom interactions NBONDS: found 19102 intra-atom interactions NBONDS: found 19094 intra-atom interactions NBONDS: found 19074 intra-atom interactions NBONDS: found 19098 intra-atom interactions NBONDS: found 19068 intra-atom interactions NBONDS: found 19092 intra-atom interactions NBONDS: found 19087 intra-atom interactions NBONDS: found 19084 intra-atom interactions NBONDS: found 19084 intra-atom interactions NBONDS: found 19111 intra-atom interactions NBONDS: found 19153 intra-atom interactions NBONDS: found 19172 intra-atom interactions NBONDS: found 19165 intra-atom interactions NBONDS: found 19221 intra-atom interactions NBONDS: found 19227 intra-atom interactions NBONDS: found 19256 intra-atom interactions NBONDS: found 19276 intra-atom interactions NBONDS: found 19324 intra-atom interactions NBONDS: found 19323 intra-atom interactions NBONDS: found 19306 intra-atom interactions NBONDS: found 19280 intra-atom interactions NBONDS: found 19295 intra-atom interactions NBONDS: found 19300 intra-atom interactions NBONDS: found 19309 intra-atom interactions NBONDS: found 19319 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=37913.825 E(kin)=7172.699 temperature=3554.374 | | Etotal =30741.126 grad(E)=235.138 E(BOND)=3637.898 E(ANGL)=8876.041 | | E(DIHE)=0.000 E(IMPR)=2853.541 E(VDW )=213.652 E(CDIH)=1937.637 | | E(NOE )=12974.857 E(PLAN)=247.500 | ------------------------------------------------------------------------------- NBONDS: found 19343 intra-atom interactions NBONDS: found 19342 intra-atom interactions NBONDS: found 19286 intra-atom interactions NBONDS: found 19304 intra-atom interactions NBONDS: found 19335 intra-atom interactions NBONDS: found 19352 intra-atom interactions NBONDS: found 19388 intra-atom interactions NBONDS: found 19408 intra-atom interactions NBONDS: found 19416 intra-atom interactions NBONDS: found 19459 intra-atom interactions NBONDS: found 19456 intra-atom interactions NBONDS: found 19446 intra-atom interactions NBONDS: found 19449 intra-atom interactions NBONDS: found 19456 intra-atom interactions NBONDS: found 19444 intra-atom interactions NBONDS: found 19451 intra-atom interactions NBONDS: found 19465 intra-atom interactions NBONDS: found 19455 intra-atom interactions NBONDS: found 19442 intra-atom interactions NBONDS: found 19487 intra-atom interactions NBONDS: found 19477 intra-atom interactions NBONDS: found 19484 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=35993.566 E(kin)=5772.507 temperature=2860.520 | | Etotal =30221.058 grad(E)=199.260 E(BOND)=3405.775 E(ANGL)=7956.020 | | E(DIHE)=0.000 E(IMPR)=2403.893 E(VDW )=217.050 E(CDIH)=1808.763 | | E(NOE )=14051.458 E(PLAN)=378.101 | ------------------------------------------------------------------------------- NBONDS: found 19538 intra-atom interactions NBONDS: found 19554 intra-atom interactions NBONDS: found 19595 intra-atom interactions NBONDS: found 19603 intra-atom interactions NBONDS: found 19588 intra-atom interactions NBONDS: found 19549 intra-atom interactions NBONDS: found 19574 intra-atom interactions NBONDS: found 19582 intra-atom interactions NBONDS: found 19607 intra-atom interactions NBONDS: found 19619 intra-atom interactions NBONDS: found 19616 intra-atom interactions NBONDS: found 19620 intra-atom interactions NBONDS: found 19609 intra-atom interactions NBONDS: found 19643 intra-atom interactions NBONDS: found 19620 intra-atom interactions NBONDS: found 19611 intra-atom interactions NBONDS: found 19540 intra-atom interactions NBONDS: found 19534 intra-atom interactions NBONDS: found 19561 intra-atom interactions NBONDS: found 19533 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=35835.340 E(kin)=6733.808 temperature=3336.885 | | Etotal =29101.532 grad(E)=196.368 E(BOND)=2835.378 E(ANGL)=8184.594 | | E(DIHE)=0.000 E(IMPR)=1830.892 E(VDW )=216.982 E(CDIH)=1696.893 | | E(NOE )=14026.049 E(PLAN)=310.743 | ------------------------------------------------------------------------------- NBONDS: found 19512 intra-atom interactions NBONDS: found 19568 intra-atom interactions NBONDS: found 19584 intra-atom interactions NBONDS: found 19587 intra-atom interactions NBONDS: found 19586 intra-atom interactions NBONDS: found 19633 intra-atom interactions NBONDS: found 19637 intra-atom interactions NBONDS: found 19687 intra-atom interactions NBONDS: found 19730 intra-atom interactions NBONDS: found 19750 intra-atom interactions NBONDS: found 19731 intra-atom interactions NBONDS: found 19773 intra-atom interactions NBONDS: found 19776 intra-atom interactions NBONDS: found 19776 intra-atom interactions NBONDS: found 19822 intra-atom interactions NBONDS: found 19822 intra-atom interactions NBONDS: found 19785 intra-atom interactions NBONDS: found 19783 intra-atom interactions NBONDS: found 19744 intra-atom interactions NBONDS: found 19752 intra-atom interactions NBONDS: found 19787 intra-atom interactions NBONDS: found 19819 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=36407.457 E(kin)=6887.927 temperature=3413.257 | | Etotal =29519.530 grad(E)=214.721 E(BOND)=2800.160 E(ANGL)=8436.314 | | E(DIHE)=0.000 E(IMPR)=2476.717 E(VDW )=223.856 E(CDIH)=1708.848 | | E(NOE )=13576.535 E(PLAN)=297.101 | ------------------------------------------------------------------------------- NBONDS: found 19810 intra-atom interactions NBONDS: found 19779 intra-atom interactions NBONDS: found 19771 intra-atom interactions NBONDS: found 19753 intra-atom interactions NBONDS: found 19719 intra-atom interactions NBONDS: found 19701 intra-atom interactions NBONDS: found 19708 intra-atom interactions NBONDS: found 19737 intra-atom interactions NBONDS: found 19742 intra-atom interactions NBONDS: found 19762 intra-atom interactions NBONDS: found 19728 intra-atom interactions NBONDS: found 19716 intra-atom interactions NBONDS: found 19715 intra-atom interactions NBONDS: found 19752 intra-atom interactions NBONDS: found 19768 intra-atom interactions NBONDS: found 19763 intra-atom interactions NBONDS: found 19806 intra-atom interactions NBONDS: found 19855 intra-atom interactions NBONDS: found 19897 intra-atom interactions NBONDS: found 19940 intra-atom interactions NBONDS: found 19964 intra-atom interactions NBONDS: found 20006 intra-atom interactions NBONDS: found 20098 intra-atom interactions NBONDS: found 20104 intra-atom interactions NBONDS: found 20094 intra-atom interactions NBONDS: found 20090 intra-atom interactions NBONDS: found 20080 intra-atom interactions NBONDS: found 20091 intra-atom interactions NBONDS: found 20096 intra-atom interactions NBONDS: found 20084 intra-atom interactions NBONDS: found 20060 intra-atom interactions NBONDS: found 20052 intra-atom interactions NBONDS: found 20042 intra-atom interactions NBONDS: found 20054 intra-atom interactions NBONDS: found 20045 intra-atom interactions NBONDS: found 20039 intra-atom interactions NBONDS: found 20029 intra-atom interactions NBONDS: found 20008 intra-atom interactions NBONDS: found 19990 intra-atom interactions NBONDS: found 19946 intra-atom interactions NBONDS: found 19971 intra-atom interactions NBONDS: found 19976 intra-atom interactions NBONDS: found 19982 intra-atom interactions NBONDS: found 19967 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=45633.060 E(kin)=11047.579 temperature=5474.539 | | Etotal =34585.481 grad(E)=301.731 E(BOND)=4537.402 E(ANGL)=9163.928 | | E(DIHE)=0.000 E(IMPR)=4154.011 E(VDW )=227.304 E(CDIH)=1647.983 | | E(NOE )=14581.026 E(PLAN)=273.827 | ------------------------------------------------------------------------------- NBONDS: found 19975 intra-atom interactions NBONDS: found 19969 intra-atom interactions NBONDS: found 19958 intra-atom interactions NBONDS: found 20000 intra-atom interactions NBONDS: found 19984 intra-atom interactions NBONDS: found 19971 intra-atom interactions NBONDS: found 20002 intra-atom interactions NBONDS: found 19975 intra-atom interactions NBONDS: found 19915 intra-atom interactions NBONDS: found 19897 intra-atom interactions NBONDS: found 19843 intra-atom interactions NBONDS: found 19794 intra-atom interactions NBONDS: found 19749 intra-atom interactions NBONDS: found 19755 intra-atom interactions NBONDS: found 19784 intra-atom interactions NBONDS: found 19777 intra-atom interactions NBONDS: found 19812 intra-atom interactions NBONDS: found 19805 intra-atom interactions NBONDS: found 19803 intra-atom interactions NBONDS: found 19786 intra-atom interactions NBONDS: found 19759 intra-atom interactions NBONDS: found 19749 intra-atom interactions NBONDS: found 19795 intra-atom interactions NBONDS: found 19806 intra-atom interactions NBONDS: found 19843 intra-atom interactions NBONDS: found 19858 intra-atom interactions NBONDS: found 19861 intra-atom interactions NBONDS: found 19866 intra-atom interactions NBONDS: found 19819 intra-atom interactions NBONDS: found 19802 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=37037.766 E(kin)=7082.983 temperature=3509.916 | | Etotal =29954.783 grad(E)=225.188 E(BOND)=3148.394 E(ANGL)=7944.426 | | E(DIHE)=0.000 E(IMPR)=2478.304 E(VDW )=222.418 E(CDIH)=1671.222 | | E(NOE )=14193.505 E(PLAN)=296.514 | ------------------------------------------------------------------------------- NBONDS: found 19777 intra-atom interactions NBONDS: found 19755 intra-atom interactions NBONDS: found 19775 intra-atom interactions NBONDS: found 19772 intra-atom interactions NBONDS: found 19749 intra-atom interactions NBONDS: found 19704 intra-atom interactions NBONDS: found 19669 intra-atom interactions NBONDS: found 19642 intra-atom interactions NBONDS: found 19679 intra-atom interactions NBONDS: found 19649 intra-atom interactions NBONDS: found 19625 intra-atom interactions NBONDS: found 19594 intra-atom interactions NBONDS: found 19613 intra-atom interactions NBONDS: found 19601 intra-atom interactions NBONDS: found 19612 intra-atom interactions NBONDS: found 19641 intra-atom interactions NBONDS: found 19662 intra-atom interactions NBONDS: found 19677 intra-atom interactions NBONDS: found 19641 intra-atom interactions NBONDS: found 19684 intra-atom interactions NBONDS: found 19699 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=35710.047 E(kin)=6309.327 temperature=3126.536 | | Etotal =29400.720 grad(E)=216.837 E(BOND)=3178.871 E(ANGL)=7824.639 | | E(DIHE)=0.000 E(IMPR)=2057.107 E(VDW )=220.587 E(CDIH)=1716.897 | | E(NOE )=14057.291 E(PLAN)=345.329 | ------------------------------------------------------------------------------- NBONDS: found 19696 intra-atom interactions NBONDS: found 19720 intra-atom interactions NBONDS: found 19707 intra-atom interactions NBONDS: found 19704 intra-atom interactions NBONDS: found 19694 intra-atom interactions NBONDS: found 19693 intra-atom interactions NBONDS: found 19674 intra-atom interactions NBONDS: found 19671 intra-atom interactions NBONDS: found 19674 intra-atom interactions NBONDS: found 19659 intra-atom interactions NBONDS: found 19672 intra-atom interactions NBONDS: found 19686 intra-atom interactions NBONDS: found 19652 intra-atom interactions CENMAS: Information about center of free masses position [A] : 0.00001 -0.00002 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 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 18:54:12 created by user: COOR>ATOM 1 P GUA 1 12.685 5.324 7.110 1.00 0.00 A COOR>ATOM 2 O1P GUA 1 11.541 3.253 9.117 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 = 2.8600 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.6796 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.1096 R.m.s. diff. between fitted set and comp. set for selected atoms = 1.9108 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.0632 R.m.s. diff. between fitted set and comp. set for selected atoms = 1.9334 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.0128 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.9051 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.2281 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.1784 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.5626 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.3629 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.2078 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.3923 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.4395 R.m.s. diff. between fitted set and comp. set for selected atoms = 1.8918 R.m.s. diff. between fitted set and comp. set for selected atoms = 1.6524 R.m.s. diff. between fitted set and comp. set for selected atoms = 1.8694 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.5351 R.m.s. diff. between fitted set and comp. set for selected atoms = 1.9447 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.5844 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 15650 intra-atom interactions NBONDS: found 15711 intra-atom interactions NBONDS: found 15826 intra-atom interactions NBONDS: found 15916 intra-atom interactions NBONDS: found 15989 intra-atom interactions NBONDS: found 16113 intra-atom interactions --------------- cycle= 10 ------ stepsize= 0.0002 ----------------------- | Etotal =121331.954 grad(E)=267.608 E(BOND)=11264.096 E(VDW )=13580.156 | | E(CDIH)=4127.253 E(NOE )=91700.264 E(PLAN)=660.185 | ------------------------------------------------------------------------------- NBONDS: found 16144 intra-atom interactions NBONDS: found 16135 intra-atom interactions NBONDS: found 16055 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0001 ----------------------- | Etotal =64289.574 grad(E)=200.081 E(BOND)=5357.559 E(VDW )=8835.164 | | E(CDIH)=3046.074 E(NOE )=46588.644 E(PLAN)=462.133 | ------------------------------------------------------------------------------- NBONDS: found 16017 intra-atom interactions NBONDS: found 15941 intra-atom interactions --------------- cycle= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =43619.469 grad(E)=102.622 E(BOND)=1903.509 E(VDW )=6257.397 | | E(CDIH)=2311.651 E(NOE )=32791.328 E(PLAN)=355.585 | ------------------------------------------------------------------------------- NBONDS: found 15873 intra-atom interactions NBONDS: found 15725 intra-atom interactions --------------- cycle= 40 ------ stepsize= 0.0002 ----------------------- | Etotal =33188.794 grad(E)=104.983 E(BOND)=1698.160 E(VDW )=4439.646 | | E(CDIH)=1626.692 E(NOE )=25117.595 E(PLAN)=306.701 | ------------------------------------------------------------------------------- NBONDS: found 15557 intra-atom interactions NBONDS: found 15431 intra-atom interactions --------------- cycle= 50 ------ stepsize= 0.0002 ----------------------- | Etotal =26715.245 grad(E)=101.128 E(BOND)=1440.517 E(VDW )=3623.375 | | E(CDIH)=1453.242 E(NOE )=19933.817 E(PLAN)=264.293 | ------------------------------------------------------------------------------- NBONDS: found 15365 intra-atom interactions --------------- cycle= 60 ------ stepsize= 0.0001 ----------------------- | Etotal =22348.631 grad(E)=61.566 E(BOND)=948.206 E(VDW )=2989.941 | | E(CDIH)=1324.911 E(NOE )=16815.960 E(PLAN)=269.614 | ------------------------------------------------------------------------------- NBONDS: found 15223 intra-atom interactions NBONDS: found 15154 intra-atom interactions --------------- cycle= 70 ------ stepsize= 0.0001 ----------------------- | Etotal =18808.503 grad(E)=57.010 E(BOND)=710.357 E(VDW )=2318.391 | | E(CDIH)=1359.048 E(NOE )=14166.258 E(PLAN)=254.450 | ------------------------------------------------------------------------------- NBONDS: found 15021 intra-atom interactions --------------- cycle= 80 ------ stepsize= 0.0002 ----------------------- | Etotal =16555.116 grad(E)=44.649 E(BOND)=650.398 E(VDW )=2075.212 | | E(CDIH)=1218.025 E(NOE )=12330.621 E(PLAN)=280.860 | ------------------------------------------------------------------------------- NBONDS: found 14923 intra-atom interactions NBONDS: found 14621 intra-atom interactions NBONDS: found 14894 intra-atom interactions --------------- cycle= 90 ------ stepsize= 0.0001 ----------------------- | Etotal =15383.517 grad(E)=41.346 E(BOND)=538.019 E(VDW )=1893.586 | | E(CDIH)=1203.429 E(NOE )=11451.770 E(PLAN)=296.713 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0001 ----------------------- | Etotal =13994.059 grad(E)=30.639 E(BOND)=394.806 E(VDW )=1525.899 | | E(CDIH)=1049.513 E(NOE )=10739.856 E(PLAN)=283.984 | ------------------------------------------------------------------------------- NBONDS: found 14745 intra-atom interactions NBONDS: found 14544 intra-atom interactions NBONDS: found 14728 intra-atom interactions --------------- cycle= 110 ------ stepsize= 0.0001 ----------------------- | Etotal =13131.803 grad(E)=28.973 E(BOND)=354.732 E(VDW )=1200.867 | | E(CDIH)=1016.764 E(NOE )=10293.567 E(PLAN)=265.874 | ------------------------------------------------------------------------------- NBONDS: found 14500 intra-atom interactions NBONDS: found 14657 intra-atom interactions --------------- cycle= 120 ------ stepsize= 0.0000 ----------------------- | Etotal =12609.504 grad(E)=36.894 E(BOND)=353.319 E(VDW )=995.159 | | E(CDIH)=1041.161 E(NOE )=9973.552 E(PLAN)=246.313 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= 0.0000 ----------------------- | Etotal =12303.338 grad(E)=26.259 E(BOND)=341.583 E(VDW )=940.172 | | E(CDIH)=946.483 E(NOE )=9839.197 E(PLAN)=235.903 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= 0.0000 ----------------------- | Etotal =12298.103 grad(E)=25.610 E(BOND)=339.728 E(VDW )=939.368 | | E(CDIH)=945.853 E(NOE )=9837.365 E(PLAN)=235.789 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0000 ----------------------- | Etotal =12467.694 grad(E)=46.489 E(BOND)=339.725 E(VDW )=939.366 | | E(CDIH)=1115.451 E(NOE )=9837.363 E(PLAN)=235.789 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= 0.0000 ----------------------- | Etotal =12298.095 grad(E)=25.609 E(BOND)=339.725 E(VDW )=939.366 | | E(CDIH)=945.852 E(NOE )=9837.363 E(PLAN)=235.789 | ------------------------------------------------------------------------------- %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 14611 intra-atom interactions NBONDS: found 14565 intra-atom interactions --------------- cycle= 10 ------ stepsize= 0.0001 ----------------------- | Etotal =97011.225 grad(E)=325.449 E(BOND)=13314.414 E(ANGL)=63946.490 | | E(VDW )=2697.610 E(CDIH)=2109.410 E(NOE )=14533.341 E(PLAN)=409.961 | ------------------------------------------------------------------------------- NBONDS: found 14487 intra-atom interactions NBONDS: found 14435 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0001 ----------------------- | Etotal =61682.051 grad(E)=183.082 E(BOND)=4667.658 E(ANGL)=31824.640 | | E(VDW )=3045.428 E(CDIH)=2705.043 E(NOE )=19044.711 E(PLAN)=394.570 | ------------------------------------------------------------------------------- NBONDS: found 14380 intra-atom interactions --------------- cycle= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =49907.115 grad(E)=104.722 E(BOND)=2899.996 E(ANGL)=20791.014 | | E(VDW )=2924.481 E(CDIH)=2896.630 E(NOE )=20023.912 E(PLAN)=371.083 | ------------------------------------------------------------------------------- NBONDS: found 14301 intra-atom interactions --------------- cycle= 40 ------ stepsize= 0.0001 ----------------------- | Etotal =44547.034 grad(E)=111.728 E(BOND)=2336.338 E(ANGL)=15930.523 | | E(VDW )=2698.993 E(CDIH)=3091.335 E(NOE )=20168.046 E(PLAN)=321.800 | ------------------------------------------------------------------------------- NBONDS: found 14213 intra-atom interactions NBONDS: found 14089 intra-atom interactions --------------- cycle= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =40916.727 grad(E)=77.195 E(BOND)=1998.556 E(ANGL)=13264.437 | | E(VDW )=2379.589 E(CDIH)=3129.367 E(NOE )=19847.167 E(PLAN)=297.611 | ------------------------------------------------------------------------------- NBONDS: found 13955 intra-atom interactions --------------- cycle= 60 ------ stepsize= 0.0001 ----------------------- | Etotal =38491.191 grad(E)=47.753 E(BOND)=1654.398 E(ANGL)=11791.496 | | E(VDW )=2103.782 E(CDIH)=3147.740 E(NOE )=19491.149 E(PLAN)=302.625 | ------------------------------------------------------------------------------- NBONDS: found 13896 intra-atom interactions NBONDS: found 13852 intra-atom interactions --------------- cycle= 70 ------ stepsize= 0.0001 ----------------------- | Etotal =36232.370 grad(E)=50.210 E(BOND)=1602.601 E(ANGL)=11090.006 | | E(VDW )=2012.515 E(CDIH)=3079.492 E(NOE )=18148.351 E(PLAN)=299.405 | ------------------------------------------------------------------------------- NBONDS: found 13746 intra-atom interactions --------------- cycle= 80 ------ stepsize= 0.0001 ----------------------- | Etotal =34812.509 grad(E)=48.745 E(BOND)=1526.119 E(ANGL)=10728.849 | | E(VDW )=1869.449 E(CDIH)=2963.431 E(NOE )=17431.176 E(PLAN)=293.485 | ------------------------------------------------------------------------------- NBONDS: found 13666 intra-atom interactions --------------- cycle= 90 ------ stepsize= 0.0001 ----------------------- | Etotal =33697.055 grad(E)=40.252 E(BOND)=1432.173 E(ANGL)=10258.410 | | E(VDW )=1753.706 E(CDIH)=2891.047 E(NOE )=17070.335 E(PLAN)=291.384 | ------------------------------------------------------------------------------- NBONDS: found 13514 intra-atom interactions --------------- cycle= 100 ------ stepsize= 0.0001 ----------------------- | Etotal =32823.219 grad(E)=35.575 E(BOND)=1320.567 E(ANGL)=9745.875 | | E(VDW )=1709.025 E(CDIH)=2852.302 E(NOE )=16903.807 E(PLAN)=291.643 | ------------------------------------------------------------------------------- NBONDS: found 13347 intra-atom interactions --------------- cycle= 110 ------ stepsize= 0.0001 ----------------------- | Etotal =31720.608 grad(E)=47.833 E(BOND)=1258.563 E(ANGL)=9171.116 | | E(VDW )=1558.785 E(CDIH)=2815.231 E(NOE )=16630.738 E(PLAN)=286.175 | ------------------------------------------------------------------------------- NBONDS: found 13256 intra-atom interactions --------------- cycle= 120 ------ stepsize= 0.0001 ----------------------- | Etotal =30777.561 grad(E)=38.648 E(BOND)=1185.047 E(ANGL)=8877.640 | | E(VDW )=1542.376 E(CDIH)=2747.737 E(NOE )=16140.907 E(PLAN)=283.855 | ------------------------------------------------------------------------------- NBONDS: found 13050 intra-atom interactions NBONDS: found 12934 intra-atom interactions --------------- cycle= 130 ------ stepsize= 0.0001 ----------------------- | Etotal =29692.211 grad(E)=47.863 E(BOND)=1107.227 E(ANGL)=8540.846 | | E(VDW )=1602.256 E(CDIH)=2699.668 E(NOE )=15458.861 E(PLAN)=283.354 | ------------------------------------------------------------------------------- NBONDS: found 12775 intra-atom interactions NBONDS: found 12697 intra-atom interactions --------------- cycle= 140 ------ stepsize= 0.0001 ----------------------- | Etotal =27460.334 grad(E)=40.134 E(BOND)=1146.536 E(ANGL)=6957.700 | | E(VDW )=1654.562 E(CDIH)=2676.315 E(NOE )=14749.012 E(PLAN)=276.209 | ------------------------------------------------------------------------------- NBONDS: found 12612 intra-atom interactions --------------- cycle= 150 ------ stepsize= 0.0001 ----------------------- | Etotal =26204.990 grad(E)=42.276 E(BOND)=1121.723 E(ANGL)=6687.809 | | E(VDW )=1608.064 E(CDIH)=2674.092 E(NOE )=13845.633 E(PLAN)=267.668 | ------------------------------------------------------------------------------- NBONDS: found 12489 intra-atom interactions --------------- cycle= 160 ------ stepsize= 0.0001 ----------------------- | Etotal =24600.461 grad(E)=49.208 E(BOND)=1097.419 E(ANGL)=6550.094 | | E(VDW )=1580.107 E(CDIH)=2620.692 E(NOE )=12496.811 E(PLAN)=255.338 | ------------------------------------------------------------------------------- NBONDS: found 12394 intra-atom interactions NBONDS: found 12309 intra-atom interactions --------------- cycle= 170 ------ stepsize= 0.0001 ----------------------- | Etotal =22748.063 grad(E)=58.059 E(BOND)=1076.905 E(ANGL)=6362.565 | | E(VDW )=1527.547 E(CDIH)=2630.820 E(NOE )=10896.965 E(PLAN)=253.260 | ------------------------------------------------------------------------------- NBONDS: found 12200 intra-atom interactions NBONDS: found 12110 intra-atom interactions --------------- cycle= 180 ------ stepsize= 0.0001 ----------------------- | Etotal =20925.451 grad(E)=49.849 E(BOND)=973.840 E(ANGL)=5647.155 | | E(VDW )=1356.092 E(CDIH)=2539.341 E(NOE )=10151.828 E(PLAN)=257.195 | ------------------------------------------------------------------------------- NBONDS: found 12024 intra-atom interactions --------------- cycle= 190 ------ stepsize= 0.0001 ----------------------- | Etotal =18987.018 grad(E)=47.495 E(BOND)=874.115 E(ANGL)=4876.661 | | E(VDW )=1184.017 E(CDIH)=2546.068 E(NOE )=9255.604 E(PLAN)=250.554 | ------------------------------------------------------------------------------- NBONDS: found 11944 intra-atom interactions NBONDS: found 11811 intra-atom interactions --------------- cycle= 200 ------ stepsize= 0.0001 ----------------------- | Etotal =17828.231 grad(E)=47.709 E(BOND)=756.352 E(ANGL)=4571.187 | | E(VDW )=979.203 E(CDIH)=2534.154 E(NOE )=8731.260 E(PLAN)=256.076 | ------------------------------------------------------------------------------- NBONDS: found 11707 intra-atom interactions --------------- cycle= 210 ------ stepsize= 0.0001 ----------------------- | Etotal =16924.506 grad(E)=37.407 E(BOND)=694.899 E(ANGL)=4165.451 | | E(VDW )=942.326 E(CDIH)=2559.489 E(NOE )=8302.825 E(PLAN)=259.515 | ------------------------------------------------------------------------------- NBONDS: found 11575 intra-atom interactions --------------- cycle= 220 ------ stepsize= 0.0001 ----------------------- | Etotal =15903.605 grad(E)=37.509 E(BOND)=713.514 E(ANGL)=3292.170 | | E(VDW )=948.036 E(CDIH)=2637.961 E(NOE )=8051.241 E(PLAN)=260.682 | ------------------------------------------------------------------------------- NBONDS: found 11395 intra-atom interactions --------------- cycle= 230 ------ stepsize= 0.0001 ----------------------- | Etotal =15162.231 grad(E)=39.673 E(BOND)=683.411 E(ANGL)=2912.662 | | E(VDW )=951.044 E(CDIH)=2624.242 E(NOE )=7733.270 E(PLAN)=257.602 | ------------------------------------------------------------------------------- NBONDS: found 11311 intra-atom interactions --------------- cycle= 240 ------ stepsize= 0.0001 ----------------------- | Etotal =14364.691 grad(E)=32.997 E(BOND)=599.146 E(ANGL)=2769.575 | | E(VDW )=859.449 E(CDIH)=2603.397 E(NOE )=7294.177 E(PLAN)=238.947 | ------------------------------------------------------------------------------- NBONDS: found 11216 intra-atom interactions --------------- cycle= 250 ------ stepsize= 0.0001 ----------------------- | Etotal =13684.270 grad(E)=31.862 E(BOND)=627.806 E(ANGL)=2729.186 | | E(VDW )=798.904 E(CDIH)=2562.973 E(NOE )=6731.817 E(PLAN)=233.584 | ------------------------------------------------------------------------------- NBONDS: found 11079 intra-atom interactions --------------- cycle= 260 ------ stepsize= 0.0001 ----------------------- | Etotal =13104.831 grad(E)=31.614 E(BOND)=686.434 E(ANGL)=2636.405 | | E(VDW )=800.787 E(CDIH)=2511.900 E(NOE )=6230.875 E(PLAN)=238.430 | ------------------------------------------------------------------------------- --------------- cycle= 270 ------ stepsize= 0.0001 ----------------------- | Etotal =12522.306 grad(E)=30.553 E(BOND)=572.098 E(ANGL)=2540.568 | | E(VDW )=817.691 E(CDIH)=2484.386 E(NOE )=5890.002 E(PLAN)=217.561 | ------------------------------------------------------------------------------- NBONDS: found 11004 intra-atom interactions --------------- cycle= 280 ------ stepsize= 0.0001 ----------------------- | Etotal =11951.159 grad(E)=27.671 E(BOND)=531.549 E(ANGL)=2448.803 | | E(VDW )=796.040 E(CDIH)=2378.061 E(NOE )=5579.911 E(PLAN)=216.795 | ------------------------------------------------------------------------------- NBONDS: found 10924 intra-atom interactions --------------- cycle= 290 ------ stepsize= 0.0001 ----------------------- | Etotal =11547.970 grad(E)=22.169 E(BOND)=514.705 E(ANGL)=2378.899 | | E(VDW )=758.947 E(CDIH)=2331.163 E(NOE )=5349.041 E(PLAN)=215.214 | ------------------------------------------------------------------------------- NBONDS: found 10855 intra-atom interactions --------------- cycle= 300 ------ stepsize= 0.0001 ----------------------- | Etotal =11173.982 grad(E)=23.399 E(BOND)=495.721 E(ANGL)=2374.805 | | E(VDW )=718.289 E(CDIH)=2251.073 E(NOE )=5131.840 E(PLAN)=202.253 | ------------------------------------------------------------------------------- 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= 345774283. ASSVEL: maxwell distribution CENMAS: Information about center of free masses position [A] : -0.00001 -0.00002 0.00002 velocity [A/ps] : -0.28588 -0.15002 -0.08332 ang. mom. [amu A/ps] : 70050.52281 80176.09143-158224.86790 kin. ener. [Kcal/mol] : 8.99441 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 -0.00002 0.00002 velocity [A/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 10855 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=20826.567 E(kin)=6140.327 temperature=3042.790 | | Etotal =14686.240 grad(E)=69.746 E(BOND)=49.572 E(ANGL)=237.481 | | E(DIHE)=0.000 E(IMPR)=6095.732 E(VDW )=718.289 E(CDIH)=2251.073 | | E(NOE )=5131.840 E(PLAN)=202.253 | ------------------------------------------------------------------------------- NBONDS: found 10822 intra-atom interactions NBONDS: found 10792 intra-atom interactions NBONDS: found 10713 intra-atom interactions NBONDS: found 10628 intra-atom interactions NBONDS: found 10572 intra-atom interactions NBONDS: found 10492 intra-atom interactions NBONDS: found 10463 intra-atom interactions NBONDS: found 10416 intra-atom interactions NBONDS: found 10384 intra-atom interactions NBONDS: found 10409 intra-atom interactions NBONDS: found 10453 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=19959.465 E(kin)=6601.293 temperature=3271.218 | | Etotal =13358.172 grad(E)=66.259 E(BOND)=2094.716 E(ANGL)=3979.836 | | E(DIHE)=0.000 E(IMPR)=2738.112 E(VDW )=346.943 E(CDIH)=1227.401 | | E(NOE )=2898.223 E(PLAN)=72.941 | ------------------------------------------------------------------------------- NBONDS: found 10504 intra-atom interactions NBONDS: found 10521 intra-atom interactions NBONDS: found 10539 intra-atom interactions NBONDS: found 10510 intra-atom interactions NBONDS: found 10470 intra-atom interactions NBONDS: found 10475 intra-atom interactions NBONDS: found 10515 intra-atom interactions NBONDS: found 10482 intra-atom interactions NBONDS: found 10459 intra-atom interactions NBONDS: found 10469 intra-atom interactions NBONDS: found 10462 intra-atom interactions NBONDS: found 10457 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=17900.311 E(kin)=6542.757 temperature=3242.211 | | Etotal =11357.554 grad(E)=66.788 E(BOND)=2120.713 E(ANGL)=3645.758 | | E(DIHE)=0.000 E(IMPR)=1947.412 E(VDW )=303.158 E(CDIH)=724.941 | | E(NOE )=2528.639 E(PLAN)=86.933 | ------------------------------------------------------------------------------- NBONDS: found 10418 intra-atom interactions NBONDS: found 10387 intra-atom interactions NBONDS: found 10337 intra-atom interactions NBONDS: found 10305 intra-atom interactions NBONDS: found 10299 intra-atom interactions NBONDS: found 10294 intra-atom interactions NBONDS: found 10287 intra-atom interactions NBONDS: found 10231 intra-atom interactions NBONDS: found 10172 intra-atom interactions NBONDS: found 10161 intra-atom interactions NBONDS: found 10126 intra-atom interactions NBONDS: found 10103 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=16001.740 E(kin)=6353.263 temperature=3148.308 | | Etotal =9648.478 grad(E)=63.145 E(BOND)=2139.929 E(ANGL)=3028.594 | | E(DIHE)=0.000 E(IMPR)=1325.108 E(VDW )=129.892 E(CDIH)=540.475 | | E(NOE )=2383.688 E(PLAN)=100.790 | ------------------------------------------------------------------------------- NBONDS: found 10123 intra-atom interactions NBONDS: found 10068 intra-atom interactions NBONDS: found 10082 intra-atom interactions NBONDS: found 10120 intra-atom interactions NBONDS: found 10182 intra-atom interactions NBONDS: found 10177 intra-atom interactions NBONDS: found 10164 intra-atom interactions NBONDS: found 10079 intra-atom interactions NBONDS: found 10119 intra-atom interactions NBONDS: found 10157 intra-atom interactions NBONDS: found 10157 intra-atom interactions NBONDS: found 10158 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=15429.683 E(kin)=6411.430 temperature=3177.133 | | Etotal =9018.253 grad(E)=62.322 E(BOND)=2043.985 E(ANGL)=2846.712 | | E(DIHE)=0.000 E(IMPR)=1578.366 E(VDW )=241.167 E(CDIH)=454.129 | | E(NOE )=1741.981 E(PLAN)=111.913 | ------------------------------------------------------------------------------- NBONDS: found 10161 intra-atom interactions NBONDS: found 10201 intra-atom interactions NBONDS: found 10239 intra-atom interactions NBONDS: found 10254 intra-atom interactions NBONDS: found 10250 intra-atom interactions NBONDS: found 10265 intra-atom interactions NBONDS: found 10269 intra-atom interactions NBONDS: found 10263 intra-atom interactions NBONDS: found 10226 intra-atom interactions NBONDS: found 10213 intra-atom interactions NBONDS: found 10197 intra-atom interactions NBONDS: found 10196 intra-atom interactions NBONDS: found 10205 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=14437.457 E(kin)=6179.893 temperature=3062.397 | | Etotal =8257.563 grad(E)=64.185 E(BOND)=2103.595 E(ANGL)=3039.672 | | E(DIHE)=0.000 E(IMPR)=1039.951 E(VDW )=88.370 E(CDIH)=481.207 | | E(NOE )=1423.320 E(PLAN)=81.448 | ------------------------------------------------------------------------------- NBONDS: found 10259 intra-atom interactions NBONDS: found 10300 intra-atom interactions NBONDS: found 10310 intra-atom interactions NBONDS: found 10316 intra-atom interactions NBONDS: found 10349 intra-atom interactions NBONDS: found 10364 intra-atom interactions NBONDS: found 10352 intra-atom interactions NBONDS: found 10354 intra-atom interactions NBONDS: found 10355 intra-atom interactions NBONDS: found 10348 intra-atom interactions NBONDS: found 10307 intra-atom interactions NBONDS: found 10299 intra-atom interactions NBONDS: found 10318 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=13877.528 E(kin)=6076.852 temperature=3011.336 | | Etotal =7800.676 grad(E)=64.115 E(BOND)=2272.149 E(ANGL)=2540.357 | | E(DIHE)=0.000 E(IMPR)=1036.799 E(VDW )=200.024 E(CDIH)=386.655 | | E(NOE )=1280.170 E(PLAN)=84.521 | ------------------------------------------------------------------------------- NBONDS: found 10316 intra-atom interactions NBONDS: found 10297 intra-atom interactions NBONDS: found 10308 intra-atom interactions NBONDS: found 10305 intra-atom interactions NBONDS: found 10288 intra-atom interactions NBONDS: found 10272 intra-atom interactions NBONDS: found 10251 intra-atom interactions NBONDS: found 10243 intra-atom interactions NBONDS: found 10230 intra-atom interactions NBONDS: found 10172 intra-atom interactions NBONDS: found 10123 intra-atom interactions NBONDS: found 10086 intra-atom interactions NBONDS: found 10043 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=13433.064 E(kin)=6290.627 temperature=3117.270 | | Etotal =7142.437 grad(E)=65.096 E(BOND)=1880.037 E(ANGL)=2731.379 | | E(DIHE)=0.000 E(IMPR)=809.975 E(VDW )=185.114 E(CDIH)=129.890 | | E(NOE )=1277.983 E(PLAN)=128.061 | ------------------------------------------------------------------------------- NBONDS: found 10030 intra-atom interactions NBONDS: found 10008 intra-atom interactions NBONDS: found 10006 intra-atom interactions NBONDS: found 9984 intra-atom interactions NBONDS: found 9971 intra-atom interactions NBONDS: found 9913 intra-atom interactions CENMAS: Information about center of free masses position [A] : -0.00001 -0.00002 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 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 -0.00002 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 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 -0.00002 0.00002 velocity [A/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 9913 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=17952.550 E(kin)=6424.028 temperature=3183.376 | | Etotal =11528.522 grad(E)=117.757 E(BOND)=3713.112 E(ANGL)=4776.343 | | E(DIHE)=0.000 E(IMPR)=1502.698 E(VDW )=178.040 E(CDIH)=140.090 | | E(NOE )=1107.331 E(PLAN)=110.907 | ------------------------------------------------------------------------------- NBONDS: found 9921 intra-atom interactions NBONDS: found 9900 intra-atom interactions NBONDS: found 9924 intra-atom interactions NBONDS: found 9932 intra-atom interactions NBONDS: found 9929 intra-atom interactions NBONDS: found 9884 intra-atom interactions NBONDS: found 9850 intra-atom interactions NBONDS: found 9797 intra-atom interactions NBONDS: found 9803 intra-atom interactions NBONDS: found 9753 intra-atom interactions NBONDS: found 9707 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=13752.781 E(kin)=6491.627 temperature=3216.874 | | Etotal =7261.153 grad(E)=93.219 E(BOND)=2090.953 E(ANGL)=2646.119 | | E(DIHE)=0.000 E(IMPR)=846.900 E(VDW )=98.698 E(CDIH)=159.794 | | E(NOE )=1233.341 E(PLAN)=185.349 | ------------------------------------------------------------------------------- NBONDS: found 9659 intra-atom interactions NBONDS: found 9610 intra-atom interactions NBONDS: found 9587 intra-atom interactions NBONDS: found 9571 intra-atom interactions NBONDS: found 9544 intra-atom interactions NBONDS: found 9537 intra-atom interactions NBONDS: found 9473 intra-atom interactions NBONDS: found 9456 intra-atom interactions NBONDS: found 9507 intra-atom interactions NBONDS: found 9486 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=12362.445 E(kin)=6236.861 temperature=3090.627 | | Etotal =6125.583 grad(E)=86.679 E(BOND)=2010.581 E(ANGL)=2472.132 | | E(DIHE)=0.000 E(IMPR)=562.138 E(VDW )=82.592 E(CDIH)=170.149 | | E(NOE )=767.995 E(PLAN)=59.996 | ------------------------------------------------------------------------------- NBONDS: found 9485 intra-atom interactions NBONDS: found 9470 intra-atom interactions NBONDS: found 9464 intra-atom interactions NBONDS: found 9491 intra-atom interactions NBONDS: found 9467 intra-atom interactions NBONDS: found 9463 intra-atom interactions NBONDS: found 9446 intra-atom interactions NBONDS: found 9403 intra-atom interactions NBONDS: found 9408 intra-atom interactions NBONDS: found 9392 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=11935.719 E(kin)=6237.025 temperature=3090.708 | | Etotal =5698.694 grad(E)=84.603 E(BOND)=1775.878 E(ANGL)=2358.208 | | E(DIHE)=0.000 E(IMPR)=575.305 E(VDW )=43.675 E(CDIH)=203.343 | | E(NOE )=688.156 E(PLAN)=54.129 | ------------------------------------------------------------------------------- NBONDS: found 9394 intra-atom interactions NBONDS: found 9397 intra-atom interactions NBONDS: found 9418 intra-atom interactions NBONDS: found 9448 intra-atom interactions NBONDS: found 9455 intra-atom interactions NBONDS: found 9409 intra-atom interactions NBONDS: found 9395 intra-atom interactions NBONDS: found 9406 intra-atom interactions NBONDS: found 9371 intra-atom interactions NBONDS: found 9356 intra-atom interactions NBONDS: found 9348 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=11695.674 E(kin)=6230.832 temperature=3087.639 | | Etotal =5464.842 grad(E)=80.710 E(BOND)=1683.637 E(ANGL)=2265.882 | | E(DIHE)=0.000 E(IMPR)=574.900 E(VDW )=12.686 E(CDIH)=189.807 | | E(NOE )=708.105 E(PLAN)=29.825 | ------------------------------------------------------------------------------- NBONDS: found 9334 intra-atom interactions NBONDS: found 9328 intra-atom interactions NBONDS: found 9284 intra-atom interactions NBONDS: found 9244 intra-atom interactions NBONDS: found 9224 intra-atom interactions NBONDS: found 9185 intra-atom interactions NBONDS: found 9165 intra-atom interactions NBONDS: found 9113 intra-atom interactions NBONDS: found 9153 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=11780.942 E(kin)=6194.538 temperature=3069.654 | | Etotal =5586.405 grad(E)=80.306 E(BOND)=1602.499 E(ANGL)=2332.043 | | E(DIHE)=0.000 E(IMPR)=655.779 E(VDW )=35.088 E(CDIH)=176.201 | | E(NOE )=731.171 E(PLAN)=53.623 | ------------------------------------------------------------------------------- NBONDS: found 9154 intra-atom interactions NBONDS: found 9177 intra-atom interactions NBONDS: found 9239 intra-atom interactions NBONDS: found 9248 intra-atom interactions NBONDS: found 9271 intra-atom interactions NBONDS: found 9235 intra-atom interactions NBONDS: found 9237 intra-atom interactions NBONDS: found 9209 intra-atom interactions NBONDS: found 9142 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=11749.005 E(kin)=5888.453 temperature=2917.976 | | Etotal =5860.552 grad(E)=86.766 E(BOND)=2011.507 E(ANGL)=2290.771 | | E(DIHE)=0.000 E(IMPR)=521.052 E(VDW )=38.926 E(CDIH)=170.743 | | E(NOE )=786.291 E(PLAN)=41.262 | ------------------------------------------------------------------------------- NBONDS: found 9153 intra-atom interactions NBONDS: found 9215 intra-atom interactions NBONDS: found 9225 intra-atom interactions NBONDS: found 9233 intra-atom interactions NBONDS: found 9231 intra-atom interactions NBONDS: found 9248 intra-atom interactions NBONDS: found 9291 intra-atom interactions NBONDS: found 9315 intra-atom interactions NBONDS: found 9325 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=11903.948 E(kin)=6003.771 temperature=2975.121 | | Etotal =5900.177 grad(E)=85.767 E(BOND)=1731.002 E(ANGL)=2460.158 | | E(DIHE)=0.000 E(IMPR)=634.237 E(VDW )=61.416 E(CDIH)=156.986 | | E(NOE )=804.028 E(PLAN)=52.350 | ------------------------------------------------------------------------------- NBONDS: found 9347 intra-atom interactions NBONDS: found 9360 intra-atom interactions NBONDS: found 9334 intra-atom interactions NBONDS: found 9275 intra-atom interactions CENMAS: Information about center of free masses position [A] : -0.00001 -0.00002 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 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 -0.00002 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 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 -0.00002 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based 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 9262 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=12643.055 E(kin)=6069.640 temperature=3007.762 | | Etotal =6573.415 grad(E)=93.739 E(BOND)=1663.168 E(ANGL)=2522.707 | | E(DIHE)=0.000 E(IMPR)=1351.218 E(VDW )=230.998 E(CDIH)=124.841 | | E(NOE )=650.134 E(PLAN)=30.347 | ------------------------------------------------------------------------------- NBONDS: found 9199 intra-atom interactions NBONDS: found 9206 intra-atom interactions NBONDS: found 9246 intra-atom interactions NBONDS: found 9216 intra-atom interactions NBONDS: found 9197 intra-atom interactions NBONDS: found 9247 intra-atom interactions NBONDS: found 9302 intra-atom interactions NBONDS: found 9325 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=12125.378 E(kin)=6216.393 temperature=3080.484 | | Etotal =5908.985 grad(E)=89.051 E(BOND)=1732.286 E(ANGL)=2375.826 | | E(DIHE)=0.000 E(IMPR)=735.255 E(VDW )=242.534 E(CDIH)=117.575 | | E(NOE )=680.273 E(PLAN)=25.238 | ------------------------------------------------------------------------------- NBONDS: found 9320 intra-atom interactions NBONDS: found 9260 intra-atom interactions NBONDS: found 9255 intra-atom interactions NBONDS: found 9299 intra-atom interactions NBONDS: found 9311 intra-atom interactions NBONDS: found 9344 intra-atom interactions NBONDS: found 9335 intra-atom interactions NBONDS: found 9347 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=11889.751 E(kin)=6193.575 temperature=3069.176 | | Etotal =5696.177 grad(E)=87.695 E(BOND)=1602.270 E(ANGL)=2248.296 | | E(DIHE)=0.000 E(IMPR)=634.705 E(VDW )=232.549 E(CDIH)=140.735 | | E(NOE )=780.292 E(PLAN)=57.329 | ------------------------------------------------------------------------------- NBONDS: found 9352 intra-atom interactions NBONDS: found 9397 intra-atom interactions NBONDS: found 9437 intra-atom interactions NBONDS: found 9452 intra-atom interactions NBONDS: found 9505 intra-atom interactions NBONDS: found 9513 intra-atom interactions NBONDS: found 9459 intra-atom interactions NBONDS: found 9399 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=11949.667 E(kin)=6197.961 temperature=3071.350 | | Etotal =5751.705 grad(E)=86.599 E(BOND)=1666.850 E(ANGL)=2277.114 | | E(DIHE)=0.000 E(IMPR)=665.207 E(VDW )=249.150 E(CDIH)=100.663 | | E(NOE )=774.527 E(PLAN)=18.194 | ------------------------------------------------------------------------------- NBONDS: found 9391 intra-atom interactions NBONDS: found 9420 intra-atom interactions NBONDS: found 9491 intra-atom interactions NBONDS: found 9526 intra-atom interactions NBONDS: found 9532 intra-atom interactions NBONDS: found 9568 intra-atom interactions NBONDS: found 9532 intra-atom interactions NBONDS: found 9521 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=12172.335 E(kin)=6030.687 temperature=2988.459 | | Etotal =6141.648 grad(E)=91.992 E(BOND)=1875.743 E(ANGL)=2339.190 | | E(DIHE)=0.000 E(IMPR)=720.312 E(VDW )=268.582 E(CDIH)=111.117 | | E(NOE )=785.580 E(PLAN)=41.125 | ------------------------------------------------------------------------------- NBONDS: found 9533 intra-atom interactions NBONDS: found 9503 intra-atom interactions NBONDS: found 9468 intra-atom interactions NBONDS: found 9484 intra-atom interactions NBONDS: found 9476 intra-atom interactions NBONDS: found 9494 intra-atom interactions NBONDS: found 9449 intra-atom interactions NBONDS: found 9431 intra-atom interactions NBONDS: found 9424 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=11951.484 E(kin)=6253.585 temperature=3098.914 | | Etotal =5697.899 grad(E)=86.390 E(BOND)=1745.318 E(ANGL)=2263.692 | | E(DIHE)=0.000 E(IMPR)=638.024 E(VDW )=264.901 E(CDIH)=112.484 | | E(NOE )=633.772 E(PLAN)=39.707 | ------------------------------------------------------------------------------- NBONDS: found 9430 intra-atom interactions NBONDS: found 9430 intra-atom interactions NBONDS: found 9488 intra-atom interactions NBONDS: found 9488 intra-atom interactions NBONDS: found 9458 intra-atom interactions NBONDS: found 9479 intra-atom interactions NBONDS: found 9529 intra-atom interactions NBONDS: found 9506 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=11951.410 E(kin)=6168.116 temperature=3056.560 | | Etotal =5783.294 grad(E)=86.729 E(BOND)=1843.926 E(ANGL)=2180.270 | | E(DIHE)=0.000 E(IMPR)=563.036 E(VDW )=264.454 E(CDIH)=139.136 | | E(NOE )=760.779 E(PLAN)=31.694 | ------------------------------------------------------------------------------- NBONDS: found 9531 intra-atom interactions NBONDS: found 9542 intra-atom interactions NBONDS: found 9514 intra-atom interactions NBONDS: found 9539 intra-atom interactions NBONDS: found 9641 intra-atom interactions NBONDS: found 9683 intra-atom interactions NBONDS: found 9697 intra-atom interactions NBONDS: found 9671 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=12045.302 E(kin)=5867.521 temperature=2907.603 | | Etotal =6177.782 grad(E)=93.681 E(BOND)=2022.695 E(ANGL)=2268.825 | | E(DIHE)=0.000 E(IMPR)=647.543 E(VDW )=272.700 E(CDIH)=140.283 | | E(NOE )=789.816 E(PLAN)=35.920 | ------------------------------------------------------------------------------- NBONDS: found 9703 intra-atom interactions NBONDS: found 9749 intra-atom interactions NBONDS: found 9779 intra-atom interactions NBONDS: found 9764 intra-atom interactions CENMAS: Information about center of free masses position [A] : -0.00001 -0.00002 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 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 -0.00002 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 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 -0.00002 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 8485 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=16276.550 E(kin)=6138.774 temperature=3042.020 | | Etotal =10137.776 grad(E)=169.576 E(BOND)=3544.979 E(ANGL)=4201.795 | | E(DIHE)=0.000 E(IMPR)=1286.606 E(VDW )=30.551 E(CDIH)=117.128 | | E(NOE )=912.553 E(PLAN)=44.165 | ------------------------------------------------------------------------------- NBONDS: found 8508 intra-atom interactions NBONDS: found 8539 intra-atom interactions NBONDS: found 8534 intra-atom interactions NBONDS: found 8523 intra-atom interactions NBONDS: found 8505 intra-atom interactions NBONDS: found 8487 intra-atom interactions NBONDS: found 8543 intra-atom interactions NBONDS: found 8615 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=12573.467 E(kin)=6280.187 temperature=3112.096 | | Etotal =6293.281 grad(E)=132.863 E(BOND)=2084.518 E(ANGL)=2598.407 | | E(DIHE)=0.000 E(IMPR)=727.207 E(VDW )=33.761 E(CDIH)=141.032 | | E(NOE )=683.895 E(PLAN)=24.462 | ------------------------------------------------------------------------------- NBONDS: found 8619 intra-atom interactions NBONDS: found 8657 intra-atom interactions NBONDS: found 8645 intra-atom interactions NBONDS: found 8644 intra-atom interactions NBONDS: found 8607 intra-atom interactions NBONDS: found 8622 intra-atom interactions NBONDS: found 8639 intra-atom interactions NBONDS: found 8692 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=11958.616 E(kin)=6063.119 temperature=3004.530 | | Etotal =5895.497 grad(E)=132.060 E(BOND)=1943.615 E(ANGL)=2494.400 | | E(DIHE)=0.000 E(IMPR)=705.704 E(VDW )=41.214 E(CDIH)=101.461 | | E(NOE )=568.991 E(PLAN)=40.112 | ------------------------------------------------------------------------------- NBONDS: found 8729 intra-atom interactions NBONDS: found 8751 intra-atom interactions NBONDS: found 8759 intra-atom interactions NBONDS: found 8822 intra-atom interactions NBONDS: found 8767 intra-atom interactions NBONDS: found 8810 intra-atom interactions NBONDS: found 8835 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=11975.386 E(kin)=6383.912 temperature=3163.496 | | Etotal =5591.475 grad(E)=125.930 E(BOND)=1746.529 E(ANGL)=2315.498 | | E(DIHE)=0.000 E(IMPR)=713.541 E(VDW )=38.648 E(CDIH)=120.818 | | E(NOE )=621.978 E(PLAN)=34.463 | ------------------------------------------------------------------------------- NBONDS: found 8831 intra-atom interactions NBONDS: found 8843 intra-atom interactions NBONDS: found 8904 intra-atom interactions NBONDS: found 8982 intra-atom interactions NBONDS: found 9046 intra-atom interactions NBONDS: found 9004 intra-atom interactions NBONDS: found 8980 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=11909.937 E(kin)=6215.534 temperature=3080.058 | | Etotal =5694.403 grad(E)=129.408 E(BOND)=1796.162 E(ANGL)=2357.957 | | E(DIHE)=0.000 E(IMPR)=680.060 E(VDW )=37.308 E(CDIH)=132.943 | | E(NOE )=653.918 E(PLAN)=36.056 | ------------------------------------------------------------------------------- NBONDS: found 8985 intra-atom interactions NBONDS: found 9006 intra-atom interactions NBONDS: found 9028 intra-atom interactions NBONDS: found 9052 intra-atom interactions NBONDS: found 9064 intra-atom interactions NBONDS: found 9023 intra-atom interactions NBONDS: found 8975 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=11727.434 E(kin)=5945.346 temperature=2946.169 | | Etotal =5782.088 grad(E)=132.684 E(BOND)=1922.030 E(ANGL)=2448.907 | | E(DIHE)=0.000 E(IMPR)=697.256 E(VDW )=40.048 E(CDIH)=119.911 | | E(NOE )=530.178 E(PLAN)=23.759 | ------------------------------------------------------------------------------- NBONDS: found 8988 intra-atom interactions NBONDS: found 9003 intra-atom interactions NBONDS: found 9090 intra-atom interactions NBONDS: found 9113 intra-atom interactions NBONDS: found 9146 intra-atom interactions NBONDS: found 9234 intra-atom interactions NBONDS: found 9188 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=11912.318 E(kin)=6327.730 temperature=3135.656 | | Etotal =5584.588 grad(E)=127.084 E(BOND)=1854.617 E(ANGL)=2229.033 | | E(DIHE)=0.000 E(IMPR)=803.095 E(VDW )=44.973 E(CDIH)=130.930 | | E(NOE )=490.450 E(PLAN)=31.489 | ------------------------------------------------------------------------------- NBONDS: found 9207 intra-atom interactions NBONDS: found 9250 intra-atom interactions NBONDS: found 9389 intra-atom interactions NBONDS: found 9396 intra-atom interactions NBONDS: found 9457 intra-atom interactions NBONDS: found 9492 intra-atom interactions NBONDS: found 9537 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=11945.823 E(kin)=6138.770 temperature=3042.018 | | Etotal =5807.053 grad(E)=131.013 E(BOND)=1795.975 E(ANGL)=2448.459 | | E(DIHE)=0.000 E(IMPR)=724.929 E(VDW )=49.673 E(CDIH)=183.481 | | E(NOE )=579.116 E(PLAN)=25.421 | ------------------------------------------------------------------------------- NBONDS: found 9569 intra-atom interactions NBONDS: found 9549 intra-atom interactions NBONDS: found 9588 intra-atom interactions NBONDS: found 9603 intra-atom interactions NBONDS: found 9633 intra-atom interactions NBONDS: found 9662 intra-atom interactions NBONDS: found 9720 intra-atom interactions --------------- step= 800 at 1.60000 ps -------------------------------- | E(kin)+E(total)=12022.283 E(kin)=6044.257 temperature=2995.183 | | Etotal =5978.025 grad(E)=132.027 E(BOND)=2073.448 E(ANGL)=2388.293 | | E(DIHE)=0.000 E(IMPR)=686.975 E(VDW )=55.184 E(CDIH)=164.368 | | E(NOE )=576.535 E(PLAN)=33.222 | ------------------------------------------------------------------------------- NBONDS: found 9792 intra-atom interactions NBONDS: found 9825 intra-atom interactions NBONDS: found 9897 intra-atom interactions NBONDS: found 9859 intra-atom interactions NBONDS: found 9854 intra-atom interactions NBONDS: found 9934 intra-atom interactions --------------- step= 900 at 1.80000 ps -------------------------------- | E(kin)+E(total)=12059.869 E(kin)=6109.098 temperature=3027.315 | | Etotal =5950.771 grad(E)=132.936 E(BOND)=2066.742 E(ANGL)=2373.861 | | E(DIHE)=0.000 E(IMPR)=677.598 E(VDW )=58.817 E(CDIH)=162.645 | | E(NOE )=572.208 E(PLAN)=38.900 | ------------------------------------------------------------------------------- NBONDS: found 9998 intra-atom interactions NBONDS: found 10046 intra-atom interactions NBONDS: found 10103 intra-atom interactions NBONDS: found 10156 intra-atom interactions NBONDS: found 10225 intra-atom interactions NBONDS: found 10228 intra-atom interactions NBONDS: found 10240 intra-atom interactions --------------- step= 1000 at 2.00000 ps -------------------------------- | E(kin)+E(total)=11999.584 E(kin)=6332.434 temperature=3137.987 | | Etotal =5667.150 grad(E)=128.257 E(BOND)=1856.427 E(ANGL)=2286.538 | | E(DIHE)=0.000 E(IMPR)=660.588 E(VDW )=61.674 E(CDIH)=175.561 | | E(NOE )=565.485 E(PLAN)=60.877 | ------------------------------------------------------------------------------- NBONDS: found 10243 intra-atom interactions NBONDS: found 10203 intra-atom interactions NBONDS: found 10308 intra-atom interactions NBONDS: found 10402 intra-atom interactions NBONDS: found 10467 intra-atom interactions NBONDS: found 10555 intra-atom interactions NBONDS: found 10605 intra-atom interactions --------------- step= 1100 at 2.20000 ps -------------------------------- | E(kin)+E(total)=12048.906 E(kin)=6255.440 temperature=3099.833 | | Etotal =5793.467 grad(E)=128.992 E(BOND)=1830.826 E(ANGL)=2390.509 | | E(DIHE)=0.000 E(IMPR)=750.147 E(VDW )=68.867 E(CDIH)=116.835 | | E(NOE )=595.150 E(PLAN)=41.132 | ------------------------------------------------------------------------------- NBONDS: found 10622 intra-atom interactions NBONDS: found 10704 intra-atom interactions NBONDS: found 10792 intra-atom interactions NBONDS: found 10884 intra-atom interactions NBONDS: found 10954 intra-atom interactions NBONDS: found 10992 intra-atom interactions NBONDS: found 11013 intra-atom interactions --------------- step= 1200 at 2.40000 ps -------------------------------- | E(kin)+E(total)=12095.809 E(kin)=6010.816 temperature=2978.612 | | Etotal =6084.993 grad(E)=131.490 E(BOND)=1878.612 E(ANGL)=2549.667 | | E(DIHE)=0.000 E(IMPR)=806.448 E(VDW )=76.247 E(CDIH)=145.512 | | E(NOE )=587.607 E(PLAN)=40.900 | ------------------------------------------------------------------------------- NBONDS: found 11058 intra-atom interactions NBONDS: found 11096 intra-atom interactions NBONDS: found 11102 intra-atom interactions NBONDS: found 11106 intra-atom interactions NBONDS: found 11131 intra-atom interactions NBONDS: found 11137 intra-atom interactions NBONDS: found 11139 intra-atom interactions --------------- step= 1300 at 2.60000 ps -------------------------------- | E(kin)+E(total)=12045.291 E(kin)=5967.321 temperature=2957.058 | | Etotal =6077.971 grad(E)=129.602 E(BOND)=1827.020 E(ANGL)=2582.182 | | E(DIHE)=0.000 E(IMPR)=817.981 E(VDW )=79.830 E(CDIH)=143.870 | | E(NOE )=600.516 E(PLAN)=26.573 | ------------------------------------------------------------------------------- NBONDS: found 11126 intra-atom interactions NBONDS: found 11130 intra-atom interactions NBONDS: found 11121 intra-atom interactions NBONDS: found 11153 intra-atom interactions NBONDS: found 11137 intra-atom interactions NBONDS: found 11118 intra-atom interactions NBONDS: found 11070 intra-atom interactions --------------- step= 1400 at 2.80000 ps -------------------------------- | E(kin)+E(total)=11970.384 E(kin)=6034.763 temperature=2990.479 | | Etotal =5935.621 grad(E)=126.314 E(BOND)=1934.664 E(ANGL)=2417.083 | | E(DIHE)=0.000 E(IMPR)=680.524 E(VDW )=74.755 E(CDIH)=122.009 | | E(NOE )=665.924 E(PLAN)=40.660 | ------------------------------------------------------------------------------- NBONDS: found 10996 intra-atom interactions NBONDS: found 10947 intra-atom interactions NBONDS: found 10922 intra-atom interactions NBONDS: found 10930 intra-atom interactions NBONDS: found 10874 intra-atom interactions NBONDS: found 10860 intra-atom interactions NBONDS: found 10821 intra-atom interactions --------------- step= 1500 at 3.00000 ps -------------------------------- | E(kin)+E(total)=11885.939 E(kin)=5871.353 temperature=2909.502 | | Etotal =6014.585 grad(E)=130.218 E(BOND)=2010.136 E(ANGL)=2490.288 | | E(DIHE)=0.000 E(IMPR)=722.608 E(VDW )=67.677 E(CDIH)=86.725 | | E(NOE )=590.523 E(PLAN)=46.628 | ------------------------------------------------------------------------------- NBONDS: found 10834 intra-atom interactions NBONDS: found 10891 intra-atom interactions NBONDS: found 10873 intra-atom interactions NBONDS: found 10843 intra-atom interactions NBONDS: found 10851 intra-atom interactions NBONDS: found 10842 intra-atom interactions NBONDS: found 10852 intra-atom interactions --------------- step= 1600 at 3.20000 ps -------------------------------- | E(kin)+E(total)=11942.082 E(kin)=5920.926 temperature=2934.068 | | Etotal =6021.155 grad(E)=131.103 E(BOND)=2053.632 E(ANGL)=2307.141 | | E(DIHE)=0.000 E(IMPR)=750.346 E(VDW )=63.715 E(CDIH)=180.317 | | E(NOE )=629.819 E(PLAN)=36.184 | ------------------------------------------------------------------------------- NBONDS: found 10829 intra-atom interactions NBONDS: found 10818 intra-atom interactions NBONDS: found 10795 intra-atom interactions NBONDS: found 10777 intra-atom interactions NBONDS: found 10808 intra-atom interactions NBONDS: found 10770 intra-atom interactions NBONDS: found 10759 intra-atom interactions --------------- step= 1700 at 3.40000 ps -------------------------------- | E(kin)+E(total)=11814.327 E(kin)=5831.472 temperature=2889.739 | | Etotal =5982.855 grad(E)=131.007 E(BOND)=1931.285 E(ANGL)=2457.709 | | E(DIHE)=0.000 E(IMPR)=800.750 E(VDW )=70.061 E(CDIH)=95.717 | | E(NOE )=572.809 E(PLAN)=54.525 | ------------------------------------------------------------------------------- NBONDS: found 10802 intra-atom interactions NBONDS: found 10786 intra-atom interactions NBONDS: found 10815 intra-atom interactions NBONDS: found 10798 intra-atom interactions NBONDS: found 10774 intra-atom interactions NBONDS: found 10784 intra-atom interactions --------------- step= 1800 at 3.60000 ps -------------------------------- | E(kin)+E(total)=11931.997 E(kin)=5922.379 temperature=2934.788 | | Etotal =6009.618 grad(E)=128.709 E(BOND)=1941.073 E(ANGL)=2533.054 | | E(DIHE)=0.000 E(IMPR)=790.430 E(VDW )=72.364 E(CDIH)=102.097 | | E(NOE )=535.915 E(PLAN)=34.686 | ------------------------------------------------------------------------------- NBONDS: found 10767 intra-atom interactions NBONDS: found 10802 intra-atom interactions NBONDS: found 10804 intra-atom interactions NBONDS: found 10701 intra-atom interactions NBONDS: found 10640 intra-atom interactions NBONDS: found 10560 intra-atom interactions NBONDS: found 10591 intra-atom interactions --------------- step= 1900 at 3.80000 ps -------------------------------- | E(kin)+E(total)=11963.215 E(kin)=6292.708 temperature=3118.301 | | Etotal =5670.507 grad(E)=128.577 E(BOND)=1967.135 E(ANGL)=2218.566 | | E(DIHE)=0.000 E(IMPR)=718.648 E(VDW )=64.086 E(CDIH)=131.315 | | E(NOE )=538.990 E(PLAN)=31.768 | ------------------------------------------------------------------------------- NBONDS: found 10510 intra-atom interactions NBONDS: found 10479 intra-atom interactions NBONDS: found 10426 intra-atom interactions NBONDS: found 10428 intra-atom interactions NBONDS: found 10360 intra-atom interactions NBONDS: found 10312 intra-atom interactions NBONDS: found 10373 intra-atom interactions --------------- step= 2000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=11867.518 E(kin)=6063.486 temperature=3004.712 | | Etotal =5804.033 grad(E)=128.788 E(BOND)=1932.049 E(ANGL)=2489.289 | | E(DIHE)=0.000 E(IMPR)=680.968 E(VDW )=57.375 E(CDIH)=123.576 | | E(NOE )=493.778 E(PLAN)=26.998 | ------------------------------------------------------------------------------- NBONDS: found 10371 intra-atom interactions NBONDS: found 10359 intra-atom interactions NBONDS: found 10400 intra-atom interactions NBONDS: found 10394 intra-atom interactions NBONDS: found 10381 intra-atom interactions NBONDS: found 10486 intra-atom interactions NBONDS: found 10553 intra-atom interactions --------------- step= 2100 at 4.20000 ps -------------------------------- | E(kin)+E(total)=11959.749 E(kin)=6080.546 temperature=3013.166 | | Etotal =5879.203 grad(E)=132.829 E(BOND)=1937.252 E(ANGL)=2336.177 | | E(DIHE)=0.000 E(IMPR)=710.058 E(VDW )=59.602 E(CDIH)=154.869 | | E(NOE )=643.561 E(PLAN)=37.684 | ------------------------------------------------------------------------------- NBONDS: found 10553 intra-atom interactions NBONDS: found 10505 intra-atom interactions NBONDS: found 10499 intra-atom interactions NBONDS: found 10464 intra-atom interactions NBONDS: found 10466 intra-atom interactions NBONDS: found 10451 intra-atom interactions --------------- step= 2200 at 4.40000 ps -------------------------------- | E(kin)+E(total)=11929.708 E(kin)=6014.113 temperature=2980.246 | | Etotal =5915.595 grad(E)=129.407 E(BOND)=2053.815 E(ANGL)=2331.324 | | E(DIHE)=0.000 E(IMPR)=692.795 E(VDW )=58.876 E(CDIH)=138.705 | | E(NOE )=591.198 E(PLAN)=48.883 | ------------------------------------------------------------------------------- NBONDS: found 10458 intra-atom interactions NBONDS: found 10425 intra-atom interactions NBONDS: found 10395 intra-atom interactions NBONDS: found 10390 intra-atom interactions NBONDS: found 10305 intra-atom interactions NBONDS: found 10256 intra-atom interactions NBONDS: found 10317 intra-atom interactions NBONDS: found 10263 intra-atom interactions --------------- step= 2300 at 4.60000 ps -------------------------------- | E(kin)+E(total)=12015.036 E(kin)=5854.956 temperature=2901.377 | | Etotal =6160.080 grad(E)=130.440 E(BOND)=2000.423 E(ANGL)=2578.598 | | E(DIHE)=0.000 E(IMPR)=728.496 E(VDW )=57.446 E(CDIH)=117.116 | | E(NOE )=653.314 E(PLAN)=24.687 | ------------------------------------------------------------------------------- NBONDS: found 10247 intra-atom interactions NBONDS: found 10260 intra-atom interactions NBONDS: found 10240 intra-atom interactions NBONDS: found 10259 intra-atom interactions NBONDS: found 10243 intra-atom interactions NBONDS: found 10247 intra-atom interactions --------------- step= 2400 at 4.80000 ps -------------------------------- | E(kin)+E(total)=12002.279 E(kin)=6042.994 temperature=2994.557 | | Etotal =5959.285 grad(E)=128.911 E(BOND)=1931.288 E(ANGL)=2411.710 | | E(DIHE)=0.000 E(IMPR)=767.809 E(VDW )=58.570 E(CDIH)=155.980 | | E(NOE )=610.130 E(PLAN)=23.797 | ------------------------------------------------------------------------------- NBONDS: found 10243 intra-atom interactions NBONDS: found 10259 intra-atom interactions NBONDS: found 10257 intra-atom interactions NBONDS: found 10212 intra-atom interactions NBONDS: found 10180 intra-atom interactions NBONDS: found 10242 intra-atom interactions NBONDS: found 10297 intra-atom interactions NBONDS: found 10298 intra-atom interactions --------------- step= 2500 at 5.00000 ps -------------------------------- | E(kin)+E(total)=12027.458 E(kin)=6041.345 temperature=2993.740 | | Etotal =5986.113 grad(E)=132.067 E(BOND)=2004.759 E(ANGL)=2360.630 | | E(DIHE)=0.000 E(IMPR)=724.228 E(VDW )=57.135 E(CDIH)=188.054 | | E(NOE )=609.674 E(PLAN)=41.632 | ------------------------------------------------------------------------------- NBONDS: found 10266 intra-atom interactions NBONDS: found 10266 intra-atom interactions NBONDS: found 10252 intra-atom interactions NBONDS: found 10304 intra-atom interactions NBONDS: found 10389 intra-atom interactions NBONDS: found 10361 intra-atom interactions NBONDS: found 10277 intra-atom interactions --------------- step= 2600 at 5.20000 ps -------------------------------- | E(kin)+E(total)=11909.677 E(kin)=5961.413 temperature=2954.130 | | Etotal =5948.264 grad(E)=128.007 E(BOND)=1859.976 E(ANGL)=2533.511 | | E(DIHE)=0.000 E(IMPR)=643.558 E(VDW )=56.312 E(CDIH)=139.370 | | E(NOE )=685.332 E(PLAN)=30.204 | ------------------------------------------------------------------------------- NBONDS: found 10314 intra-atom interactions NBONDS: found 10364 intra-atom interactions NBONDS: found 10384 intra-atom interactions NBONDS: found 10378 intra-atom interactions NBONDS: found 10431 intra-atom interactions NBONDS: found 10469 intra-atom interactions NBONDS: found 10532 intra-atom interactions --------------- step= 2700 at 5.40000 ps -------------------------------- | E(kin)+E(total)=11881.997 E(kin)=6106.117 temperature=3025.837 | | Etotal =5775.880 grad(E)=127.720 E(BOND)=2033.683 E(ANGL)=2225.278 | | E(DIHE)=0.000 E(IMPR)=775.742 E(VDW )=57.307 E(CDIH)=108.024 | | E(NOE )=550.239 E(PLAN)=25.607 | ------------------------------------------------------------------------------- NBONDS: found 10597 intra-atom interactions NBONDS: found 10616 intra-atom interactions NBONDS: found 10657 intra-atom interactions NBONDS: found 10714 intra-atom interactions NBONDS: found 10707 intra-atom interactions NBONDS: found 10762 intra-atom interactions NBONDS: found 10824 intra-atom interactions --------------- step= 2800 at 5.60000 ps -------------------------------- | E(kin)+E(total)=11859.655 E(kin)=6175.446 temperature=3060.193 | | Etotal =5684.209 grad(E)=129.483 E(BOND)=1968.744 E(ANGL)=2257.246 | | E(DIHE)=0.000 E(IMPR)=724.420 E(VDW )=61.682 E(CDIH)=118.363 | | E(NOE )=518.467 E(PLAN)=35.289 | ------------------------------------------------------------------------------- NBONDS: found 10849 intra-atom interactions NBONDS: found 10887 intra-atom interactions NBONDS: found 10830 intra-atom interactions NBONDS: found 10736 intra-atom interactions NBONDS: found 10783 intra-atom interactions NBONDS: found 10834 intra-atom interactions --------------- step= 2900 at 5.80000 ps -------------------------------- | E(kin)+E(total)=11839.422 E(kin)=5997.292 temperature=2971.910 | | Etotal =5842.131 grad(E)=130.428 E(BOND)=1995.884 E(ANGL)=2336.812 | | E(DIHE)=0.000 E(IMPR)=691.028 E(VDW )=67.076 E(CDIH)=101.913 | | E(NOE )=624.065 E(PLAN)=25.352 | ------------------------------------------------------------------------------- NBONDS: found 10806 intra-atom interactions NBONDS: found 10879 intra-atom interactions NBONDS: found 10904 intra-atom interactions NBONDS: found 10899 intra-atom interactions NBONDS: found 10930 intra-atom interactions NBONDS: found 10879 intra-atom interactions NBONDS: found 10895 intra-atom interactions --------------- step= 3000 at 6.00000 ps -------------------------------- | E(kin)+E(total)=11845.677 E(kin)=6015.558 temperature=2980.961 | | Etotal =5830.120 grad(E)=129.822 E(BOND)=1985.322 E(ANGL)=2344.601 | | E(DIHE)=0.000 E(IMPR)=724.569 E(VDW )=68.071 E(CDIH)=101.683 | | E(NOE )=575.549 E(PLAN)=30.325 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 -0.00002 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 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 -0.00002 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 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 -0.00002 0.00002 velocity [A/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 10875 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=19427.416 E(kin)=6015.558 temperature=2980.961 | | Etotal =13411.858 grad(E)=320.042 E(BOND)=4963.306 E(ANGL)=5861.502 | | E(DIHE)=0.000 E(IMPR)=1811.423 E(VDW )=68.071 E(CDIH)=101.683 | | E(NOE )=575.549 E(PLAN)=30.325 | ------------------------------------------------------------------------------- NBONDS: found 10913 intra-atom interactions NBONDS: found 11025 intra-atom interactions NBONDS: found 10996 intra-atom interactions NBONDS: found 10959 intra-atom interactions NBONDS: found 10913 intra-atom interactions NBONDS: found 10981 intra-atom interactions NBONDS: found 11091 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=13092.833 E(kin)=6204.533 temperature=3074.607 | | Etotal =6888.300 grad(E)=228.367 E(BOND)=2419.408 E(ANGL)=2992.581 | | E(DIHE)=0.000 E(IMPR)=886.578 E(VDW )=67.140 E(CDIH)=107.474 | | E(NOE )=379.590 E(PLAN)=35.528 | ------------------------------------------------------------------------------- NBONDS: found 11122 intra-atom interactions NBONDS: found 11098 intra-atom interactions NBONDS: found 11122 intra-atom interactions NBONDS: found 11214 intra-atom interactions NBONDS: found 11171 intra-atom interactions NBONDS: found 11113 intra-atom interactions NBONDS: found 11025 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=12353.869 E(kin)=6177.530 temperature=3061.225 | | Etotal =6176.340 grad(E)=217.386 E(BOND)=1939.644 E(ANGL)=2850.692 | | E(DIHE)=0.000 E(IMPR)=764.794 E(VDW )=64.628 E(CDIH)=125.836 | | E(NOE )=397.327 E(PLAN)=33.420 | ------------------------------------------------------------------------------- NBONDS: found 11091 intra-atom interactions NBONDS: found 11075 intra-atom interactions NBONDS: found 11100 intra-atom interactions NBONDS: found 11105 intra-atom interactions NBONDS: found 11054 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=12251.477 E(kin)=6081.877 temperature=3013.826 | | Etotal =6169.599 grad(E)=214.409 E(BOND)=2033.603 E(ANGL)=2786.277 | | E(DIHE)=0.000 E(IMPR)=773.040 E(VDW )=63.933 E(CDIH)=111.699 | | E(NOE )=382.977 E(PLAN)=18.070 | ------------------------------------------------------------------------------- NBONDS: found 11024 intra-atom interactions NBONDS: found 11016 intra-atom interactions NBONDS: found 11067 intra-atom interactions NBONDS: found 11021 intra-atom interactions NBONDS: found 11007 intra-atom interactions NBONDS: found 10991 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=12298.285 E(kin)=6163.824 temperature=3054.434 | | Etotal =6134.462 grad(E)=216.628 E(BOND)=2117.089 E(ANGL)=2742.506 | | E(DIHE)=0.000 E(IMPR)=637.636 E(VDW )=63.257 E(CDIH)=96.253 | | E(NOE )=432.599 E(PLAN)=45.121 | ------------------------------------------------------------------------------- NBONDS: found 11008 intra-atom interactions NBONDS: found 11037 intra-atom interactions NBONDS: found 11046 intra-atom interactions NBONDS: found 11032 intra-atom interactions NBONDS: found 11059 intra-atom interactions NBONDS: found 11042 intra-atom interactions NBONDS: found 11025 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=12131.787 E(kin)=5878.293 temperature=2912.941 | | Etotal =6253.495 grad(E)=216.793 E(BOND)=2110.784 E(ANGL)=2830.108 | | E(DIHE)=0.000 E(IMPR)=785.252 E(VDW )=63.410 E(CDIH)=126.246 | | E(NOE )=316.642 E(PLAN)=21.053 | ------------------------------------------------------------------------------- NBONDS: found 10943 intra-atom interactions NBONDS: found 10955 intra-atom interactions NBONDS: found 11017 intra-atom interactions NBONDS: found 11003 intra-atom interactions NBONDS: found 10973 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=12213.223 E(kin)=5875.796 temperature=2911.703 | | Etotal =6337.428 grad(E)=219.392 E(BOND)=2122.576 E(ANGL)=2749.991 | | E(DIHE)=0.000 E(IMPR)=812.622 E(VDW )=60.660 E(CDIH)=118.903 | | E(NOE )=443.888 E(PLAN)=28.788 | ------------------------------------------------------------------------------- NBONDS: found 10940 intra-atom interactions NBONDS: found 10880 intra-atom interactions NBONDS: found 10870 intra-atom interactions NBONDS: found 10775 intra-atom interactions NBONDS: found 10789 intra-atom interactions NBONDS: found 10775 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=12187.302 E(kin)=6090.082 temperature=3017.891 | | Etotal =6097.221 grad(E)=211.218 E(BOND)=2188.575 E(ANGL)=2606.466 | | E(DIHE)=0.000 E(IMPR)=711.204 E(VDW )=56.340 E(CDIH)=125.241 | | E(NOE )=379.900 E(PLAN)=29.494 | ------------------------------------------------------------------------------- NBONDS: found 10704 intra-atom interactions NBONDS: found 10730 intra-atom interactions NBONDS: found 10722 intra-atom interactions CENMAS: Information about center of free masses position [A] : -0.00001 -0.00002 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 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 18:54:12 created by user: X-PLOR>ATOM 1 P GUA 1 12.685 5.324 7.110 1.00 0.00 A X-PLOR>ATOM 2 O1P GUA 1 11.541 3.253 9.117 1.00 0.00 A X-PLOR>ATOM 3 O2P GUA 1 13.777 4.838 8.599 1.00 0.00 A X-PLOR>ATOM 4 O5' GUA 1 10.877 3.975 8.170 1.00 0.00 A X-PLOR>ATOM 5 H5T GUA 1 12.819 4.167 9.125 1.00 0.00 A X-PLOR>ATOM 6 O5T GUA 1 13.300 1.096 8.622 1.00 0.00 A X-PLOR>ATOM 7 C5' GUA 1 11.634 1.961 7.298 1.00 0.00 A X-PLOR>ATOM 8 H5' GUA 1 9.031 1.893 8.986 1.00 0.00 A X-PLOR>ATOM 9 H5'' GUA 1 10.320 3.890 7.817 1.00 0.00 A X-PLOR>ATOM 10 C4' GUA 1 11.672 2.345 6.511 1.00 0.00 A X-PLOR>ATOM 11 H4' GUA 1 11.851 3.974 6.483 1.00 0.00 A X-PLOR>ATOM 12 O4' GUA 1 11.441 3.159 5.794 1.00 0.00 A X-PLOR>ATOM 13 C1' GUA 1 11.084 3.674 5.439 1.00 0.00 A X-PLOR>ATOM 14 H1' GUA 1 11.175 2.224 5.551 1.00 0.00 A X-PLOR>ATOM 15 N9 GUA 1 12.895 3.865 3.389 1.00 0.00 A X-PLOR>ATOM 16 C4 GUA 1 12.330 3.631 3.567 1.00 0.00 A X-PLOR>ATOM 17 N3 GUA 1 11.855 1.867 4.336 1.00 0.00 A X-PLOR>ATOM 18 C2 GUA 1 12.277 3.636 1.947 1.00 0.00 A X-PLOR>ATOM 19 N2 GUA 1 11.505 2.672 2.504 1.00 0.00 A X-PLOR>ATOM 20 H21 GUA 1 10.337 1.209 4.558 1.00 0.00 A X-PLOR>ATOM 21 H22 GUA 1 10.072 1.504 2.789 1.00 0.00 A X-PLOR>ATOM 22 N1 GUA 1 11.550 2.400 1.231 1.00 0.00 A X-PLOR>ATOM 23 H1 GUA 1 10.168 4.377 1.328 1.00 0.00 A X-PLOR>ATOM 24 C6 GUA 1 12.190 3.843 1.531 1.00 0.00 A X-PLOR>ATOM 25 O6 GUA 1 11.194 3.110 0.822 1.00 0.00 A X-PLOR>ATOM 26 C5 GUA 1 11.315 4.536 2.770 1.00 0.00 A X-PLOR>ATOM 27 N7 GUA 1 11.451 0.921 5.741 1.00 0.00 A X-PLOR>ATOM 28 C8 GUA 1 11.877 5.347 2.363 1.00 0.00 A X-PLOR>ATOM 29 H8 GUA 1 10.146 4.772 4.231 1.00 0.00 A X-PLOR>ATOM 30 C2' GUA 1 8.856 3.226 5.956 1.00 0.00 A X-PLOR>ATOM 31 H2' GUA 1 9.862 4.411 4.070 1.00 0.00 A X-PLOR>ATOM 32 O2' GUA 1 10.543 3.370 5.410 1.00 0.00 A X-PLOR>ATOM 33 HO2' GUA 1 11.567 1.915 5.443 1.00 0.00 A X-PLOR>ATOM 34 C3' GUA 1 11.075 3.214 6.450 1.00 0.00 A X-PLOR>ATOM 35 H3' GUA 1 10.859 1.679 6.253 1.00 0.00 A X-PLOR>ATOM 36 O3' GUA 1 10.001 2.488 7.378 1.00 0.00 A X-PLOR>ATOM 37 P GUA 2 10.304 0.286 8.251 1.00 0.00 A X-PLOR>ATOM 38 O1P GUA 2 11.860 -1.106 7.777 1.00 0.00 A X-PLOR>ATOM 39 O2P GUA 2 12.059 -0.279 7.558 1.00 0.00 A X-PLOR>ATOM 40 O5' GUA 2 9.899 -0.183 6.983 1.00 0.00 A X-PLOR>ATOM 41 C5' GUA 2 8.622 0.854 7.009 1.00 0.00 A X-PLOR>ATOM 42 H5' GUA 2 10.357 2.171 5.456 1.00 0.00 A X-PLOR>ATOM 43 H5'' GUA 2 8.073 1.967 6.551 1.00 0.00 A X-PLOR>ATOM 44 C4' GUA 2 10.095 1.071 5.990 1.00 0.00 A X-PLOR>ATOM 45 H4' GUA 2 8.677 0.095 6.556 1.00 0.00 A X-PLOR>ATOM 46 O4' GUA 2 9.639 0.762 5.338 1.00 0.00 A X-PLOR>ATOM 47 C1' GUA 2 9.788 0.552 4.968 1.00 0.00 A X-PLOR>ATOM 48 H1' GUA 2 10.510 -0.255 3.596 1.00 0.00 A X-PLOR>ATOM 49 N9 GUA 2 9.230 1.682 4.148 1.00 0.00 A X-PLOR>ATOM 50 C4 GUA 2 9.448 2.809 3.577 1.00 0.00 A X-PLOR>ATOM 51 N3 GUA 2 9.607 0.881 2.844 1.00 0.00 A X-PLOR>ATOM 52 C2 GUA 2 10.174 2.422 2.358 1.00 0.00 A X-PLOR>ATOM 53 N2 GUA 2 9.852 0.016 1.997 1.00 0.00 A X-PLOR>ATOM 54 H21 GUA 2 9.571 -1.037 1.896 1.00 0.00 A X-PLOR>ATOM 55 H22 GUA 2 8.924 1.146 1.071 1.00 0.00 A X-PLOR>ATOM 56 N1 GUA 2 9.845 1.876 0.938 1.00 0.00 A X-PLOR>ATOM 57 H1 GUA 2 9.091 2.091 0.057 1.00 0.00 A X-PLOR>ATOM 58 C6 GUA 2 9.897 2.525 1.798 1.00 0.00 A X-PLOR>ATOM 59 O6 GUA 2 9.219 3.943 1.226 1.00 0.00 A X-PLOR>ATOM 60 C5 GUA 2 9.493 2.025 3.672 1.00 0.00 A X-PLOR>ATOM 61 N7 GUA 2 9.953 1.757 3.775 1.00 0.00 A X-PLOR>ATOM 62 C8 GUA 2 9.728 3.483 4.869 1.00 0.00 A X-PLOR>ATOM 63 H8 GUA 2 8.294 2.151 4.411 1.00 0.00 A X-PLOR>ATOM 64 C2' GUA 2 8.878 -0.404 5.321 1.00 0.00 A X-PLOR>ATOM 65 H2' GUA 2 8.540 -0.922 4.262 1.00 0.00 A X-PLOR>ATOM 66 O2' GUA 2 9.684 -1.498 4.744 1.00 0.00 A X-PLOR>ATOM 67 HO2' GUA 2 8.623 -0.025 5.485 1.00 0.00 A X-PLOR>ATOM 68 C3' GUA 2 9.477 0.513 5.396 1.00 0.00 A X-PLOR>ATOM 69 H3' GUA 2 7.306 1.372 5.129 1.00 0.00 A X-PLOR>ATOM 70 O3' GUA 2 8.211 0.229 6.324 1.00 0.00 A X-PLOR>ATOM 71 P CYT 3 9.431 -2.079 6.206 1.00 0.00 A X-PLOR>ATOM 72 O1P CYT 3 9.375 -2.168 7.676 1.00 0.00 A X-PLOR>ATOM 73 O2P CYT 3 8.109 -0.740 8.325 1.00 0.00 A X-PLOR>ATOM 74 O5' CYT 3 7.636 -2.865 6.363 1.00 0.00 A X-PLOR>ATOM 75 C5' CYT 3 9.350 -3.686 4.867 1.00 0.00 A X-PLOR>ATOM 76 H5' CYT 3 9.181 -2.439 4.644 1.00 0.00 A X-PLOR>ATOM 77 H5'' CYT 3 7.816 -1.785 6.161 1.00 0.00 A X-PLOR>ATOM 78 C4' CYT 3 8.964 -3.597 4.034 1.00 0.00 A X-PLOR>ATOM 79 H4' CYT 3 7.432 -3.179 5.284 1.00 0.00 A X-PLOR>ATOM 80 O4' CYT 3 8.416 -3.379 3.164 1.00 0.00 A X-PLOR>ATOM 81 C1' CYT 3 8.108 -3.396 3.484 1.00 0.00 A X-PLOR>ATOM 82 H1' CYT 3 7.925 -2.599 3.250 1.00 0.00 A X-PLOR>ATOM 83 N1 CYT 3 6.902 -0.507 4.515 1.00 0.00 A X-PLOR>ATOM 84 C6 CYT 3 8.304 -1.478 3.755 1.00 0.00 A X-PLOR>ATOM 85 H6 CYT 3 7.401 -0.334 4.296 1.00 0.00 A X-PLOR>ATOM 86 C2 CYT 3 9.118 -1.550 2.175 1.00 0.00 A X-PLOR>ATOM 87 O2 CYT 3 7.652 -0.605 2.102 1.00 0.00 A X-PLOR>ATOM 88 N3 CYT 3 7.183 2.334 2.298 1.00 0.00 A X-PLOR>ATOM 89 C4 CYT 3 7.273 3.525 1.523 1.00 0.00 A X-PLOR>ATOM 90 N4 CYT 3 6.874 1.942 0.788 1.00 0.00 A X-PLOR>ATOM 91 H41 CYT 3 5.928 1.962 1.948 1.00 0.00 A X-PLOR>ATOM 92 H42 CYT 3 6.193 1.129 1.280 1.00 0.00 A X-PLOR>ATOM 93 C5 CYT 3 7.204 0.871 3.917 1.00 0.00 A X-PLOR>ATOM 94 H5 CYT 3 6.175 0.919 3.710 1.00 0.00 A X-PLOR>ATOM 95 C2' CYT 3 7.391 -2.986 4.101 1.00 0.00 A X-PLOR>ATOM 96 H2' CYT 3 6.016 -2.651 2.426 1.00 0.00 A X-PLOR>ATOM 97 O2' CYT 3 7.213 -3.462 3.601 1.00 0.00 A X-PLOR>ATOM 98 HO2' CYT 3 6.937 -3.025 3.120 1.00 0.00 A X-PLOR>ATOM 99 C3' CYT 3 6.227 -2.409 5.150 1.00 0.00 A X-PLOR>ATOM 100 H3' CYT 3 6.509 -2.360 4.210 1.00 0.00 A X-PLOR>ATOM 101 O3' CYT 3 6.367 -3.092 4.918 1.00 0.00 A X-PLOR>ATOM 102 P ADE 4 6.005 -4.014 5.841 1.00 0.00 A X-PLOR>ATOM 103 O1P ADE 4 6.365 -4.237 6.607 1.00 0.00 A X-PLOR>ATOM 104 O2P ADE 4 7.345 -5.742 4.789 1.00 0.00 A X-PLOR>ATOM 105 O5' ADE 4 5.930 -3.891 4.543 1.00 0.00 A X-PLOR>ATOM 106 C5' ADE 4 5.927 -4.012 3.499 1.00 0.00 A X-PLOR>ATOM 107 H5' ADE 4 6.427 -4.264 3.547 1.00 0.00 A X-PLOR>ATOM 108 H5'' ADE 4 5.187 -4.134 4.920 1.00 0.00 A X-PLOR>ATOM 109 C4' ADE 4 6.097 -5.710 2.213 1.00 0.00 A X-PLOR>ATOM 110 H4' ADE 4 5.317 -4.467 2.642 1.00 0.00 A X-PLOR>ATOM 111 O4' ADE 4 5.232 -3.599 2.179 1.00 0.00 A X-PLOR>ATOM 112 C1' ADE 4 4.869 -4.131 2.551 1.00 0.00 A X-PLOR>ATOM 113 H1' ADE 4 5.910 -3.443 0.867 1.00 0.00 A X-PLOR>ATOM 114 N9 ADE 4 5.397 -3.045 1.151 1.00 0.00 A X-PLOR>ATOM 115 C4 ADE 4 4.674 -1.984 2.290 1.00 0.00 A X-PLOR>ATOM 116 N3 ADE 4 5.219 -3.228 -0.235 1.00 0.00 A X-PLOR>ATOM 117 C2 ADE 4 4.862 -2.560 -0.687 1.00 0.00 A X-PLOR>ATOM 118 H2 ADE 4 3.424 -1.543 0.429 1.00 0.00 A X-PLOR>ATOM 119 N1 ADE 4 4.935 -0.290 0.005 1.00 0.00 A X-PLOR>ATOM 120 C6 ADE 4 5.051 1.237 1.589 1.00 0.00 A X-PLOR>ATOM 121 N6 ADE 4 4.481 0.905 1.082 1.00 0.00 A X-PLOR>ATOM 122 H61 ADE 4 3.948 0.968 1.414 1.00 0.00 A X-PLOR>ATOM 123 H62 ADE 4 3.855 1.480 1.173 1.00 0.00 A X-PLOR>ATOM 124 C5 ADE 4 5.429 1.740 0.775 1.00 0.00 A X-PLOR>ATOM 125 N7 ADE 4 5.031 0.138 2.714 1.00 0.00 A X-PLOR>ATOM 126 C8 ADE 4 5.992 -2.481 2.622 1.00 0.00 A X-PLOR>ATOM 127 H8 ADE 4 5.454 -1.929 2.470 1.00 0.00 A X-PLOR>ATOM 128 C2' ADE 4 4.231 -4.845 1.989 1.00 0.00 A X-PLOR>ATOM 129 H2' ADE 4 3.862 -3.822 1.265 1.00 0.00 A X-PLOR>ATOM 130 O2' ADE 4 4.900 -4.719 1.550 1.00 0.00 A X-PLOR>ATOM 131 HO2' ADE 4 4.404 -3.781 2.376 1.00 0.00 A X-PLOR>ATOM 132 C3' ADE 4 5.446 -5.249 3.025 1.00 0.00 A X-PLOR>ATOM 133 H3' ADE 4 4.403 -4.320 1.884 1.00 0.00 A X-PLOR>ATOM 134 O3' ADE 4 5.370 -5.611 2.591 1.00 0.00 A X-PLOR>ATOM 135 P GUA 5 4.645 -6.532 3.768 1.00 0.00 A X-PLOR>ATOM 136 O1P GUA 5 4.133 -6.212 4.589 1.00 0.00 A X-PLOR>ATOM 137 O2P GUA 5 4.916 -7.557 1.953 1.00 0.00 A X-PLOR>ATOM 138 O5' GUA 5 3.279 -6.268 2.337 1.00 0.00 A X-PLOR>ATOM 139 C5' GUA 5 3.145 -5.434 2.485 1.00 0.00 A X-PLOR>ATOM 140 H5' GUA 5 3.166 -4.089 3.542 1.00 0.00 A X-PLOR>ATOM 141 H5'' GUA 5 3.226 -6.190 0.404 1.00 0.00 A X-PLOR>ATOM 142 C4' GUA 5 2.781 -6.106 0.963 1.00 0.00 A X-PLOR>ATOM 143 H4' GUA 5 2.209 -5.777 2.042 1.00 0.00 A X-PLOR>ATOM 144 O4' GUA 5 2.651 -4.657 0.827 1.00 0.00 A X-PLOR>ATOM 145 C1' GUA 5 1.942 -5.051 0.237 1.00 0.00 A X-PLOR>ATOM 146 H1' GUA 5 2.076 -4.157 0.778 1.00 0.00 A X-PLOR>ATOM 147 N9 GUA 5 2.052 -3.876 0.386 1.00 0.00 A X-PLOR>ATOM 148 C4 GUA 5 1.950 -3.368 0.785 1.00 0.00 A X-PLOR>ATOM 149 N3 GUA 5 2.531 -3.124 -1.625 1.00 0.00 A X-PLOR>ATOM 150 C2 GUA 5 1.493 -1.227 -0.468 1.00 0.00 A X-PLOR>ATOM 151 N2 GUA 5 1.596 -2.813 -2.076 1.00 0.00 A X-PLOR>ATOM 152 H21 GUA 5 2.013 -2.703 -1.944 1.00 0.00 A X-PLOR>ATOM 153 H22 GUA 5 1.931 -1.953 -2.180 1.00 0.00 A X-PLOR>ATOM 154 N1 GUA 5 2.417 0.450 0.037 1.00 0.00 A X-PLOR>ATOM 155 H1 GUA 5 2.416 -0.340 -0.909 1.00 0.00 A X-PLOR>ATOM 156 C6 GUA 5 3.322 -1.819 -1.829 1.00 0.00 A X-PLOR>ATOM 157 O6 GUA 5 2.171 0.790 -0.173 1.00 0.00 A X-PLOR>ATOM 158 C5 GUA 5 2.464 -2.568 1.415 1.00 0.00 A X-PLOR>ATOM 159 N7 GUA 5 2.778 -2.870 0.482 1.00 0.00 A X-PLOR>ATOM 160 C8 GUA 5 2.846 -2.704 2.918 1.00 0.00 A X-PLOR>ATOM 161 H8 GUA 5 3.051 -2.633 1.564 1.00 0.00 A X-PLOR>ATOM 162 C2' GUA 5 1.658 -4.856 0.930 1.00 0.00 A X-PLOR>ATOM 163 H2' GUA 5 1.422 -4.177 0.494 1.00 0.00 A X-PLOR>ATOM 164 O2' GUA 5 1.564 -5.467 -1.486 1.00 0.00 A X-PLOR>ATOM 165 HO2' GUA 5 1.896 -5.298 -0.296 1.00 0.00 A X-PLOR>ATOM 166 C3' GUA 5 1.962 -5.802 1.451 1.00 0.00 A X-PLOR>ATOM 167 H3' GUA 5 1.664 -4.660 1.676 1.00 0.00 A X-PLOR>ATOM 168 O3' GUA 5 1.796 -5.693 1.549 1.00 0.00 A X-PLOR>ATOM 169 P GUA 6 1.978 -7.012 0.766 1.00 0.00 A X-PLOR>ATOM 170 O1P GUA 6 1.675 -8.564 0.544 1.00 0.00 A X-PLOR>ATOM 171 O2P GUA 6 1.728 -8.134 -0.225 1.00 0.00 A X-PLOR>ATOM 172 O5' GUA 6 1.457 -6.394 -1.130 1.00 0.00 A X-PLOR>ATOM 173 C5' GUA 6 0.333 -6.461 -1.472 1.00 0.00 A X-PLOR>ATOM 174 H5' GUA 6 0.169 -5.528 1.557 1.00 0.00 A X-PLOR>ATOM 175 H5'' GUA 6 0.382 -6.650 0.229 1.00 0.00 A X-PLOR>ATOM 176 C4' GUA 6 0.075 -5.976 -2.510 1.00 0.00 A X-PLOR>ATOM 177 H4' GUA 6 0.537 -6.408 -1.465 1.00 0.00 A X-PLOR>ATOM 178 O4' GUA 6 -0.860 -4.461 -1.323 1.00 0.00 A X-PLOR>ATOM 179 C1' GUA 6 -0.435 -4.885 -2.409 1.00 0.00 A X-PLOR>ATOM 180 H1' GUA 6 0.209 -3.596 -1.484 1.00 0.00 A X-PLOR>ATOM 181 N9 GUA 6 -0.916 -3.587 -1.099 1.00 0.00 A X-PLOR>ATOM 182 C4 GUA 6 0.147 -3.579 -2.355 1.00 0.00 A X-PLOR>ATOM 183 N3 GUA 6 -0.554 -3.209 -1.146 1.00 0.00 A X-PLOR>ATOM 184 C2 GUA 6 -0.569 -1.022 -0.839 1.00 0.00 A X-PLOR>ATOM 185 N2 GUA 6 -1.177 -1.070 -2.911 1.00 0.00 A X-PLOR>ATOM 186 H21 GUA 6 -0.749 -1.695 -3.347 1.00 0.00 A X-PLOR>ATOM 187 H22 GUA 6 -0.405 -0.576 -3.215 1.00 0.00 A X-PLOR>ATOM 188 N1 GUA 6 0.112 -0.261 -0.791 1.00 0.00 A X-PLOR>ATOM 189 H1 GUA 6 -0.268 -0.163 -0.595 1.00 0.00 A X-PLOR>ATOM 190 C6 GUA 6 -0.287 -0.567 0.338 1.00 0.00 A X-PLOR>ATOM 191 O6 GUA 6 -0.339 0.534 1.289 1.00 0.00 A X-PLOR>ATOM 192 C5 GUA 6 -0.376 -2.009 1.823 1.00 0.00 A X-PLOR>ATOM 193 N7 GUA 6 -0.468 -3.321 -0.621 1.00 0.00 A X-PLOR>ATOM 194 C8 GUA 6 -0.085 -4.646 -0.684 1.00 0.00 A X-PLOR>ATOM 195 H8 GUA 6 0.311 -3.699 -0.109 1.00 0.00 A X-PLOR>ATOM 196 C2' GUA 6 -0.770 -4.962 -1.768 1.00 0.00 A X-PLOR>ATOM 197 H2' GUA 6 -1.423 -3.800 -0.735 1.00 0.00 A X-PLOR>ATOM 198 O2' GUA 6 -0.951 -5.167 -2.733 1.00 0.00 A X-PLOR>ATOM 199 HO2' GUA 6 -0.848 -5.471 -2.807 1.00 0.00 A X-PLOR>ATOM 200 C3' GUA 6 -0.784 -5.339 -0.490 1.00 0.00 A X-PLOR>ATOM 201 H3' GUA 6 -0.956 -4.816 0.458 1.00 0.00 A X-PLOR>ATOM 202 O3' GUA 6 -0.822 -5.991 -1.433 1.00 0.00 A X-PLOR>ATOM 203 P GUA 7 -0.989 -6.845 -2.683 1.00 0.00 A X-PLOR>ATOM 204 O1P GUA 7 -1.906 -8.036 -0.887 1.00 0.00 A X-PLOR>ATOM 205 O2P GUA 7 -2.383 -7.138 -5.034 1.00 0.00 A X-PLOR>ATOM 206 O5' GUA 7 -2.156 -6.504 -2.009 1.00 0.00 A X-PLOR>ATOM 207 C5' GUA 7 -2.442 -5.109 -2.458 1.00 0.00 A X-PLOR>ATOM 208 H5' GUA 7 -2.592 -5.282 -1.239 1.00 0.00 A X-PLOR>ATOM 209 H5'' GUA 7 -2.963 -5.701 -2.368 1.00 0.00 A X-PLOR>ATOM 210 C4' GUA 7 -3.821 -5.041 -2.871 1.00 0.00 A X-PLOR>ATOM 211 H4' GUA 7 -2.659 -4.685 -4.672 1.00 0.00 A X-PLOR>ATOM 212 O4' GUA 7 -3.162 -4.243 -4.033 1.00 0.00 A X-PLOR>ATOM 213 C1' GUA 7 -3.006 -3.253 -3.680 1.00 0.00 A X-PLOR>ATOM 214 H1' GUA 7 -2.507 -2.690 -3.663 1.00 0.00 A X-PLOR>ATOM 215 N9 GUA 7 -2.567 -3.262 -3.250 1.00 0.00 A X-PLOR>ATOM 216 C4 GUA 7 -2.484 -2.172 -3.672 1.00 0.00 A X-PLOR>ATOM 217 N3 GUA 7 -2.557 -0.720 -0.817 1.00 0.00 A X-PLOR>ATOM 218 C2 GUA 7 -2.222 0.511 -3.808 1.00 0.00 A X-PLOR>ATOM 219 N2 GUA 7 -3.153 0.565 -3.023 1.00 0.00 A X-PLOR>ATOM 220 H21 GUA 7 -2.649 -0.385 -3.811 1.00 0.00 A X-PLOR>ATOM 221 H22 GUA 7 -2.303 1.233 -3.102 1.00 0.00 A X-PLOR>ATOM 222 N1 GUA 7 -2.572 0.437 -2.539 1.00 0.00 A X-PLOR>ATOM 223 H1 GUA 7 -2.038 0.956 -2.012 1.00 0.00 A X-PLOR>ATOM 224 C6 GUA 7 -2.882 -0.336 -4.092 1.00 0.00 A X-PLOR>ATOM 225 O6 GUA 7 -3.828 0.390 -2.443 1.00 0.00 A X-PLOR>ATOM 226 C5 GUA 7 -4.056 -1.525 -1.900 1.00 0.00 A X-PLOR>ATOM 227 N7 GUA 7 -2.480 -3.111 -3.831 1.00 0.00 A X-PLOR>ATOM 228 C8 GUA 7 -3.026 -2.926 -3.058 1.00 0.00 A X-PLOR>ATOM 229 H8 GUA 7 -2.567 -2.767 -1.476 1.00 0.00 A X-PLOR>ATOM 230 C2' GUA 7 -3.414 -3.304 -4.055 1.00 0.00 A X-PLOR>ATOM 231 H2' GUA 7 -3.688 -3.952 -2.684 1.00 0.00 A X-PLOR>ATOM 232 O2' GUA 7 -4.499 -3.713 -4.883 1.00 0.00 A X-PLOR>ATOM 233 HO2' GUA 7 -3.434 -3.494 -4.811 1.00 0.00 A X-PLOR>ATOM 234 C3' GUA 7 -4.179 -4.543 -3.395 1.00 0.00 A X-PLOR>ATOM 235 H3' GUA 7 -3.634 -5.258 -2.060 1.00 0.00 A X-PLOR>ATOM 236 O3' GUA 7 -4.173 -4.326 -2.404 1.00 0.00 A X-PLOR>ATOM 237 P CYT 8 -5.541 -4.562 -4.664 1.00 0.00 A X-PLOR>ATOM 238 O1P CYT 8 -4.414 -6.860 -3.219 1.00 0.00 A X-PLOR>ATOM 239 O2P CYT 8 -5.387 -5.627 -4.374 1.00 0.00 A X-PLOR>ATOM 240 O5' CYT 8 -5.174 -5.187 -1.712 1.00 0.00 A X-PLOR>ATOM 241 C5' CYT 8 -7.002 -4.877 -3.779 1.00 0.00 A X-PLOR>ATOM 242 H5' CYT 8 -6.808 -6.727 -3.320 1.00 0.00 A X-PLOR>ATOM 243 H5'' CYT 8 -7.519 -5.458 -2.654 1.00 0.00 A X-PLOR>ATOM 244 C4' CYT 8 -7.489 -6.526 -2.872 1.00 0.00 A X-PLOR>ATOM 245 H4' CYT 8 -6.890 -5.997 -2.147 1.00 0.00 A X-PLOR>ATOM 246 O4' CYT 8 -7.414 -5.718 -2.994 1.00 0.00 A X-PLOR>ATOM 247 C1' CYT 8 -6.706 -4.615 -1.532 1.00 0.00 A X-PLOR>ATOM 248 H1' CYT 8 -6.756 -4.305 -2.188 1.00 0.00 A X-PLOR>ATOM 249 N1 CYT 8 -5.855 -5.867 -2.016 1.00 0.00 A X-PLOR>ATOM 250 C6 CYT 8 -5.086 -5.040 0.176 1.00 0.00 A X-PLOR>ATOM 251 H6 CYT 8 -5.238 -4.137 -1.486 1.00 0.00 A X-PLOR>ATOM 252 C2 CYT 8 -6.269 -6.350 -1.220 1.00 0.00 A X-PLOR>ATOM 253 O2 CYT 8 -6.191 -4.374 -4.264 1.00 0.00 A X-PLOR>ATOM 254 N3 CYT 8 -5.846 -6.081 -1.806 1.00 0.00 A X-PLOR>ATOM 255 C4 CYT 8 -5.664 -6.630 -2.712 1.00 0.00 A X-PLOR>ATOM 256 N4 CYT 8 -5.826 -6.883 -3.578 1.00 0.00 A X-PLOR>ATOM 257 H41 CYT 8 -4.967 -7.263 -2.090 1.00 0.00 A X-PLOR>ATOM 258 H42 CYT 8 -5.409 -7.337 -0.259 1.00 0.00 A X-PLOR>ATOM 259 C5 CYT 8 -4.637 -5.105 -1.690 1.00 0.00 A X-PLOR>ATOM 260 H5 CYT 8 -4.166 -4.497 0.725 1.00 0.00 A X-PLOR>ATOM 261 C2' CYT 8 -7.463 -5.765 -2.083 1.00 0.00 A X-PLOR>ATOM 262 H2' CYT 8 -7.280 -4.634 0.494 1.00 0.00 A X-PLOR>ATOM 263 O2' CYT 8 -7.490 -5.976 -2.009 1.00 0.00 A X-PLOR>ATOM 264 HO2' CYT 8 -6.842 -6.349 0.378 1.00 0.00 A X-PLOR>ATOM 265 C3' CYT 8 -7.554 -6.254 -1.365 1.00 0.00 A X-PLOR>ATOM 266 H3' CYT 8 -6.515 -4.882 0.275 1.00 0.00 A X-PLOR>ATOM 267 O3' CYT 8 -6.570 -6.085 0.536 1.00 0.00 A X-PLOR>ATOM 268 P URI 9 -8.110 -7.056 0.128 1.00 0.00 A X-PLOR>ATOM 269 O1P URI 9 -9.869 -6.239 -2.560 1.00 0.00 A X-PLOR>ATOM 270 O2P URI 9 -9.369 -7.600 0.726 1.00 0.00 A X-PLOR>ATOM 271 O5' URI 9 -9.343 -5.852 -0.995 1.00 0.00 A X-PLOR>ATOM 272 C5' URI 9 -10.571 -4.981 -1.120 1.00 0.00 A X-PLOR>ATOM 273 H5' URI 9 -10.209 -5.691 1.560 1.00 0.00 A X-PLOR>ATOM 274 H5'' URI 9 -9.907 -6.311 2.221 1.00 0.00 A X-PLOR>ATOM 275 C4' URI 9 -10.971 -5.787 1.217 1.00 0.00 A X-PLOR>ATOM 276 H4' URI 9 -11.484 -4.834 -1.279 1.00 0.00 A X-PLOR>ATOM 277 O4' URI 9 -10.708 -4.928 0.802 1.00 0.00 A X-PLOR>ATOM 278 C1' URI 9 -10.235 -3.874 1.200 1.00 0.00 A X-PLOR>ATOM 279 H1' URI 9 -10.364 -2.657 1.464 1.00 0.00 A X-PLOR>ATOM 280 N1 URI 9 -9.065 -3.966 2.081 1.00 0.00 A X-PLOR>ATOM 281 C6 URI 9 -7.595 -4.637 3.686 1.00 0.00 A X-PLOR>ATOM 282 H6 URI 9 -8.700 -5.216 1.406 1.00 0.00 A X-PLOR>ATOM 283 C2 URI 9 -8.592 -5.576 3.082 1.00 0.00 A X-PLOR>ATOM 284 O2 URI 9 -9.314 -4.842 3.171 1.00 0.00 A X-PLOR>ATOM 285 N3 URI 9 -8.427 -6.394 2.652 1.00 0.00 A X-PLOR>ATOM 286 H3 URI 9 -8.746 -6.029 2.677 1.00 0.00 A X-PLOR>ATOM 287 C4 URI 9 -7.955 -6.071 2.211 1.00 0.00 A X-PLOR>ATOM 288 O4 URI 9 -8.469 -6.579 2.279 1.00 0.00 A X-PLOR>ATOM 289 C5 URI 9 -8.469 -5.305 0.419 1.00 0.00 A X-PLOR>ATOM 290 H5 URI 9 -7.093 -4.189 0.395 1.00 0.00 A X-PLOR>ATOM 291 C2' URI 9 -12.180 -4.565 0.636 1.00 0.00 A X-PLOR>ATOM 292 H2' URI 9 -10.990 -3.587 2.704 1.00 0.00 A X-PLOR>ATOM 293 O2' URI 9 -10.710 -4.886 1.195 1.00 0.00 A X-PLOR>ATOM 294 HO2' URI 9 -10.843 -4.770 2.945 1.00 0.00 A X-PLOR>ATOM 295 C3' URI 9 -11.625 -5.677 1.775 1.00 0.00 A X-PLOR>ATOM 296 H3' URI 9 -12.105 -5.285 -0.213 1.00 0.00 A X-PLOR>ATOM 297 O3' URI 9 -11.804 -5.199 1.239 1.00 0.00 A X-PLOR>ATOM 298 P CYT 10 -11.902 -7.006 1.841 1.00 0.00 A X-PLOR>ATOM 299 O1P CYT 10 -12.782 -7.125 3.829 1.00 0.00 A X-PLOR>ATOM 300 O2P CYT 10 -13.388 -7.273 0.668 1.00 0.00 A X-PLOR>ATOM 301 O5' CYT 10 -12.778 -3.872 -1.085 1.00 0.00 A X-PLOR>ATOM 302 C5' CYT 10 -15.352 -2.862 -0.622 1.00 0.00 A X-PLOR>ATOM 303 H5' CYT 10 -14.787 -5.180 0.281 1.00 0.00 A X-PLOR>ATOM 304 H5'' CYT 10 -15.033 -4.728 0.984 1.00 0.00 A X-PLOR>ATOM 305 C4' CYT 10 -15.669 -3.040 0.168 1.00 0.00 A X-PLOR>ATOM 306 H4' CYT 10 -14.669 -2.225 1.037 1.00 0.00 A X-PLOR>ATOM 307 O4' CYT 10 -13.776 -2.423 -1.598 1.00 0.00 A X-PLOR>ATOM 308 C1' CYT 10 -14.447 -3.100 -1.896 1.00 0.00 A X-PLOR>ATOM 309 H1' CYT 10 -13.038 -2.526 3.941 1.00 0.00 A X-PLOR>ATOM 310 N1 CYT 10 -15.473 -3.557 3.002 1.00 0.00 A X-PLOR>ATOM 311 C6 CYT 10 -14.432 -3.885 1.783 1.00 0.00 A X-PLOR>ATOM 312 H6 CYT 10 -14.269 -2.675 0.416 1.00 0.00 A X-PLOR>ATOM 313 C2 CYT 10 -15.110 -5.143 4.842 1.00 0.00 A X-PLOR>ATOM 314 O2 CYT 10 -14.236 -4.320 4.898 1.00 0.00 A X-PLOR>ATOM 315 N3 CYT 10 -16.848 -3.723 -0.111 1.00 0.00 A X-PLOR>ATOM 316 C4 CYT 10 -15.293 -4.803 5.428 1.00 0.00 A X-PLOR>ATOM 317 N4 CYT 10 -14.697 -4.215 4.462 1.00 0.00 A X-PLOR>ATOM 318 H41 CYT 10 -15.369 -5.147 2.921 1.00 0.00 A X-PLOR>ATOM 319 H42 CYT 10 -15.628 -6.063 -1.753 1.00 0.00 A X-PLOR>ATOM 320 C5 CYT 10 -15.574 -3.532 2.067 1.00 0.00 A X-PLOR>ATOM 321 H5 CYT 10 -15.893 -4.344 1.326 1.00 0.00 A X-PLOR>ATOM 322 C2' CYT 10 -14.050 -2.956 1.746 1.00 0.00 A X-PLOR>ATOM 323 H2' CYT 10 -12.640 -1.581 3.992 1.00 0.00 A X-PLOR>ATOM 324 O2' CYT 10 -13.729 -2.329 -0.507 1.00 0.00 A X-PLOR>ATOM 325 HO2' CYT 10 -13.995 -3.511 0.679 1.00 0.00 A X-PLOR>ATOM 326 C3' CYT 10 -13.512 -3.235 3.246 1.00 0.00 A X-PLOR>ATOM 327 H3' CYT 10 -14.331 -0.526 0.518 1.00 0.00 A X-PLOR>ATOM 328 O3' CYT 10 -15.533 -1.809 0.570 1.00 0.00 A X-PLOR>ATOM 329 P ADE 11 -15.667 -2.048 3.444 1.00 0.00 A X-PLOR>ATOM 330 O1P ADE 11 -15.851 -2.623 0.071 1.00 0.00 A X-PLOR>ATOM 331 O2P ADE 11 -14.142 -2.811 6.013 1.00 0.00 A X-PLOR>ATOM 332 O5' ADE 11 -14.976 -1.728 4.583 1.00 0.00 A X-PLOR>ATOM 333 C5' ADE 11 -15.218 0.320 5.487 1.00 0.00 A X-PLOR>ATOM 334 H5' ADE 11 -15.907 0.875 0.303 1.00 0.00 A X-PLOR>ATOM 335 H5'' ADE 11 -15.052 1.160 3.677 1.00 0.00 A X-PLOR>ATOM 336 C4' ADE 11 -15.219 1.061 0.854 1.00 0.00 A X-PLOR>ATOM 337 H4' ADE 11 -13.839 0.848 4.670 1.00 0.00 A X-PLOR>ATOM 338 O4' ADE 11 -13.051 0.365 4.534 1.00 0.00 A X-PLOR>ATOM 339 C1' ADE 11 -14.856 0.090 0.458 1.00 0.00 A X-PLOR>ATOM 340 H1' ADE 11 -13.015 0.932 1.522 1.00 0.00 A X-PLOR>ATOM 341 N9 ADE 11 -13.435 -1.316 2.463 1.00 0.00 A X-PLOR>ATOM 342 C4 ADE 11 -13.565 -0.555 2.824 1.00 0.00 A X-PLOR>ATOM 343 N3 ADE 11 -13.763 -0.021 4.120 1.00 0.00 A X-PLOR>ATOM 344 C2 ADE 11 -15.027 0.980 1.988 1.00 0.00 A X-PLOR>ATOM 345 H2 ADE 11 -14.105 1.923 -1.087 1.00 0.00 A X-PLOR>ATOM 346 N1 ADE 11 -15.029 0.423 2.180 1.00 0.00 A X-PLOR>ATOM 347 C6 ADE 11 -15.380 -0.671 -0.688 1.00 0.00 A X-PLOR>ATOM 348 N6 ADE 11 -13.678 -0.902 7.126 1.00 0.00 A X-PLOR>ATOM 349 H61 ADE 11 -13.570 -1.889 5.866 1.00 0.00 A X-PLOR>ATOM 350 H62 ADE 11 -15.156 -0.787 -1.177 1.00 0.00 A X-PLOR>ATOM 351 C5 ADE 11 -14.039 -1.455 4.481 1.00 0.00 A X-PLOR>ATOM 352 N7 ADE 11 -12.910 -1.423 2.947 1.00 0.00 A X-PLOR>ATOM 353 C8 ADE 11 -10.968 -1.281 4.282 1.00 0.00 A X-PLOR>ATOM 354 H8 ADE 11 -12.281 -1.283 3.288 1.00 0.00 A X-PLOR>ATOM 355 C2' ADE 11 -14.954 1.539 0.609 1.00 0.00 A X-PLOR>ATOM 356 H2' ADE 11 -13.461 1.256 1.095 1.00 0.00 A X-PLOR>ATOM 357 O2' ADE 11 -13.083 1.544 3.869 1.00 0.00 A X-PLOR>ATOM 358 HO2' ADE 11 -14.144 2.421 1.738 1.00 0.00 A X-PLOR>ATOM 359 C3' ADE 11 -14.328 0.116 3.014 1.00 0.00 A X-PLOR>ATOM 360 H3' ADE 11 -13.162 1.042 2.907 1.00 0.00 A X-PLOR>ATOM 361 O3' ADE 11 -13.641 1.247 2.631 1.00 0.00 A X-PLOR>ATOM 362 P URI 12 -12.451 2.320 4.729 1.00 0.00 A X-PLOR>ATOM 363 O1P URI 12 -14.366 3.032 4.005 1.00 0.00 A X-PLOR>ATOM 364 O2P URI 12 -13.480 3.205 4.080 1.00 0.00 A X-PLOR>ATOM 365 O5' URI 12 -12.335 2.867 2.211 1.00 0.00 A X-PLOR>ATOM 366 C5' URI 12 -10.507 4.093 5.711 1.00 0.00 A X-PLOR>ATOM 367 H5' URI 12 -12.933 5.187 0.595 1.00 0.00 A X-PLOR>ATOM 368 H5'' URI 12 -11.753 4.949 4.127 1.00 0.00 A X-PLOR>ATOM 369 C4' URI 12 -11.110 4.577 4.005 1.00 0.00 A X-PLOR>ATOM 370 H4' URI 12 -8.961 4.357 5.029 1.00 0.00 A X-PLOR>ATOM 371 O4' URI 12 -11.895 4.736 3.932 1.00 0.00 A X-PLOR>ATOM 372 C1' URI 12 -11.905 4.898 0.861 1.00 0.00 A X-PLOR>ATOM 373 H1' URI 12 -10.469 4.006 4.298 1.00 0.00 A X-PLOR>ATOM 374 N1 URI 12 -12.741 3.662 1.357 1.00 0.00 A X-PLOR>ATOM 375 C6 URI 12 -11.003 3.432 4.335 1.00 0.00 A X-PLOR>ATOM 376 H6 URI 12 -11.962 2.663 3.473 1.00 0.00 A X-PLOR>ATOM 377 C2 URI 12 -13.338 4.643 2.537 1.00 0.00 A X-PLOR>ATOM 378 O2 URI 12 -11.791 3.219 5.624 1.00 0.00 A X-PLOR>ATOM 379 N3 URI 12 -14.153 5.649 0.575 1.00 0.00 A X-PLOR>ATOM 380 H3 URI 12 -15.079 4.572 -0.430 1.00 0.00 A X-PLOR>ATOM 381 C4 URI 12 -13.627 4.685 3.861 1.00 0.00 A X-PLOR>ATOM 382 O4 URI 12 -12.320 3.795 6.394 1.00 0.00 A X-PLOR>ATOM 383 C5 URI 12 -12.332 3.915 4.470 1.00 0.00 A X-PLOR>ATOM 384 H5 URI 12 -13.653 4.315 0.359 1.00 0.00 A X-PLOR>ATOM 385 C2' URI 12 -11.617 5.346 2.307 1.00 0.00 A X-PLOR>ATOM 386 H2' URI 12 -9.110 3.621 4.658 1.00 0.00 A X-PLOR>ATOM 387 O2' URI 12 -11.459 5.366 3.247 1.00 0.00 A X-PLOR>ATOM 388 HO2' URI 12 -11.530 5.259 -0.129 1.00 0.00 A X-PLOR>ATOM 389 C3' URI 12 -11.059 5.434 2.154 1.00 0.00 A X-PLOR>ATOM 390 H3' URI 12 -9.838 4.407 2.260 1.00 0.00 A X-PLOR>ATOM 391 O3' URI 12 -10.501 5.162 1.425 1.00 0.00 A X-PLOR>ATOM 392 P ADE 13 -9.505 6.808 3.113 1.00 0.00 A X-PLOR>ATOM 393 O1P ADE 13 -10.701 6.591 1.140 1.00 0.00 A X-PLOR>ATOM 394 O2P ADE 13 -9.538 6.673 2.987 1.00 0.00 A X-PLOR>ATOM 395 O5' ADE 13 -7.903 5.236 4.017 1.00 0.00 A X-PLOR>ATOM 396 C5' ADE 13 -7.663 7.176 3.578 1.00 0.00 A X-PLOR>ATOM 397 H5' ADE 13 -7.428 5.572 4.298 1.00 0.00 A X-PLOR>ATOM 398 H5'' ADE 13 -8.003 7.508 3.250 1.00 0.00 A X-PLOR>ATOM 399 C4' ADE 13 -7.074 6.610 2.903 1.00 0.00 A X-PLOR>ATOM 400 H4' ADE 13 -7.180 6.898 2.257 1.00 0.00 A X-PLOR>ATOM 401 O4' ADE 13 -6.983 6.634 3.939 1.00 0.00 A X-PLOR>ATOM 402 C1' ADE 13 -6.583 6.841 2.491 1.00 0.00 A X-PLOR>ATOM 403 H1' ADE 13 -6.798 5.041 3.514 1.00 0.00 A X-PLOR>ATOM 404 N9 ADE 13 -8.395 5.762 1.146 1.00 0.00 A X-PLOR>ATOM 405 C4 ADE 13 -8.811 7.249 1.327 1.00 0.00 A X-PLOR>ATOM 406 N3 ADE 13 -8.286 7.696 -0.009 1.00 0.00 A X-PLOR>ATOM 407 C2 ADE 13 -6.343 8.578 0.842 1.00 0.00 A X-PLOR>ATOM 408 H2 ADE 13 -6.228 7.256 0.754 1.00 0.00 A X-PLOR>ATOM 409 N1 ADE 13 -6.432 7.410 1.896 1.00 0.00 A X-PLOR>ATOM 410 C6 ADE 13 -8.754 7.097 -1.692 1.00 0.00 A X-PLOR>ATOM 411 N6 ADE 13 -7.970 8.743 2.295 1.00 0.00 A X-PLOR>ATOM 412 H61 ADE 13 -10.143 7.105 -2.203 1.00 0.00 A X-PLOR>ATOM 413 H62 ADE 13 -9.818 5.975 -2.991 1.00 0.00 A X-PLOR>ATOM 414 C5 ADE 13 -8.409 7.250 1.885 1.00 0.00 A X-PLOR>ATOM 415 N7 ADE 13 -8.475 5.240 3.546 1.00 0.00 A X-PLOR>ATOM 416 C8 ADE 13 -9.944 6.082 1.478 1.00 0.00 A X-PLOR>ATOM 417 H8 ADE 13 -7.974 4.192 2.011 1.00 0.00 A X-PLOR>ATOM 418 C2' ADE 13 -6.669 6.145 2.295 1.00 0.00 A X-PLOR>ATOM 419 H2' ADE 13 -6.261 5.319 2.421 1.00 0.00 A X-PLOR>ATOM 420 O2' ADE 13 -7.095 7.498 2.369 1.00 0.00 A X-PLOR>ATOM 421 HO2' ADE 13 -6.113 7.292 2.828 1.00 0.00 A X-PLOR>ATOM 422 C3' ADE 13 -6.963 6.130 2.547 1.00 0.00 A X-PLOR>ATOM 423 H3' ADE 13 -6.339 5.088 2.268 1.00 0.00 A X-PLOR>ATOM 424 O3' ADE 13 -6.906 6.526 2.908 1.00 0.00 A X-PLOR>ATOM 425 P ADE 14 -7.139 6.789 1.092 1.00 0.00 A X-PLOR>ATOM 426 O1P ADE 14 -8.017 7.163 -2.747 1.00 0.00 A X-PLOR>ATOM 427 O2P ADE 14 -6.922 8.521 1.130 1.00 0.00 A X-PLOR>ATOM 428 O5' ADE 14 -5.294 7.034 0.011 1.00 0.00 A X-PLOR>ATOM 429 C5' ADE 14 -5.026 8.210 -0.676 1.00 0.00 A X-PLOR>ATOM 430 H5' ADE 14 -5.868 7.658 -1.236 1.00 0.00 A X-PLOR>ATOM 431 H5'' ADE 14 -6.081 6.936 -1.321 1.00 0.00 A X-PLOR>ATOM 432 C4' ADE 14 -4.661 7.419 -0.281 1.00 0.00 A X-PLOR>ATOM 433 H4' ADE 14 -5.195 5.770 0.053 1.00 0.00 A X-PLOR>ATOM 434 O4' ADE 14 -4.080 7.451 0.307 1.00 0.00 A X-PLOR>ATOM 435 C1' ADE 14 -4.540 8.036 0.810 1.00 0.00 A X-PLOR>ATOM 436 H1' ADE 14 -4.722 6.220 0.056 1.00 0.00 A X-PLOR>ATOM 437 N9 ADE 14 -4.232 6.875 1.169 1.00 0.00 A X-PLOR>ATOM 438 C4 ADE 14 -4.714 8.246 -1.116 1.00 0.00 A X-PLOR>ATOM 439 N3 ADE 14 -4.506 6.607 -3.501 1.00 0.00 A X-PLOR>ATOM 440 C2 ADE 14 -5.181 5.281 -4.482 1.00 0.00 A X-PLOR>ATOM 441 H2 ADE 14 -3.484 5.233 -2.787 1.00 0.00 A X-PLOR>ATOM 442 N1 ADE 14 -4.610 7.011 -2.684 1.00 0.00 A X-PLOR>ATOM 443 C6 ADE 14 -5.358 8.164 -4.288 1.00 0.00 A X-PLOR>ATOM 444 N6 ADE 14 -5.470 7.957 -4.658 1.00 0.00 A X-PLOR>ATOM 445 H61 ADE 14 -5.781 8.238 -3.638 1.00 0.00 A X-PLOR>ATOM 446 H62 ADE 14 -3.633 9.363 -3.139 1.00 0.00 A X-PLOR>ATOM 447 C5 ADE 14 -5.511 7.607 -1.832 1.00 0.00 A X-PLOR>ATOM 448 N7 ADE 14 -4.593 5.664 2.371 1.00 0.00 A X-PLOR>ATOM 449 C8 ADE 14 -4.263 7.620 1.998 1.00 0.00 A X-PLOR>ATOM 450 H8 ADE 14 -5.348 5.673 0.936 1.00 0.00 A X-PLOR>ATOM 451 C2' ADE 14 -5.155 7.415 -1.249 1.00 0.00 A X-PLOR>ATOM 452 H2' ADE 14 -4.004 7.757 0.245 1.00 0.00 A X-PLOR>ATOM 453 O2' ADE 14 -5.312 7.214 -1.358 1.00 0.00 A X-PLOR>ATOM 454 HO2' ADE 14 -4.407 8.278 -0.350 1.00 0.00 A X-PLOR>ATOM 455 C3' ADE 14 -4.168 6.572 -1.040 1.00 0.00 A X-PLOR>ATOM 456 H3' ADE 14 -3.083 6.069 0.436 1.00 0.00 A X-PLOR>ATOM 457 O3' ADE 14 -4.375 6.268 -1.928 1.00 0.00 A X-PLOR>ATOM 458 P CYT 15 -3.551 7.944 -1.351 1.00 0.00 A X-PLOR>ATOM 459 O1P CYT 15 -3.192 7.736 -4.485 1.00 0.00 A X-PLOR>ATOM 460 O2P CYT 15 -4.157 7.891 -3.320 1.00 0.00 A X-PLOR>ATOM 461 O5' CYT 15 -2.858 6.812 -2.809 1.00 0.00 A X-PLOR>ATOM 462 C5' CYT 15 -3.285 5.651 -3.910 1.00 0.00 A X-PLOR>ATOM 463 H5' CYT 15 -2.047 6.917 -3.121 1.00 0.00 A X-PLOR>ATOM 464 H5'' CYT 15 -2.335 7.023 -2.589 1.00 0.00 A X-PLOR>ATOM 465 C4' CYT 15 -1.000 6.060 -2.315 1.00 0.00 A X-PLOR>ATOM 466 H4' CYT 15 -2.260 5.930 -2.653 1.00 0.00 A X-PLOR>ATOM 467 O4' CYT 15 -2.853 4.835 -4.132 1.00 0.00 A X-PLOR>ATOM 468 C1' CYT 15 -2.115 4.836 -2.545 1.00 0.00 A X-PLOR>ATOM 469 H1' CYT 15 -2.256 3.939 -3.821 1.00 0.00 A X-PLOR>ATOM 470 N1 CYT 15 -3.167 4.283 -2.312 1.00 0.00 A X-PLOR>ATOM 471 C6 CYT 15 -2.600 4.283 0.107 1.00 0.00 A X-PLOR>ATOM 472 H6 CYT 15 -2.540 4.063 -0.189 1.00 0.00 A X-PLOR>ATOM 473 C2 CYT 15 -3.249 3.222 -3.950 1.00 0.00 A X-PLOR>ATOM 474 O2 CYT 15 -3.261 2.544 -2.707 1.00 0.00 A X-PLOR>ATOM 475 N3 CYT 15 -2.689 2.656 -3.278 1.00 0.00 A X-PLOR>ATOM 476 C4 CYT 15 -2.188 3.124 -1.512 1.00 0.00 A X-PLOR>ATOM 477 N4 CYT 15 -1.073 3.066 -0.673 1.00 0.00 A X-PLOR>ATOM 478 H41 CYT 15 -1.626 2.424 0.790 1.00 0.00 A X-PLOR>ATOM 479 H42 CYT 15 -1.089 1.758 0.776 1.00 0.00 A X-PLOR>ATOM 480 C5 CYT 15 -1.557 4.698 0.269 1.00 0.00 A X-PLOR>ATOM 481 H5 CYT 15 -2.402 3.844 -0.074 1.00 0.00 A X-PLOR>ATOM 482 C2' CYT 15 -1.494 3.626 -4.607 1.00 0.00 A X-PLOR>ATOM 483 H2' CYT 15 -1.586 3.622 -1.709 1.00 0.00 A X-PLOR>ATOM 484 O2' CYT 15 -1.952 4.194 -3.885 1.00 0.00 A X-PLOR>ATOM 485 HO2' CYT 15 -1.261 4.480 -4.473 1.00 0.00 A X-PLOR>ATOM 486 C3' CYT 15 -1.148 5.737 -1.852 1.00 0.00 A X-PLOR>ATOM 487 H3' CYT 15 -1.949 4.187 -2.458 1.00 0.00 A X-PLOR>ATOM 488 O3' CYT 15 -1.307 5.834 -3.663 1.00 0.00 A X-PLOR>ATOM 489 P CYT 16 -2.591 5.587 -6.249 1.00 0.00 A X-PLOR>ATOM 490 O1P CYT 16 -1.454 6.538 -6.406 1.00 0.00 A X-PLOR>ATOM 491 O2P CYT 16 -1.282 6.308 -6.712 1.00 0.00 A X-PLOR>ATOM 492 O5' CYT 16 -0.150 5.809 -4.424 1.00 0.00 A X-PLOR>ATOM 493 C5' CYT 16 -0.167 4.777 -5.022 1.00 0.00 A X-PLOR>ATOM 494 H5' CYT 16 -0.699 4.738 -4.781 1.00 0.00 A X-PLOR>ATOM 495 H5'' CYT 16 -0.421 3.962 -5.664 1.00 0.00 A X-PLOR>ATOM 496 C4' CYT 16 0.013 4.287 -4.870 1.00 0.00 A X-PLOR>ATOM 497 H4' CYT 16 -0.156 3.239 -5.411 1.00 0.00 A X-PLOR>ATOM 498 O4' CYT 16 -1.733 1.466 -5.714 1.00 0.00 A X-PLOR>ATOM 499 C1' CYT 16 -0.910 1.918 -5.122 1.00 0.00 A X-PLOR>ATOM 500 H1' CYT 16 -0.781 0.862 -3.719 1.00 0.00 A X-PLOR>ATOM 501 N1 CYT 16 -0.942 2.593 -4.048 1.00 0.00 A X-PLOR>ATOM 502 C6 CYT 16 -0.711 3.353 -2.996 1.00 0.00 A X-PLOR>ATOM 503 H6 CYT 16 -0.709 3.545 -2.079 1.00 0.00 A X-PLOR>ATOM 504 C2 CYT 16 -1.163 1.332 -2.781 1.00 0.00 A X-PLOR>ATOM 505 O2 CYT 16 -0.958 0.447 -2.343 1.00 0.00 A X-PLOR>ATOM 506 N3 CYT 16 -0.581 1.923 -0.164 1.00 0.00 A X-PLOR>ATOM 507 C4 CYT 16 -0.246 3.337 -1.059 1.00 0.00 A X-PLOR>ATOM 508 N4 CYT 16 0.027 2.224 0.088 1.00 0.00 A X-PLOR>ATOM 509 H41 CYT 16 -0.487 2.160 -0.076 1.00 0.00 A X-PLOR>ATOM 510 H42 CYT 16 0.078 1.626 0.030 1.00 0.00 A X-PLOR>ATOM 511 C5 CYT 16 -0.252 4.051 -1.658 1.00 0.00 A X-PLOR>ATOM 512 H5 CYT 16 -0.626 3.197 -0.165 1.00 0.00 A X-PLOR>ATOM 513 C2' CYT 16 0.734 2.722 -4.715 1.00 0.00 A X-PLOR>ATOM 514 H2' CYT 16 0.178 1.839 -2.926 1.00 0.00 A X-PLOR>ATOM 515 O2' CYT 16 -0.004 1.583 -5.145 1.00 0.00 A X-PLOR>ATOM 516 HO2' CYT 16 0.382 1.623 -5.470 1.00 0.00 A X-PLOR>ATOM 517 C3' CYT 16 -0.072 3.219 -4.838 1.00 0.00 A X-PLOR>ATOM 518 H3' CYT 16 0.025 2.357 -4.830 1.00 0.00 A X-PLOR>ATOM 519 O3' CYT 16 0.056 3.193 -5.562 1.00 0.00 A X-PLOR>ATOM 520 P CYT 17 0.846 2.274 -7.340 1.00 0.00 A X-PLOR>ATOM 521 O1P CYT 17 0.995 3.395 -7.418 1.00 0.00 A X-PLOR>ATOM 522 O2P CYT 17 -0.269 3.529 -7.877 1.00 0.00 A X-PLOR>ATOM 523 O5' CYT 17 1.073 1.873 -5.842 1.00 0.00 A X-PLOR>ATOM 524 C5' CYT 17 1.024 0.446 -7.199 1.00 0.00 A X-PLOR>ATOM 525 H5' CYT 17 1.291 1.930 -6.163 1.00 0.00 A X-PLOR>ATOM 526 H5'' CYT 17 2.438 4.181 -4.620 1.00 0.00 A X-PLOR>ATOM 527 C4' CYT 17 1.780 -0.381 -6.339 1.00 0.00 A X-PLOR>ATOM 528 H4' CYT 17 1.240 1.038 -6.265 1.00 0.00 A X-PLOR>ATOM 529 O4' CYT 17 1.297 -0.279 -5.127 1.00 0.00 A X-PLOR>ATOM 530 C1' CYT 17 2.065 -0.207 -4.454 1.00 0.00 A X-PLOR>ATOM 531 H1' CYT 17 1.548 -0.616 -4.514 1.00 0.00 A X-PLOR>ATOM 532 N1 CYT 17 1.236 0.655 -3.810 1.00 0.00 A X-PLOR>ATOM 533 C6 CYT 17 1.057 1.327 -3.529 1.00 0.00 A X-PLOR>ATOM 534 H6 CYT 17 1.658 1.534 -2.952 1.00 0.00 A X-PLOR>ATOM 535 C2 CYT 17 2.113 2.157 -2.333 1.00 0.00 A X-PLOR>ATOM 536 O2 CYT 17 1.715 0.056 -3.316 1.00 0.00 A X-PLOR>ATOM 537 N3 CYT 17 1.807 -0.403 -2.186 1.00 0.00 A X-PLOR>ATOM 538 C4 CYT 17 2.098 2.832 -1.352 1.00 0.00 A X-PLOR>ATOM 539 N4 CYT 17 2.631 2.887 -0.480 1.00 0.00 A X-PLOR>ATOM 540 H41 CYT 17 1.514 1.757 -0.464 1.00 0.00 A X-PLOR>ATOM 541 H42 CYT 17 2.597 1.072 -0.485 1.00 0.00 A X-PLOR>ATOM 542 C5 CYT 17 1.483 3.034 -2.283 1.00 0.00 A X-PLOR>ATOM 543 H5 CYT 17 1.808 2.723 -2.020 1.00 0.00 A X-PLOR>ATOM 544 C2' CYT 17 2.295 -0.304 -4.656 1.00 0.00 A X-PLOR>ATOM 545 H2' CYT 17 2.276 -0.834 -4.077 1.00 0.00 A X-PLOR>ATOM 546 O2' CYT 17 2.532 -0.865 -5.531 1.00 0.00 A X-PLOR>ATOM 547 HO2' CYT 17 2.689 -1.308 -5.504 1.00 0.00 A X-PLOR>ATOM 548 C3' CYT 17 2.485 0.166 -6.530 1.00 0.00 A X-PLOR>ATOM 549 H3' CYT 17 2.815 1.193 -4.660 1.00 0.00 A X-PLOR>ATOM 550 O3' CYT 17 1.853 -0.551 -6.832 1.00 0.00 A X-PLOR>ATOM 551 P URI 18 3.386 -0.053 -7.103 1.00 0.00 A X-PLOR>ATOM 552 O1P URI 18 3.171 1.096 -8.181 1.00 0.00 A X-PLOR>ATOM 553 O2P URI 18 2.823 0.672 -7.528 1.00 0.00 A X-PLOR>ATOM 554 O5' URI 18 4.242 -0.537 -6.403 1.00 0.00 A X-PLOR>ATOM 555 C5' URI 18 4.025 -0.978 -6.621 1.00 0.00 A X-PLOR>ATOM 556 H5' URI 18 3.648 -0.578 -6.061 1.00 0.00 A X-PLOR>ATOM 557 H5'' URI 18 4.151 1.597 -5.425 1.00 0.00 A X-PLOR>ATOM 558 C4' URI 18 5.103 1.228 -5.662 1.00 0.00 A X-PLOR>ATOM 559 H4' URI 18 3.823 -1.642 -6.208 1.00 0.00 A X-PLOR>ATOM 560 O4' URI 18 4.797 -2.587 -4.884 1.00 0.00 A X-PLOR>ATOM 561 C1' URI 18 4.052 -1.201 -4.554 1.00 0.00 A X-PLOR>ATOM 562 H1' URI 18 4.188 -1.846 -3.710 1.00 0.00 A X-PLOR>ATOM 563 N1 URI 18 4.415 0.891 -3.862 1.00 0.00 A X-PLOR>ATOM 564 C6 URI 18 4.138 1.026 -4.650 1.00 0.00 A X-PLOR>ATOM 565 H6 URI 18 3.555 -0.095 -3.616 1.00 0.00 A X-PLOR>ATOM 566 C2 URI 18 5.143 -0.706 -3.159 1.00 0.00 A X-PLOR>ATOM 567 O2 URI 18 4.464 -1.186 -4.350 1.00 0.00 A X-PLOR>ATOM 568 N3 URI 18 4.477 0.040 -1.710 1.00 0.00 A X-PLOR>ATOM 569 H3 URI 18 3.491 -0.059 -0.499 1.00 0.00 A X-PLOR>ATOM 570 C4 URI 18 4.302 1.516 -2.147 1.00 0.00 A X-PLOR>ATOM 571 O4 URI 18 5.126 0.721 -1.755 1.00 0.00 A X-PLOR>ATOM 572 C5 URI 18 3.772 1.918 -2.122 1.00 0.00 A X-PLOR>ATOM 573 H5 URI 18 2.728 1.543 -2.125 1.00 0.00 A X-PLOR>ATOM 574 C2' URI 18 5.140 -1.672 -4.549 1.00 0.00 A X-PLOR>ATOM 575 H2' URI 18 5.893 -0.619 -3.459 1.00 0.00 A X-PLOR>ATOM 576 O2' URI 18 5.778 -0.303 -4.683 1.00 0.00 A X-PLOR>ATOM 577 HO2' URI 18 5.619 -0.935 -5.152 1.00 0.00 A X-PLOR>ATOM 578 C3' URI 18 5.685 0.192 -5.864 1.00 0.00 A X-PLOR>ATOM 579 H3' URI 18 4.870 0.540 -5.011 1.00 0.00 A X-PLOR>ATOM 580 O3' URI 18 5.379 -1.328 -6.407 1.00 0.00 A X-PLOR>ATOM 581 P GUA 19 5.712 -0.883 -7.216 1.00 0.00 A X-PLOR>ATOM 582 O1P GUA 19 6.707 -0.861 -7.156 1.00 0.00 A X-PLOR>ATOM 583 O2P GUA 19 6.793 0.751 -7.812 1.00 0.00 A X-PLOR>ATOM 584 O5' GUA 19 6.643 -0.881 -5.986 1.00 0.00 A X-PLOR>ATOM 585 C5' GUA 19 6.880 -0.662 -5.389 1.00 0.00 A X-PLOR>ATOM 586 H5' GUA 19 6.913 0.119 -5.189 1.00 0.00 A X-PLOR>ATOM 587 H5'' GUA 19 6.570 -1.998 -5.239 1.00 0.00 A X-PLOR>ATOM 588 C4' GUA 19 8.271 -0.905 -5.241 1.00 0.00 A X-PLOR>ATOM 589 H4' GUA 19 7.835 0.390 -4.018 1.00 0.00 A X-PLOR>ATOM 590 O4' GUA 19 7.810 -2.316 -3.502 1.00 0.00 A X-PLOR>ATOM 591 C1' GUA 19 8.317 -1.206 -3.405 1.00 0.00 A X-PLOR>ATOM 592 H1' GUA 19 7.607 -2.478 -2.856 1.00 0.00 A X-PLOR>ATOM 593 N9 GUA 19 6.606 -2.116 -2.812 1.00 0.00 A X-PLOR>ATOM 594 C4 GUA 19 8.572 1.495 -3.079 1.00 0.00 A X-PLOR>ATOM 595 N3 GUA 19 7.723 -0.573 -1.732 1.00 0.00 A X-PLOR>ATOM 596 C2 GUA 19 7.763 0.184 -0.762 1.00 0.00 A X-PLOR>ATOM 597 N2 GUA 19 7.410 -1.116 0.576 1.00 0.00 A X-PLOR>ATOM 598 H21 GUA 19 7.672 -1.849 0.502 1.00 0.00 A X-PLOR>ATOM 599 H22 GUA 19 6.823 -0.618 0.956 1.00 0.00 A X-PLOR>ATOM 600 N1 GUA 19 6.654 2.543 0.269 1.00 0.00 A X-PLOR>ATOM 601 H1 GUA 19 6.982 1.842 -0.010 1.00 0.00 A X-PLOR>ATOM 602 C6 GUA 19 8.127 0.320 -0.759 1.00 0.00 A X-PLOR>ATOM 603 O6 GUA 19 6.947 2.690 0.851 1.00 0.00 A X-PLOR>ATOM 604 C5 GUA 19 7.785 -1.342 -2.589 1.00 0.00 A X-PLOR>ATOM 605 N7 GUA 19 6.612 -0.099 -2.445 1.00 0.00 A X-PLOR>ATOM 606 C8 GUA 19 7.179 0.619 -3.180 1.00 0.00 A X-PLOR>ATOM 607 H8 GUA 19 6.549 1.337 -3.114 1.00 0.00 A X-PLOR>ATOM 608 C2' GUA 19 8.277 -2.748 -3.557 1.00 0.00 A X-PLOR>ATOM 609 H2' GUA 19 8.756 -1.404 -2.928 1.00 0.00 A X-PLOR>ATOM 610 O2' GUA 19 8.943 -2.752 -2.952 1.00 0.00 A X-PLOR>ATOM 611 HO2' GUA 19 8.795 -2.694 -3.118 1.00 0.00 A X-PLOR>ATOM 612 C3' GUA 19 8.707 -1.022 -4.272 1.00 0.00 A X-PLOR>ATOM 613 H3' GUA 19 7.773 0.699 -3.131 1.00 0.00 A X-PLOR>ATOM 614 O3' GUA 19 7.906 -2.643 -4.428 1.00 0.00 A X-PLOR>ATOM 615 P CYT 20 9.291 1.006 -5.811 1.00 0.00 A X-PLOR>ATOM 616 O1P CYT 20 10.001 -1.389 -6.796 1.00 0.00 A X-PLOR>ATOM 617 O2P CYT 20 9.518 -2.555 -6.430 1.00 0.00 A X-PLOR>ATOM 618 O5' CYT 20 9.569 -1.043 -3.932 1.00 0.00 A X-PLOR>ATOM 619 C5' CYT 20 10.147 -0.297 -4.418 1.00 0.00 A X-PLOR>ATOM 620 H5' CYT 20 9.893 -3.026 -3.200 1.00 0.00 A X-PLOR>ATOM 621 H5'' CYT 20 10.125 -3.267 -4.013 1.00 0.00 A X-PLOR>ATOM 622 C4' CYT 20 11.706 -0.991 -3.491 1.00 0.00 A X-PLOR>ATOM 623 H4' CYT 20 9.941 -3.523 -2.268 1.00 0.00 A X-PLOR>ATOM 624 O4' CYT 20 10.263 0.593 -2.451 1.00 0.00 A X-PLOR>ATOM 625 C1' CYT 20 10.953 -1.274 -2.015 1.00 0.00 A X-PLOR>ATOM 626 H1' CYT 20 9.933 -0.984 -0.941 1.00 0.00 A X-PLOR>ATOM 627 N1 CYT 20 10.344 -0.639 -1.621 1.00 0.00 A X-PLOR>ATOM 628 C6 CYT 20 10.351 0.350 -2.285 1.00 0.00 A X-PLOR>ATOM 629 H6 CYT 20 9.417 -1.269 -1.781 1.00 0.00 A X-PLOR>ATOM 630 C2 CYT 20 10.665 1.015 -1.541 1.00 0.00 A X-PLOR>ATOM 631 O2 CYT 20 9.797 -0.386 0.293 1.00 0.00 A X-PLOR>ATOM 632 N3 CYT 20 10.266 1.501 -1.236 1.00 0.00 A X-PLOR>ATOM 633 C4 CYT 20 8.901 3.058 -0.667 1.00 0.00 A X-PLOR>ATOM 634 N4 CYT 20 9.482 2.916 0.288 1.00 0.00 A X-PLOR>ATOM 635 H41 CYT 20 8.251 2.947 -0.321 1.00 0.00 A X-PLOR>ATOM 636 H42 CYT 20 8.230 1.609 0.689 1.00 0.00 A X-PLOR>ATOM 637 C5 CYT 20 8.618 1.079 -1.789 1.00 0.00 A X-PLOR>ATOM 638 H5 CYT 20 8.918 0.607 -1.523 1.00 0.00 A X-PLOR>ATOM 639 C2' CYT 20 10.766 -1.434 -2.753 1.00 0.00 A X-PLOR>ATOM 640 H2' CYT 20 11.177 -1.053 -1.304 1.00 0.00 A X-PLOR>ATOM 641 O2' CYT 20 12.217 -2.082 -1.520 1.00 0.00 A X-PLOR>ATOM 642 HO2' CYT 20 10.633 -3.025 -0.266 1.00 0.00 A X-PLOR>ATOM 643 C3' CYT 20 11.576 -0.790 -3.793 1.00 0.00 A X-PLOR>ATOM 644 H3' CYT 20 10.144 -2.407 -2.569 1.00 0.00 A X-PLOR>ATOM 645 O3' CYT 20 11.636 -1.607 -3.006 1.00 0.00 A X-PLOR>ATOM 646 P CYT 21 12.621 -3.587 -3.906 1.00 0.00 A X-PLOR>ATOM 647 O1P CYT 21 13.175 1.290 -3.650 1.00 0.00 A X-PLOR>ATOM 648 O2P CYT 21 13.052 -1.242 -3.966 1.00 0.00 A X-PLOR>ATOM 649 O5' CYT 21 12.944 -2.020 -3.059 1.00 0.00 A X-PLOR>ATOM 650 C5' CYT 21 12.831 -2.632 -2.216 1.00 0.00 A X-PLOR>ATOM 651 H5' CYT 21 12.147 -2.806 -1.615 1.00 0.00 A X-PLOR>ATOM 652 H5'' CYT 21 13.400 2.150 -2.352 1.00 0.00 A X-PLOR>ATOM 653 C4' CYT 21 13.940 -1.528 -1.681 1.00 0.00 A X-PLOR>ATOM 654 H4' CYT 21 13.047 -2.731 -0.977 1.00 0.00 A X-PLOR>ATOM 655 O4' CYT 21 13.155 -0.188 -0.187 1.00 0.00 A X-PLOR>ATOM 656 C1' CYT 21 13.277 0.183 0.404 1.00 0.00 A X-PLOR>ATOM 657 H1' CYT 21 12.088 -0.127 0.916 1.00 0.00 A X-PLOR>ATOM 658 N1 CYT 21 12.949 1.321 -0.673 1.00 0.00 A X-PLOR>ATOM 659 C6 CYT 21 11.405 1.808 -0.583 1.00 0.00 A X-PLOR>ATOM 660 H6 CYT 21 11.611 -0.312 -0.770 1.00 0.00 A X-PLOR>ATOM 661 C2 CYT 21 11.680 4.473 -1.040 1.00 0.00 A X-PLOR>ATOM 662 O2 CYT 21 11.899 -0.653 2.290 1.00 0.00 A X-PLOR>ATOM 663 N3 CYT 21 11.403 3.674 0.393 1.00 0.00 A X-PLOR>ATOM 664 C4 CYT 21 11.009 3.072 -1.530 1.00 0.00 A X-PLOR>ATOM 665 N4 CYT 21 10.657 3.274 -1.091 1.00 0.00 A X-PLOR>ATOM 666 H41 CYT 21 10.273 2.896 -1.093 1.00 0.00 A X-PLOR>ATOM 667 H42 CYT 21 9.317 1.751 1.236 1.00 0.00 A X-PLOR>ATOM 668 C5 CYT 21 11.839 1.502 -1.246 1.00 0.00 A X-PLOR>ATOM 669 H5 CYT 21 10.277 1.179 -2.038 1.00 0.00 A X-PLOR>ATOM 670 C2' CYT 21 13.316 -1.099 0.302 1.00 0.00 A X-PLOR>ATOM 671 H2' CYT 21 13.123 1.350 1.403 1.00 0.00 A X-PLOR>ATOM 672 O2' CYT 21 13.635 0.358 1.020 1.00 0.00 A X-PLOR>ATOM 673 HO2' CYT 21 13.457 -1.491 0.830 1.00 0.00 A X-PLOR>ATOM 674 H3' CYT 21 12.450 2.556 -2.141 1.00 0.00 A X-PLOR>ATOM 675 C3' CYT 21 13.891 -0.275 0.049 1.00 0.00 A X-PLOR>ATOM 676 O3' CYT 21 13.422 -2.586 -2.192 1.00 0.00 A X-PLOR>ATOM 677 H3T CYT 21 14.944 -1.041 -0.110 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 =5766.528 grad(E)=210.447 E(BOND)=1938.880 E(ANGL)=2605.671 | | E(DIHE)=0.000 E(IMPR)=688.763 E(VDW )=56.525 E(CDIH)=144.627 | | E(NOE )=298.835 E(PLAN)=33.227 | ------------------------------------------------------------------------------- X-PLOR>evaluate ($e_minus=$ener) EVALUATE: symbol $E_MINUS set to 5766.53 (real) X-PLOR>coordinates copy end COOR: selected main coordinates copied to comp X-PLOR>vector do (x=store7) (all) SELRPN: 677 atoms have been selected out of 677 X-PLOR>vector do (y=store8) (all) SELRPN: 677 atoms have been selected out of 677 X-PLOR>vector do (z=store9) (all) SELRPN: 677 atoms have been selected out of 677 X-PLOR>energy end NBONDS: found 19652 intra-atom interactions --------------- cycle= 2 -------------------------------------------------- | Etotal =31289.873 grad(E)=244.307 E(BOND)=3780.211 E(ANGL)=8996.454 | | E(DIHE)=0.000 E(IMPR)=2255.772 E(VDW )=219.450 E(CDIH)=1679.833 | | E(NOE )=14063.525 E(PLAN)=294.627 | ------------------------------------------------------------------------------- X-PLOR>evaluate ($e_plus=$ener) EVALUATE: symbol $E_PLUS set to 31289.9 (real) X-PLOR>if ($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 -0.00002 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 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 -0.00002 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 10698 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=17773.301 E(kin)=6360.069 temperature=3151.681 | | Etotal =11413.232 grad(E)=258.774 E(BOND)=1938.880 E(ANGL)=2605.671 | | E(DIHE)=0.000 E(IMPR)=688.763 E(VDW )=62.780 E(CDIH)=5785.075 | | E(NOE )=298.835 E(PLAN)=33.227 | ------------------------------------------------------------------------------- NBONDS: found 10705 intra-atom interactions NBONDS: found 10724 intra-atom interactions NBONDS: found 10688 intra-atom interactions NBONDS: found 10697 intra-atom interactions NBONDS: found 10729 intra-atom interactions NBONDS: found 10764 intra-atom interactions NBONDS: found 10764 intra-atom interactions NBONDS: found 10759 intra-atom interactions NBONDS: found 10731 intra-atom interactions NBONDS: found 10722 intra-atom interactions NBONDS: found 10759 intra-atom interactions NBONDS: found 10722 intra-atom interactions NBONDS: found 10716 intra-atom interactions NBONDS: found 10708 intra-atom interactions NBONDS: found 10732 intra-atom interactions NBONDS: found 10694 intra-atom interactions NBONDS: found 10679 intra-atom interactions NBONDS: found 10686 intra-atom interactions NBONDS: found 10653 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=13380.138 E(kin)=6137.068 temperature=3041.175 | | Etotal =7243.070 grad(E)=202.441 E(BOND)=2059.637 E(ANGL)=3434.843 | | E(DIHE)=0.000 E(IMPR)=796.791 E(VDW )=62.959 E(CDIH)=300.132 | | E(NOE )=551.190 E(PLAN)=37.519 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 -0.00002 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.03091 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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 -0.00002 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 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 -0.00002 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 10653 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=13387.128 E(kin)=6137.068 temperature=3041.175 | | Etotal =7250.060 grad(E)=202.441 E(BOND)=2059.637 E(ANGL)=3434.843 | | E(DIHE)=0.000 E(IMPR)=796.791 E(VDW )=69.949 E(CDIH)=300.132 | | E(NOE )=551.190 E(PLAN)=37.519 | ------------------------------------------------------------------------------- NBONDS: found 10622 intra-atom interactions NBONDS: found 10612 intra-atom interactions NBONDS: found 10618 intra-atom interactions NBONDS: found 10590 intra-atom interactions NBONDS: found 10601 intra-atom interactions NBONDS: found 10628 intra-atom interactions NBONDS: found 10654 intra-atom interactions NBONDS: found 10683 intra-atom interactions NBONDS: found 10686 intra-atom interactions NBONDS: found 10683 intra-atom interactions NBONDS: found 10649 intra-atom interactions NBONDS: found 10616 intra-atom interactions NBONDS: found 10560 intra-atom interactions NBONDS: found 10491 intra-atom interactions NBONDS: found 10492 intra-atom interactions NBONDS: found 10504 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=12645.466 E(kin)=5778.211 temperature=2863.346 | | Etotal =6867.254 grad(E)=202.358 E(BOND)=1907.204 E(ANGL)=3137.140 | | E(DIHE)=0.000 E(IMPR)=923.123 E(VDW )=71.411 E(CDIH)=261.085 | | E(NOE )=534.931 E(PLAN)=32.360 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 -0.00002 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.987361 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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 -0.00002 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 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 -0.00002 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 10518 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=12653.442 E(kin)=5778.211 temperature=2863.346 | | Etotal =6875.231 grad(E)=202.358 E(BOND)=1907.204 E(ANGL)=3137.140 | | E(DIHE)=0.000 E(IMPR)=923.123 E(VDW )=79.388 E(CDIH)=261.085 | | E(NOE )=534.931 E(PLAN)=32.360 | ------------------------------------------------------------------------------- NBONDS: found 10559 intra-atom interactions NBONDS: found 10543 intra-atom interactions NBONDS: found 10506 intra-atom interactions NBONDS: found 10470 intra-atom interactions NBONDS: found 10496 intra-atom interactions NBONDS: found 10482 intra-atom interactions NBONDS: found 10507 intra-atom interactions NBONDS: found 10523 intra-atom interactions NBONDS: found 10490 intra-atom interactions NBONDS: found 10497 intra-atom interactions NBONDS: found 10491 intra-atom interactions NBONDS: found 10497 intra-atom interactions NBONDS: found 10554 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=12359.011 E(kin)=5833.936 temperature=2890.960 | | Etotal =6525.074 grad(E)=194.458 E(BOND)=1871.632 E(ANGL)=3028.498 | | E(DIHE)=0.000 E(IMPR)=674.386 E(VDW )=82.063 E(CDIH)=269.469 | | E(NOE )=577.435 E(PLAN)=21.592 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 -0.00002 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01437 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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 -0.00002 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 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 -0.00002 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 10539 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=12368.167 E(kin)=5833.936 temperature=2890.960 | | Etotal =6534.230 grad(E)=194.458 E(BOND)=1871.632 E(ANGL)=3028.498 | | E(DIHE)=0.000 E(IMPR)=674.386 E(VDW )=91.219 E(CDIH)=269.469 | | E(NOE )=577.435 E(PLAN)=21.592 | ------------------------------------------------------------------------------- NBONDS: found 10569 intra-atom interactions NBONDS: found 10588 intra-atom interactions NBONDS: found 10548 intra-atom interactions NBONDS: found 10487 intra-atom interactions NBONDS: found 10453 intra-atom interactions NBONDS: found 10429 intra-atom interactions NBONDS: found 10467 intra-atom interactions NBONDS: found 10461 intra-atom interactions NBONDS: found 10421 intra-atom interactions NBONDS: found 10448 intra-atom interactions NBONDS: found 10470 intra-atom interactions NBONDS: found 10514 intra-atom interactions NBONDS: found 10524 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=11953.621 E(kin)=5662.419 temperature=2805.966 | | Etotal =6291.202 grad(E)=193.150 E(BOND)=1715.678 E(ANGL)=2957.350 | | E(DIHE)=0.000 E(IMPR)=626.719 E(VDW )=85.188 E(CDIH)=191.017 | | E(NOE )=690.831 E(PLAN)=24.420 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 -0.00002 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00213 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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 -0.00002 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 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 -0.00002 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 10518 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=11963.060 E(kin)=5662.419 temperature=2805.966 | | Etotal =6300.641 grad(E)=193.150 E(BOND)=1715.678 E(ANGL)=2957.350 | | E(DIHE)=0.000 E(IMPR)=626.719 E(VDW )=94.628 E(CDIH)=191.017 | | E(NOE )=690.831 E(PLAN)=24.420 | ------------------------------------------------------------------------------- NBONDS: found 10554 intra-atom interactions NBONDS: found 10558 intra-atom interactions NBONDS: found 10598 intra-atom interactions NBONDS: found 10578 intra-atom interactions NBONDS: found 10562 intra-atom interactions NBONDS: found 10580 intra-atom interactions NBONDS: found 10609 intra-atom interactions NBONDS: found 10645 intra-atom interactions NBONDS: found 10670 intra-atom interactions NBONDS: found 10706 intra-atom interactions NBONDS: found 10698 intra-atom interactions NBONDS: found 10744 intra-atom interactions NBONDS: found 10804 intra-atom interactions NBONDS: found 10841 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=11784.371 E(kin)=5578.842 temperature=2764.550 | | Etotal =6205.529 grad(E)=193.779 E(BOND)=1885.485 E(ANGL)=2779.318 | | E(DIHE)=0.000 E(IMPR)=752.357 E(VDW )=104.932 E(CDIH)=106.103 | | E(NOE )=549.555 E(PLAN)=27.780 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 -0.00002 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00529 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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 -0.00002 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 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 -0.00002 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 10841 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=11796.085 E(kin)=5578.842 temperature=2764.550 | | Etotal =6217.243 grad(E)=193.779 E(BOND)=1885.485 E(ANGL)=2779.318 | | E(DIHE)=0.000 E(IMPR)=752.357 E(VDW )=116.645 E(CDIH)=106.103 | | E(NOE )=549.555 E(PLAN)=27.780 | ------------------------------------------------------------------------------- NBONDS: found 10872 intra-atom interactions NBONDS: found 10874 intra-atom interactions NBONDS: found 10884 intra-atom interactions NBONDS: found 10905 intra-atom interactions NBONDS: found 10972 intra-atom interactions NBONDS: found 11007 intra-atom interactions NBONDS: found 11025 intra-atom interactions NBONDS: found 11040 intra-atom interactions NBONDS: found 11053 intra-atom interactions NBONDS: found 11091 intra-atom interactions NBONDS: found 11101 intra-atom interactions NBONDS: found 11127 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=11224.711 E(kin)=5462.581 temperature=2706.938 | | Etotal =5762.131 grad(E)=189.975 E(BOND)=1806.515 E(ANGL)=2525.498 | | E(DIHE)=0.000 E(IMPR)=643.513 E(VDW )=127.581 E(CDIH)=119.935 | | E(NOE )=509.038 E(PLAN)=30.050 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 -0.00002 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00257 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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 -0.00002 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 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 -0.00002 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 11163 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=11238.977 E(kin)=5462.581 temperature=2706.938 | | Etotal =5776.396 grad(E)=189.976 E(BOND)=1806.515 E(ANGL)=2525.498 | | E(DIHE)=0.000 E(IMPR)=643.513 E(VDW )=141.846 E(CDIH)=119.935 | | E(NOE )=509.038 E(PLAN)=30.050 | ------------------------------------------------------------------------------- NBONDS: found 11136 intra-atom interactions NBONDS: found 11139 intra-atom interactions NBONDS: found 11125 intra-atom interactions NBONDS: found 11143 intra-atom interactions NBONDS: found 11157 intra-atom interactions NBONDS: found 11156 intra-atom interactions NBONDS: found 11216 intra-atom interactions NBONDS: found 11220 intra-atom interactions NBONDS: found 11220 intra-atom interactions NBONDS: found 11171 intra-atom interactions NBONDS: found 11185 intra-atom interactions NBONDS: found 11188 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=10837.659 E(kin)=5447.366 temperature=2699.399 | | Etotal =5390.293 grad(E)=183.262 E(BOND)=1539.384 E(ANGL)=2523.689 | | E(DIHE)=0.000 E(IMPR)=581.125 E(VDW )=142.005 E(CDIH)=81.484 | | E(NOE )=477.896 E(PLAN)=44.710 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 -0.00002 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01864 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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 -0.00002 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 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 -0.00002 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 11188 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=10853.538 E(kin)=5447.366 temperature=2699.399 | | Etotal =5406.171 grad(E)=183.262 E(BOND)=1539.384 E(ANGL)=2523.689 | | E(DIHE)=0.000 E(IMPR)=581.125 E(VDW )=157.884 E(CDIH)=81.484 | | E(NOE )=477.896 E(PLAN)=44.710 | ------------------------------------------------------------------------------- NBONDS: found 11166 intra-atom interactions NBONDS: found 11180 intra-atom interactions NBONDS: found 11123 intra-atom interactions NBONDS: found 11130 intra-atom interactions NBONDS: found 11134 intra-atom interactions NBONDS: found 11071 intra-atom interactions NBONDS: found 11108 intra-atom interactions NBONDS: found 11054 intra-atom interactions NBONDS: found 11057 intra-atom interactions NBONDS: found 11053 intra-atom interactions NBONDS: found 11123 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=10606.877 E(kin)=5368.446 temperature=2660.290 | | Etotal =5238.432 grad(E)=176.697 E(BOND)=1611.415 E(ANGL)=2325.050 | | E(DIHE)=0.000 E(IMPR)=507.613 E(VDW )=165.361 E(CDIH)=102.740 | | E(NOE )=495.302 E(PLAN)=30.951 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 -0.00002 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.02319 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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 -0.00002 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 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 -0.00002 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 11156 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=10625.494 E(kin)=5368.446 temperature=2660.290 | | Etotal =5257.048 grad(E)=176.698 E(BOND)=1611.415 E(ANGL)=2325.050 | | E(DIHE)=0.000 E(IMPR)=507.613 E(VDW )=183.977 E(CDIH)=102.740 | | E(NOE )=495.302 E(PLAN)=30.951 | ------------------------------------------------------------------------------- NBONDS: found 11186 intra-atom interactions NBONDS: found 11129 intra-atom interactions NBONDS: found 11100 intra-atom interactions NBONDS: found 11092 intra-atom interactions NBONDS: found 11093 intra-atom interactions NBONDS: found 11033 intra-atom interactions NBONDS: found 11014 intra-atom interactions NBONDS: found 10968 intra-atom interactions NBONDS: found 10953 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=10427.944 E(kin)=5298.229 temperature=2625.495 | | Etotal =5129.716 grad(E)=176.999 E(BOND)=1603.522 E(ANGL)=2267.131 | | E(DIHE)=0.000 E(IMPR)=495.794 E(VDW )=174.904 E(CDIH)=39.808 | | E(NOE )=514.963 E(PLAN)=33.594 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 -0.00002 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.02961 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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 -0.00002 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 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 -0.00002 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 10925 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=10447.652 E(kin)=5298.229 temperature=2625.495 | | Etotal =5149.423 grad(E)=176.999 E(BOND)=1603.522 E(ANGL)=2267.131 | | E(DIHE)=0.000 E(IMPR)=495.794 E(VDW )=194.612 E(CDIH)=39.808 | | E(NOE )=514.963 E(PLAN)=33.594 | ------------------------------------------------------------------------------- NBONDS: found 10870 intra-atom interactions NBONDS: found 10824 intra-atom interactions NBONDS: found 10821 intra-atom interactions NBONDS: found 10795 intra-atom interactions NBONDS: found 10716 intra-atom interactions NBONDS: found 10693 intra-atom interactions NBONDS: found 10605 intra-atom interactions NBONDS: found 10533 intra-atom interactions NBONDS: found 10508 intra-atom interactions NBONDS: found 10438 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=10013.763 E(kin)=5165.504 temperature=2559.724 | | Etotal =4848.259 grad(E)=175.335 E(BOND)=1432.388 E(ANGL)=2145.367 | | E(DIHE)=0.000 E(IMPR)=552.274 E(VDW )=176.521 E(CDIH)=49.800 | | E(NOE )=459.866 E(PLAN)=32.043 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 -0.00002 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.02389 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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 -0.00002 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 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 -0.00002 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 10438 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=10033.586 E(kin)=5165.504 temperature=2559.724 | | Etotal =4868.082 grad(E)=175.337 E(BOND)=1432.388 E(ANGL)=2145.367 | | E(DIHE)=0.000 E(IMPR)=552.274 E(VDW )=196.343 E(CDIH)=49.800 | | E(NOE )=459.866 E(PLAN)=32.043 | ------------------------------------------------------------------------------- NBONDS: found 10419 intra-atom interactions NBONDS: found 10354 intra-atom interactions NBONDS: found 10276 intra-atom interactions NBONDS: found 10229 intra-atom interactions NBONDS: found 10145 intra-atom interactions NBONDS: found 10057 intra-atom interactions NBONDS: found 9994 intra-atom interactions NBONDS: found 9957 intra-atom interactions NBONDS: found 9865 intra-atom interactions NBONDS: found 9885 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=9744.181 E(kin)=4953.727 temperature=2454.780 | | Etotal =4790.454 grad(E)=178.589 E(BOND)=1534.208 E(ANGL)=2026.249 | | E(DIHE)=0.000 E(IMPR)=535.911 E(VDW )=166.928 E(CDIH)=19.730 | | E(NOE )=467.686 E(PLAN)=39.743 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 -0.00002 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00195 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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 -0.00002 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 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 -0.00002 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 9850 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=9762.802 E(kin)=4953.727 temperature=2454.780 | | Etotal =4809.075 grad(E)=178.590 E(BOND)=1534.208 E(ANGL)=2026.249 | | E(DIHE)=0.000 E(IMPR)=535.911 E(VDW )=185.549 E(CDIH)=19.730 | | E(NOE )=467.686 E(PLAN)=39.743 | ------------------------------------------------------------------------------- NBONDS: found 9831 intra-atom interactions NBONDS: found 9771 intra-atom interactions NBONDS: found 9670 intra-atom interactions NBONDS: found 9618 intra-atom interactions NBONDS: found 9611 intra-atom interactions NBONDS: found 9613 intra-atom interactions NBONDS: found 9601 intra-atom interactions NBONDS: found 9492 intra-atom interactions NBONDS: found 9451 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=9677.355 E(kin)=4982.904 temperature=2469.238 | | Etotal =4694.451 grad(E)=172.421 E(BOND)=1389.075 E(ANGL)=1862.784 | | E(DIHE)=0.000 E(IMPR)=622.268 E(VDW )=166.524 E(CDIH)=44.338 | | E(NOE )=572.340 E(PLAN)=37.123 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 -0.00002 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.02885 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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 -0.00002 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 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 -0.00002 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 9427 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=9696.022 E(kin)=4982.904 temperature=2469.238 | | Etotal =4713.118 grad(E)=172.422 E(BOND)=1389.075 E(ANGL)=1862.784 | | E(DIHE)=0.000 E(IMPR)=622.268 E(VDW )=185.191 E(CDIH)=44.338 | | E(NOE )=572.340 E(PLAN)=37.123 | ------------------------------------------------------------------------------- NBONDS: found 9382 intra-atom interactions NBONDS: found 9386 intra-atom interactions NBONDS: found 9376 intra-atom interactions NBONDS: found 9357 intra-atom interactions NBONDS: found 9355 intra-atom interactions NBONDS: found 9292 intra-atom interactions NBONDS: found 9232 intra-atom interactions NBONDS: found 9230 intra-atom interactions NBONDS: found 9146 intra-atom interactions NBONDS: found 9196 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=9583.894 E(kin)=4749.104 temperature=2353.380 | | Etotal =4834.790 grad(E)=176.243 E(BOND)=1471.099 E(ANGL)=1921.734 | | E(DIHE)=0.000 E(IMPR)=650.977 E(VDW )=154.085 E(CDIH)=9.558 | | E(NOE )=592.280 E(PLAN)=35.057 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 -0.00002 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00144 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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 -0.00002 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 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 -0.00002 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 9157 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=9600.924 E(kin)=4749.104 temperature=2353.380 | | Etotal =4851.820 grad(E)=176.243 E(BOND)=1471.099 E(ANGL)=1921.734 | | E(DIHE)=0.000 E(IMPR)=650.977 E(VDW )=171.114 E(CDIH)=9.558 | | E(NOE )=592.280 E(PLAN)=35.057 | ------------------------------------------------------------------------------- NBONDS: found 9154 intra-atom interactions NBONDS: found 9116 intra-atom interactions NBONDS: found 9092 intra-atom interactions NBONDS: found 9082 intra-atom interactions NBONDS: found 9075 intra-atom interactions NBONDS: found 9081 intra-atom interactions NBONDS: found 9045 intra-atom interactions NBONDS: found 8989 intra-atom interactions NBONDS: found 8978 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=9421.578 E(kin)=4570.806 temperature=2265.026 | | Etotal =4850.772 grad(E)=177.536 E(BOND)=1405.139 E(ANGL)=2122.243 | | E(DIHE)=0.000 E(IMPR)=580.406 E(VDW )=170.253 E(CDIH)=18.412 | | E(NOE )=524.488 E(PLAN)=29.832 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 -0.00002 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.984794 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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 -0.00002 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 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 -0.00002 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 8985 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=9440.395 E(kin)=4570.806 temperature=2265.026 | | Etotal =4869.589 grad(E)=177.537 E(BOND)=1405.139 E(ANGL)=2122.243 | | E(DIHE)=0.000 E(IMPR)=580.406 E(VDW )=189.070 E(CDIH)=18.412 | | E(NOE )=524.488 E(PLAN)=29.832 | ------------------------------------------------------------------------------- NBONDS: found 8991 intra-atom interactions NBONDS: found 9004 intra-atom interactions NBONDS: found 9039 intra-atom interactions NBONDS: found 8983 intra-atom interactions NBONDS: found 8966 intra-atom interactions NBONDS: found 8972 intra-atom interactions NBONDS: found 9017 intra-atom interactions NBONDS: found 9017 intra-atom interactions NBONDS: found 8906 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=9302.883 E(kin)=4627.509 temperature=2293.125 | | Etotal =4675.374 grad(E)=170.409 E(BOND)=1502.438 E(ANGL)=1890.621 | | E(DIHE)=0.000 E(IMPR)=488.802 E(VDW )=173.295 E(CDIH)=79.286 | | E(NOE )=517.521 E(PLAN)=23.411 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 -0.00002 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01917 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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 -0.00002 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 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 -0.00002 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 8800 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=9322.007 E(kin)=4627.509 temperature=2293.125 | | Etotal =4694.497 grad(E)=170.410 E(BOND)=1502.438 E(ANGL)=1890.621 | | E(DIHE)=0.000 E(IMPR)=488.802 E(VDW )=192.418 E(CDIH)=79.286 | | E(NOE )=517.521 E(PLAN)=23.411 | ------------------------------------------------------------------------------- NBONDS: found 8693 intra-atom interactions NBONDS: found 8615 intra-atom interactions NBONDS: found 8658 intra-atom interactions NBONDS: found 8711 intra-atom interactions NBONDS: found 8686 intra-atom interactions NBONDS: found 8681 intra-atom interactions NBONDS: found 8660 intra-atom interactions NBONDS: found 8672 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=9018.638 E(kin)=4391.855 temperature=2176.348 | | Etotal =4626.784 grad(E)=168.771 E(BOND)=1385.972 E(ANGL)=2011.874 | | E(DIHE)=0.000 E(IMPR)=531.816 E(VDW )=196.376 E(CDIH)=80.130 | | E(NOE )=396.468 E(PLAN)=24.148 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 -0.00002 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.989249 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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 -0.00002 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 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 -0.00002 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 8680 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=9040.591 E(kin)=4391.855 temperature=2176.348 | | Etotal =4648.736 grad(E)=168.771 E(BOND)=1385.972 E(ANGL)=2011.874 | | E(DIHE)=0.000 E(IMPR)=531.816 E(VDW )=218.329 E(CDIH)=80.130 | | E(NOE )=396.468 E(PLAN)=24.148 | ------------------------------------------------------------------------------- NBONDS: found 8695 intra-atom interactions NBONDS: found 8704 intra-atom interactions NBONDS: found 8675 intra-atom interactions NBONDS: found 8668 intra-atom interactions NBONDS: found 8625 intra-atom interactions NBONDS: found 8654 intra-atom interactions NBONDS: found 8624 intra-atom interactions NBONDS: found 8610 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=8643.586 E(kin)=4284.212 temperature=2123.007 | | Etotal =4359.374 grad(E)=168.380 E(BOND)=1352.633 E(ANGL)=1873.172 | | E(DIHE)=0.000 E(IMPR)=586.798 E(VDW )=180.171 E(CDIH)=49.762 | | E(NOE )=283.382 E(PLAN)=33.457 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 -0.00002 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.987445 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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 -0.00002 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 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 -0.00002 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 8560 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=8663.413 E(kin)=4284.212 temperature=2123.007 | | Etotal =4379.201 grad(E)=168.383 E(BOND)=1352.633 E(ANGL)=1873.172 | | E(DIHE)=0.000 E(IMPR)=586.798 E(VDW )=199.997 E(CDIH)=49.762 | | E(NOE )=283.382 E(PLAN)=33.457 | ------------------------------------------------------------------------------- NBONDS: found 8547 intra-atom interactions NBONDS: found 8490 intra-atom interactions NBONDS: found 8495 intra-atom interactions NBONDS: found 8520 intra-atom interactions NBONDS: found 8515 intra-atom interactions NBONDS: found 8470 intra-atom interactions NBONDS: found 8389 intra-atom interactions NBONDS: found 8319 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=8399.964 E(kin)=4248.892 temperature=2105.504 | | Etotal =4151.073 grad(E)=165.807 E(BOND)=1252.186 E(ANGL)=1852.706 | | E(DIHE)=0.000 E(IMPR)=441.802 E(VDW )=129.902 E(CDIH)=27.509 | | E(NOE )=411.635 E(PLAN)=35.333 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 -0.00002 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00262 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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 -0.00002 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 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 -0.00002 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 8357 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=8413.666 E(kin)=4248.892 temperature=2105.504 | | Etotal =4164.774 grad(E)=165.812 E(BOND)=1252.186 E(ANGL)=1852.706 | | E(DIHE)=0.000 E(IMPR)=441.802 E(VDW )=143.604 E(CDIH)=27.509 | | E(NOE )=411.635 E(PLAN)=35.333 | ------------------------------------------------------------------------------- NBONDS: found 8347 intra-atom interactions NBONDS: found 8342 intra-atom interactions NBONDS: found 8355 intra-atom interactions NBONDS: found 8338 intra-atom interactions NBONDS: found 8353 intra-atom interactions NBONDS: found 8325 intra-atom interactions NBONDS: found 8349 intra-atom interactions NBONDS: found 8375 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=8381.858 E(kin)=4101.952 temperature=2032.689 | | Etotal =4279.907 grad(E)=167.694 E(BOND)=1346.269 E(ANGL)=1863.165 | | E(DIHE)=0.000 E(IMPR)=483.028 E(VDW )=128.512 E(CDIH)=25.352 | | E(NOE )=411.587 E(PLAN)=21.993 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 -0.00002 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.991556 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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 -0.00002 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 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 -0.00002 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 8371 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=8395.193 E(kin)=4101.952 temperature=2032.689 | | Etotal =4293.241 grad(E)=167.697 E(BOND)=1346.269 E(ANGL)=1863.165 | | E(DIHE)=0.000 E(IMPR)=483.028 E(VDW )=141.847 E(CDIH)=25.352 | | E(NOE )=411.587 E(PLAN)=21.993 | ------------------------------------------------------------------------------- NBONDS: found 8421 intra-atom interactions NBONDS: found 8431 intra-atom interactions NBONDS: found 8442 intra-atom interactions NBONDS: found 8437 intra-atom interactions NBONDS: found 8454 intra-atom interactions NBONDS: found 8483 intra-atom interactions NBONDS: found 8505 intra-atom interactions NBONDS: found 8504 intra-atom interactions NBONDS: found 8487 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=8233.087 E(kin)=4064.372 temperature=2014.067 | | Etotal =4168.715 grad(E)=165.068 E(BOND)=1285.306 E(ANGL)=1697.346 | | E(DIHE)=0.000 E(IMPR)=544.752 E(VDW )=171.888 E(CDIH)=54.826 | | E(NOE )=375.545 E(PLAN)=39.051 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 -0.00002 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00703 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 21.0000 (real) X-PLOR> evaluate ($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 -0.00002 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 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 -0.00002 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 8487 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=8251.452 E(kin)=4064.372 temperature=2014.067 | | Etotal =4187.079 grad(E)=165.068 E(BOND)=1285.306 E(ANGL)=1697.346 | | E(DIHE)=0.000 E(IMPR)=544.752 E(VDW )=190.253 E(CDIH)=54.826 | | E(NOE )=375.545 E(PLAN)=39.051 | ------------------------------------------------------------------------------- NBONDS: found 8498 intra-atom interactions NBONDS: found 8519 intra-atom interactions NBONDS: found 8478 intra-atom interactions NBONDS: found 8422 intra-atom interactions NBONDS: found 8423 intra-atom interactions NBONDS: found 8426 intra-atom interactions NBONDS: found 8417 intra-atom interactions NBONDS: found 8401 intra-atom interactions NBONDS: found 8412 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=8061.779 E(kin)=4034.869 temperature=1999.447 | | Etotal =4026.910 grad(E)=161.696 E(BOND)=1280.770 E(ANGL)=1605.126 | | E(DIHE)=0.000 E(IMPR)=494.469 E(VDW )=211.949 E(CDIH)=14.438 | | E(NOE )=385.400 E(PLAN)=34.758 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 -0.00002 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.02536 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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 -0.00002 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 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 -0.00002 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 8419 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=8084.832 E(kin)=4034.869 temperature=1999.447 | | Etotal =4049.963 grad(E)=161.701 E(BOND)=1280.770 E(ANGL)=1605.126 | | E(DIHE)=0.000 E(IMPR)=494.469 E(VDW )=235.002 E(CDIH)=14.438 | | E(NOE )=385.400 E(PLAN)=34.758 | ------------------------------------------------------------------------------- NBONDS: found 8451 intra-atom interactions NBONDS: found 8411 intra-atom interactions NBONDS: found 8439 intra-atom interactions NBONDS: found 8420 intra-atom interactions NBONDS: found 8487 intra-atom interactions NBONDS: found 8531 intra-atom interactions NBONDS: found 8575 intra-atom interactions NBONDS: found 8619 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=7928.966 E(kin)=3898.532 temperature=1931.886 | | Etotal =4030.434 grad(E)=163.243 E(BOND)=1179.695 E(ANGL)=1717.586 | | E(DIHE)=0.000 E(IMPR)=455.999 E(VDW )=239.413 E(CDIH)=58.564 | | E(NOE )=351.758 E(PLAN)=27.418 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 -0.00002 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01678 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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 -0.00002 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 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 -0.00002 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 8579 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=7954.903 E(kin)=3898.532 temperature=1931.886 | | Etotal =4056.371 grad(E)=163.244 E(BOND)=1179.695 E(ANGL)=1717.586 | | E(DIHE)=0.000 E(IMPR)=455.999 E(VDW )=265.351 E(CDIH)=58.564 | | E(NOE )=351.758 E(PLAN)=27.418 | ------------------------------------------------------------------------------- NBONDS: found 8588 intra-atom interactions NBONDS: found 8543 intra-atom interactions NBONDS: found 8567 intra-atom interactions NBONDS: found 8500 intra-atom interactions NBONDS: found 8467 intra-atom interactions NBONDS: found 8455 intra-atom interactions NBONDS: found 8353 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=7728.378 E(kin)=3689.233 temperature=1828.170 | | Etotal =4039.145 grad(E)=163.629 E(BOND)=1264.838 E(ANGL)=1735.846 | | E(DIHE)=0.000 E(IMPR)=452.294 E(VDW )=166.328 E(CDIH)=22.562 | | E(NOE )=368.196 E(PLAN)=29.081 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 -0.00002 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.988200 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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 -0.00002 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 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 -0.00002 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 8256 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=7745.456 E(kin)=3689.233 temperature=1828.170 | | Etotal =4056.222 grad(E)=163.631 E(BOND)=1264.838 E(ANGL)=1735.846 | | E(DIHE)=0.000 E(IMPR)=452.294 E(VDW )=183.405 E(CDIH)=22.562 | | E(NOE )=368.196 E(PLAN)=29.081 | ------------------------------------------------------------------------------- NBONDS: found 8220 intra-atom interactions NBONDS: found 8149 intra-atom interactions NBONDS: found 8111 intra-atom interactions NBONDS: found 8063 intra-atom interactions NBONDS: found 7998 intra-atom interactions NBONDS: found 7942 intra-atom interactions NBONDS: found 7934 intra-atom interactions NBONDS: found 7945 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=7408.632 E(kin)=3761.771 temperature=1864.116 | | Etotal =3646.861 grad(E)=155.138 E(BOND)=1140.186 E(ANGL)=1607.666 | | E(DIHE)=0.000 E(IMPR)=408.750 E(VDW )=129.321 E(CDIH)=10.348 | | E(NOE )=317.738 E(PLAN)=32.853 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 -0.00002 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.03562 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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 -0.00002 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 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 -0.00002 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7913 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=7421.286 E(kin)=3761.771 temperature=1864.116 | | Etotal =3659.515 grad(E)=155.140 E(BOND)=1140.186 E(ANGL)=1607.666 | | E(DIHE)=0.000 E(IMPR)=408.750 E(VDW )=141.974 E(CDIH)=10.348 | | E(NOE )=317.738 E(PLAN)=32.853 | ------------------------------------------------------------------------------- NBONDS: found 7862 intra-atom interactions NBONDS: found 7831 intra-atom interactions NBONDS: found 7867 intra-atom interactions NBONDS: found 7897 intra-atom interactions NBONDS: found 7880 intra-atom interactions NBONDS: found 7878 intra-atom interactions NBONDS: found 7845 intra-atom interactions NBONDS: found 7790 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=7159.725 E(kin)=3598.557 temperature=1783.236 | | Etotal =3561.168 grad(E)=154.394 E(BOND)=1144.815 E(ANGL)=1556.626 | | E(DIHE)=0.000 E(IMPR)=390.164 E(VDW )=155.509 E(CDIH)=18.107 | | E(NOE )=269.529 E(PLAN)=26.419 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 -0.00002 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01899 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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 -0.00002 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 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 -0.00002 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7788 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=7175.533 E(kin)=3598.557 temperature=1783.236 | | Etotal =3576.976 grad(E)=154.407 E(BOND)=1144.815 E(ANGL)=1556.626 | | E(DIHE)=0.000 E(IMPR)=390.164 E(VDW )=171.317 E(CDIH)=18.107 | | E(NOE )=269.529 E(PLAN)=26.419 | ------------------------------------------------------------------------------- NBONDS: found 7755 intra-atom interactions NBONDS: found 7749 intra-atom interactions NBONDS: found 7791 intra-atom interactions NBONDS: found 7849 intra-atom interactions NBONDS: found 7833 intra-atom interactions NBONDS: found 7776 intra-atom interactions NBONDS: found 7731 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=6992.090 E(kin)=3289.172 temperature=1629.923 | | Etotal =3702.918 grad(E)=160.490 E(BOND)=1175.918 E(ANGL)=1578.738 | | E(DIHE)=0.000 E(IMPR)=393.167 E(VDW )=187.457 E(CDIH)=56.088 | | E(NOE )=282.942 E(PLAN)=28.607 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 -0.00002 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.958778 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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 -0.00002 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 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 -0.00002 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7729 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=7011.620 E(kin)=3289.172 temperature=1629.923 | | Etotal =3722.448 grad(E)=160.497 E(BOND)=1175.918 E(ANGL)=1578.738 | | E(DIHE)=0.000 E(IMPR)=393.167 E(VDW )=206.986 E(CDIH)=56.088 | | E(NOE )=282.942 E(PLAN)=28.607 | ------------------------------------------------------------------------------- NBONDS: found 7735 intra-atom interactions NBONDS: found 7758 intra-atom interactions NBONDS: found 7756 intra-atom interactions NBONDS: found 7778 intra-atom interactions NBONDS: found 7789 intra-atom interactions NBONDS: found 7757 intra-atom interactions NBONDS: found 7719 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=6814.535 E(kin)=3385.600 temperature=1677.707 | | Etotal =3428.936 grad(E)=151.589 E(BOND)=1103.265 E(ANGL)=1465.608 | | E(DIHE)=0.000 E(IMPR)=401.694 E(VDW )=179.786 E(CDIH)=6.979 | | E(NOE )=250.279 E(PLAN)=21.325 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 -0.00002 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01679 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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 -0.00002 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 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 -0.00002 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7725 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=6832.944 E(kin)=3385.600 temperature=1677.707 | | Etotal =3447.344 grad(E)=151.589 E(BOND)=1103.265 E(ANGL)=1465.608 | | E(DIHE)=0.000 E(IMPR)=401.694 E(VDW )=198.194 E(CDIH)=6.979 | | E(NOE )=250.279 E(PLAN)=21.325 | ------------------------------------------------------------------------------- NBONDS: found 7678 intra-atom interactions NBONDS: found 7644 intra-atom interactions NBONDS: found 7643 intra-atom interactions NBONDS: found 7581 intra-atom interactions NBONDS: found 7569 intra-atom interactions NBONDS: found 7600 intra-atom interactions NBONDS: found 7609 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=6530.027 E(kin)=3208.775 temperature=1590.083 | | Etotal =3321.252 grad(E)=146.274 E(BOND)=1117.692 E(ANGL)=1399.756 | | E(DIHE)=0.000 E(IMPR)=368.949 E(VDW )=118.270 E(CDIH)=30.701 | | E(NOE )=255.062 E(PLAN)=30.820 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 -0.00002 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.993802 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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 -0.00002 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 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 -0.00002 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7651 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=6541.094 E(kin)=3208.775 temperature=1590.083 | | Etotal =3332.319 grad(E)=146.281 E(BOND)=1117.692 E(ANGL)=1399.756 | | E(DIHE)=0.000 E(IMPR)=368.949 E(VDW )=129.337 E(CDIH)=30.701 | | E(NOE )=255.062 E(PLAN)=30.820 | ------------------------------------------------------------------------------- NBONDS: found 7548 intra-atom interactions NBONDS: found 7584 intra-atom interactions NBONDS: found 7565 intra-atom interactions NBONDS: found 7615 intra-atom interactions NBONDS: found 7633 intra-atom interactions NBONDS: found 7678 intra-atom interactions NBONDS: found 7694 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=6324.541 E(kin)=3139.906 temperature=1555.955 | | Etotal =3184.636 grad(E)=143.563 E(BOND)=1030.433 E(ANGL)=1298.232 | | E(DIHE)=0.000 E(IMPR)=399.384 E(VDW )=158.807 E(CDIH)=3.393 | | E(NOE )=269.788 E(PLAN)=24.599 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 -0.00002 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00384 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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 -0.00002 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 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 -0.00002 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7714 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=6340.079 E(kin)=3139.906 temperature=1555.955 | | Etotal =3200.173 grad(E)=143.565 E(BOND)=1030.433 E(ANGL)=1298.232 | | E(DIHE)=0.000 E(IMPR)=399.384 E(VDW )=174.345 E(CDIH)=3.393 | | E(NOE )=269.788 E(PLAN)=24.599 | ------------------------------------------------------------------------------- NBONDS: found 7763 intra-atom interactions NBONDS: found 7722 intra-atom interactions NBONDS: found 7766 intra-atom interactions NBONDS: found 7784 intra-atom interactions NBONDS: found 7766 intra-atom interactions NBONDS: found 7784 intra-atom interactions NBONDS: found 7807 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=6216.628 E(kin)=3026.181 temperature=1499.600 | | Etotal =3190.448 grad(E)=140.323 E(BOND)=992.149 E(ANGL)=1316.505 | | E(DIHE)=0.000 E(IMPR)=409.161 E(VDW )=192.588 E(CDIH)=13.213 | | E(NOE )=247.594 E(PLAN)=19.238 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 -0.00002 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.999733 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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 -0.00002 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 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 -0.00002 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7829 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=6235.255 E(kin)=3026.181 temperature=1499.600 | | Etotal =3209.075 grad(E)=140.322 E(BOND)=992.149 E(ANGL)=1316.505 | | E(DIHE)=0.000 E(IMPR)=409.161 E(VDW )=211.214 E(CDIH)=13.213 | | E(NOE )=247.594 E(PLAN)=19.238 | ------------------------------------------------------------------------------- NBONDS: found 7793 intra-atom interactions NBONDS: found 7822 intra-atom interactions NBONDS: found 7838 intra-atom interactions NBONDS: found 7904 intra-atom interactions NBONDS: found 7900 intra-atom interactions NBONDS: found 7882 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=5942.723 E(kin)=2896.290 temperature=1435.234 | | Etotal =3046.433 grad(E)=142.659 E(BOND)=972.065 E(ANGL)=1315.179 | | E(DIHE)=0.000 E(IMPR)=361.048 E(VDW )=151.176 E(CDIH)=21.596 | | E(NOE )=201.803 E(PLAN)=23.565 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 -0.00002 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.989816 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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 -0.00002 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 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 -0.00002 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7878 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=5956.919 E(kin)=2896.290 temperature=1435.234 | | Etotal =3060.629 grad(E)=142.660 E(BOND)=972.065 E(ANGL)=1315.179 | | E(DIHE)=0.000 E(IMPR)=361.048 E(VDW )=165.373 E(CDIH)=21.596 | | E(NOE )=201.803 E(PLAN)=23.565 | ------------------------------------------------------------------------------- NBONDS: found 7881 intra-atom interactions NBONDS: found 7896 intra-atom interactions NBONDS: found 7926 intra-atom interactions NBONDS: found 7924 intra-atom interactions NBONDS: found 7938 intra-atom interactions NBONDS: found 7963 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=5927.062 E(kin)=2836.713 temperature=1405.710 | | Etotal =3090.349 grad(E)=141.447 E(BOND)=895.961 E(ANGL)=1496.202 | | E(DIHE)=0.000 E(IMPR)=325.929 E(VDW )=179.452 E(CDIH)=5.635 | | E(NOE )=162.011 E(PLAN)=25.160 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 -0.00002 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00408 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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 -0.00002 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 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 -0.00002 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 8002 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=5943.362 E(kin)=2836.713 temperature=1405.710 | | Etotal =3106.649 grad(E)=141.453 E(BOND)=895.961 E(ANGL)=1496.202 | | E(DIHE)=0.000 E(IMPR)=325.929 E(VDW )=195.751 E(CDIH)=5.635 | | E(NOE )=162.011 E(PLAN)=25.160 | ------------------------------------------------------------------------------- NBONDS: found 7962 intra-atom interactions NBONDS: found 7989 intra-atom interactions NBONDS: found 8002 intra-atom interactions NBONDS: found 8008 intra-atom interactions NBONDS: found 8037 intra-atom interactions NBONDS: found 8025 intra-atom interactions NBONDS: found 8043 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=5652.881 E(kin)=2692.638 temperature=1334.315 | | Etotal =2960.243 grad(E)=135.268 E(BOND)=857.831 E(ANGL)=1309.257 | | E(DIHE)=0.000 E(IMPR)=307.991 E(VDW )=179.824 E(CDIH)=6.105 | | E(NOE )=273.007 E(PLAN)=26.229 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 -0.00002 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.988381 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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 -0.00002 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 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 -0.00002 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals 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)=5669.426 E(kin)=2692.638 temperature=1334.315 | | Etotal =2976.788 grad(E)=135.268 E(BOND)=857.831 E(ANGL)=1309.257 | | E(DIHE)=0.000 E(IMPR)=307.991 E(VDW )=196.369 E(CDIH)=6.105 | | E(NOE )=273.007 E(PLAN)=26.229 | ------------------------------------------------------------------------------- NBONDS: found 8059 intra-atom interactions NBONDS: found 8027 intra-atom interactions NBONDS: found 7969 intra-atom interactions NBONDS: found 7937 intra-atom interactions NBONDS: found 7939 intra-atom interactions NBONDS: found 7929 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=5499.116 E(kin)=2474.890 temperature=1226.412 | | Etotal =3024.225 grad(E)=137.341 E(BOND)=923.105 E(ANGL)=1371.088 | | E(DIHE)=0.000 E(IMPR)=298.992 E(VDW )=173.717 E(CDIH)=6.518 | | E(NOE )=230.908 E(PLAN)=19.897 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 -0.00002 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.943394 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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 -0.00002 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 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 -0.00002 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7925 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=5514.633 E(kin)=2474.890 temperature=1226.412 | | Etotal =3039.743 grad(E)=137.346 E(BOND)=923.105 E(ANGL)=1371.088 | | E(DIHE)=0.000 E(IMPR)=298.992 E(VDW )=189.235 E(CDIH)=6.518 | | E(NOE )=230.908 E(PLAN)=19.897 | ------------------------------------------------------------------------------- NBONDS: found 7880 intra-atom interactions NBONDS: found 7853 intra-atom interactions NBONDS: found 7834 intra-atom interactions NBONDS: found 7861 intra-atom interactions NBONDS: found 7841 intra-atom interactions NBONDS: found 7847 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=5312.810 E(kin)=2489.910 temperature=1233.855 | | Etotal =2822.900 grad(E)=130.047 E(BOND)=861.469 E(ANGL)=1165.791 | | E(DIHE)=0.000 E(IMPR)=290.704 E(VDW )=244.410 E(CDIH)=27.958 | | E(NOE )=221.304 E(PLAN)=11.264 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 -0.00002 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.987084 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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 -0.00002 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 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 -0.00002 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7839 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=5336.536 E(kin)=2489.910 temperature=1233.855 | | Etotal =2846.626 grad(E)=130.061 E(BOND)=861.469 E(ANGL)=1165.791 | | E(DIHE)=0.000 E(IMPR)=290.704 E(VDW )=268.137 E(CDIH)=27.958 | | E(NOE )=221.304 E(PLAN)=11.264 | ------------------------------------------------------------------------------- NBONDS: found 7810 intra-atom interactions NBONDS: found 7784 intra-atom interactions NBONDS: found 7779 intra-atom interactions NBONDS: found 7761 intra-atom interactions NBONDS: found 7750 intra-atom interactions NBONDS: found 7741 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=5068.521 E(kin)=2289.911 temperature=1134.747 | | Etotal =2778.610 grad(E)=133.716 E(BOND)=898.420 E(ANGL)=1173.770 | | E(DIHE)=0.000 E(IMPR)=291.051 E(VDW )=165.783 E(CDIH)=13.748 | | E(NOE )=213.816 E(PLAN)=22.022 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 -0.00002 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.945622 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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 -0.00002 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 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 -0.00002 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7696 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=5083.280 E(kin)=2289.911 temperature=1134.747 | | Etotal =2793.370 grad(E)=133.718 E(BOND)=898.420 E(ANGL)=1173.770 | | E(DIHE)=0.000 E(IMPR)=291.051 E(VDW )=180.542 E(CDIH)=13.748 | | E(NOE )=213.816 E(PLAN)=22.022 | ------------------------------------------------------------------------------- NBONDS: found 7626 intra-atom interactions NBONDS: found 7646 intra-atom interactions NBONDS: found 7592 intra-atom interactions NBONDS: found 7592 intra-atom interactions NBONDS: found 7568 intra-atom interactions NBONDS: found 7597 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=4882.235 E(kin)=2344.690 temperature=1161.892 | | Etotal =2537.545 grad(E)=126.365 E(BOND)=786.470 E(ANGL)=1066.375 | | E(DIHE)=0.000 E(IMPR)=267.618 E(VDW )=169.408 E(CDIH)=17.346 | | E(NOE )=210.005 E(PLAN)=20.322 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 -0.00002 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01034 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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 -0.00002 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 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 -0.00002 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7579 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=4897.145 E(kin)=2344.690 temperature=1161.892 | | Etotal =2552.455 grad(E)=126.370 E(BOND)=786.470 E(ANGL)=1066.375 | | E(DIHE)=0.000 E(IMPR)=267.618 E(VDW )=184.319 E(CDIH)=17.346 | | E(NOE )=210.005 E(PLAN)=20.322 | ------------------------------------------------------------------------------- NBONDS: found 7552 intra-atom interactions NBONDS: found 7595 intra-atom interactions NBONDS: found 7623 intra-atom interactions NBONDS: found 7612 intra-atom interactions NBONDS: found 7606 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=4769.540 E(kin)=2140.605 temperature=1060.760 | | Etotal =2628.935 grad(E)=130.538 E(BOND)=766.638 E(ANGL)=1123.968 | | E(DIHE)=0.000 E(IMPR)=324.548 E(VDW )=200.461 E(CDIH)=7.546 | | E(NOE )=184.343 E(PLAN)=21.432 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 -0.00002 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.964327 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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 -0.00002 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 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 -0.00002 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7623 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=4787.750 E(kin)=2140.605 temperature=1060.760 | | Etotal =2647.146 grad(E)=130.539 E(BOND)=766.638 E(ANGL)=1123.968 | | E(DIHE)=0.000 E(IMPR)=324.548 E(VDW )=218.672 E(CDIH)=7.546 | | E(NOE )=184.343 E(PLAN)=21.432 | ------------------------------------------------------------------------------- NBONDS: found 7606 intra-atom interactions NBONDS: found 7582 intra-atom interactions NBONDS: found 7563 intra-atom interactions NBONDS: found 7563 intra-atom interactions NBONDS: found 7567 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=4530.192 E(kin)=2209.894 temperature=1095.095 | | Etotal =2320.298 grad(E)=119.719 E(BOND)=683.961 E(ANGL)=959.631 | | E(DIHE)=0.000 E(IMPR)=273.429 E(VDW )=208.146 E(CDIH)=6.107 | | E(NOE )=174.168 E(PLAN)=14.857 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 -0.00002 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.04295 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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 -0.00002 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 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 -0.00002 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7545 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=4548.898 E(kin)=2209.894 temperature=1095.095 | | Etotal =2339.004 grad(E)=119.711 E(BOND)=683.961 E(ANGL)=959.631 | | E(DIHE)=0.000 E(IMPR)=273.429 E(VDW )=226.852 E(CDIH)=6.107 | | E(NOE )=174.168 E(PLAN)=14.857 | ------------------------------------------------------------------------------- NBONDS: found 7566 intra-atom interactions NBONDS: found 7567 intra-atom interactions NBONDS: found 7583 intra-atom interactions NBONDS: found 7582 intra-atom interactions NBONDS: found 7555 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=4355.944 E(kin)=1959.632 temperature=971.080 | | Etotal =2396.312 grad(E)=121.054 E(BOND)=687.363 E(ANGL)=976.781 | | E(DIHE)=0.000 E(IMPR)=289.992 E(VDW )=191.821 E(CDIH)=15.198 | | E(NOE )=218.538 E(PLAN)=16.619 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 -0.00002 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.971080 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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 -0.00002 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 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 -0.00002 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7568 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=4372.702 E(kin)=1959.632 temperature=971.080 | | Etotal =2413.069 grad(E)=121.058 E(BOND)=687.363 E(ANGL)=976.781 | | E(DIHE)=0.000 E(IMPR)=289.992 E(VDW )=208.578 E(CDIH)=15.198 | | E(NOE )=218.538 E(PLAN)=16.619 | ------------------------------------------------------------------------------- NBONDS: found 7613 intra-atom interactions NBONDS: found 7681 intra-atom interactions NBONDS: found 7664 intra-atom interactions NBONDS: found 7647 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=4167.972 E(kin)=1981.317 temperature=981.826 | | Etotal =2186.656 grad(E)=113.141 E(BOND)=614.952 E(ANGL)=918.232 | | E(DIHE)=0.000 E(IMPR)=241.952 E(VDW )=187.643 E(CDIH)=6.164 | | E(NOE )=199.177 E(PLAN)=18.535 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 -0.00002 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.03350 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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 -0.00002 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 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 -0.00002 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7664 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=4184.015 E(kin)=1981.317 temperature=981.826 | | Etotal =2202.698 grad(E)=113.146 E(BOND)=614.952 E(ANGL)=918.232 | | E(DIHE)=0.000 E(IMPR)=241.952 E(VDW )=203.685 E(CDIH)=6.164 | | E(NOE )=199.177 E(PLAN)=18.535 | ------------------------------------------------------------------------------- NBONDS: found 7673 intra-atom interactions NBONDS: found 7662 intra-atom interactions NBONDS: found 7652 intra-atom interactions NBONDS: found 7657 intra-atom interactions NBONDS: found 7652 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=4003.917 E(kin)=1840.967 temperature=912.276 | | Etotal =2162.949 grad(E)=112.970 E(BOND)=594.467 E(ANGL)=921.726 | | E(DIHE)=0.000 E(IMPR)=231.674 E(VDW )=193.977 E(CDIH)=6.444 | | E(NOE )=198.783 E(PLAN)=15.879 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 -0.00002 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01364 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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 -0.00002 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 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 -0.00002 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7655 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=4020.302 E(kin)=1840.967 temperature=912.276 | | Etotal =2179.335 grad(E)=112.961 E(BOND)=594.467 E(ANGL)=921.726 | | E(DIHE)=0.000 E(IMPR)=231.674 E(VDW )=210.362 E(CDIH)=6.444 | | E(NOE )=198.783 E(PLAN)=15.879 | ------------------------------------------------------------------------------- NBONDS: found 7648 intra-atom interactions NBONDS: found 7634 intra-atom interactions NBONDS: found 7671 intra-atom interactions NBONDS: found 7657 intra-atom interactions NBONDS: found 7653 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=3765.898 E(kin)=1786.868 temperature=885.468 | | Etotal =1979.030 grad(E)=105.423 E(BOND)=524.577 E(ANGL)=820.781 | | E(DIHE)=0.000 E(IMPR)=206.986 E(VDW )=230.447 E(CDIH)=8.831 | | E(NOE )=169.566 E(PLAN)=17.843 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 -0.00002 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.04173 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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 -0.00002 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 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 -0.00002 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7648 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=3785.826 E(kin)=1786.868 temperature=885.468 | | Etotal =1998.958 grad(E)=105.448 E(BOND)=524.577 E(ANGL)=820.781 | | E(DIHE)=0.000 E(IMPR)=206.986 E(VDW )=250.375 E(CDIH)=8.831 | | E(NOE )=169.566 E(PLAN)=17.843 | ------------------------------------------------------------------------------- NBONDS: found 7631 intra-atom interactions NBONDS: found 7608 intra-atom interactions NBONDS: found 7613 intra-atom interactions NBONDS: found 7597 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=3603.353 E(kin)=1618.149 temperature=801.861 | | Etotal =1985.204 grad(E)=106.102 E(BOND)=582.943 E(ANGL)=798.244 | | E(DIHE)=0.000 E(IMPR)=197.396 E(VDW )=206.391 E(CDIH)=13.287 | | E(NOE )=170.164 E(PLAN)=16.778 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 -0.00002 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00233 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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 -0.00002 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 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 -0.00002 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7611 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=3620.204 E(kin)=1618.149 temperature=801.861 | | Etotal =2002.055 grad(E)=106.111 E(BOND)=582.943 E(ANGL)=798.244 | | E(DIHE)=0.000 E(IMPR)=197.396 E(VDW )=223.242 E(CDIH)=13.287 | | E(NOE )=170.164 E(PLAN)=16.778 | ------------------------------------------------------------------------------- NBONDS: found 7567 intra-atom interactions NBONDS: found 7586 intra-atom interactions NBONDS: found 7623 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=3448.653 E(kin)=1619.501 temperature=802.531 | | Etotal =1829.152 grad(E)=99.674 E(BOND)=507.894 E(ANGL)=729.724 | | E(DIHE)=0.000 E(IMPR)=191.761 E(VDW )=211.588 E(CDIH)=12.083 | | E(NOE )=161.005 E(PLAN)=15.098 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 -0.00002 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.07004 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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 -0.00002 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 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 -0.00002 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7620 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=3466.180 E(kin)=1619.501 temperature=802.531 | | Etotal =1846.679 grad(E)=99.682 E(BOND)=507.894 E(ANGL)=729.724 | | E(DIHE)=0.000 E(IMPR)=191.761 E(VDW )=229.114 E(CDIH)=12.083 | | E(NOE )=161.005 E(PLAN)=15.098 | ------------------------------------------------------------------------------- NBONDS: found 7634 intra-atom interactions NBONDS: found 7619 intra-atom interactions NBONDS: found 7587 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=3223.462 E(kin)=1399.451 temperature=693.487 | | Etotal =1824.011 grad(E)=101.393 E(BOND)=495.108 E(ANGL)=774.507 | | E(DIHE)=0.000 E(IMPR)=181.322 E(VDW )=196.688 E(CDIH)=7.367 | | E(NOE )=154.272 E(PLAN)=14.747 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 -0.00002 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.990695 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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 -0.00002 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 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 -0.00002 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7543 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=3239.377 E(kin)=1399.451 temperature=693.487 | | Etotal =1839.926 grad(E)=101.405 E(BOND)=495.108 E(ANGL)=774.507 | | E(DIHE)=0.000 E(IMPR)=181.322 E(VDW )=212.603 E(CDIH)=7.367 | | E(NOE )=154.272 E(PLAN)=14.747 | ------------------------------------------------------------------------------- NBONDS: found 7521 intra-atom interactions NBONDS: found 7429 intra-atom interactions NBONDS: found 7498 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=3059.229 E(kin)=1317.762 temperature=653.006 | | Etotal =1741.467 grad(E)=98.657 E(BOND)=445.872 E(ANGL)=683.384 | | E(DIHE)=0.000 E(IMPR)=169.325 E(VDW )=268.291 E(CDIH)=11.453 | | E(NOE )=142.712 E(PLAN)=20.430 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 -0.00002 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00463 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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 -0.00002 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 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 -0.00002 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7517 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=3081.978 E(kin)=1317.762 temperature=653.006 | | Etotal =1764.216 grad(E)=98.693 E(BOND)=445.872 E(ANGL)=683.384 | | E(DIHE)=0.000 E(IMPR)=169.325 E(VDW )=291.040 E(CDIH)=11.453 | | E(NOE )=142.712 E(PLAN)=20.430 | ------------------------------------------------------------------------------- NBONDS: found 7518 intra-atom interactions NBONDS: found 7510 intra-atom interactions NBONDS: found 7459 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=2852.050 E(kin)=1217.322 temperature=603.234 | | Etotal =1634.728 grad(E)=92.288 E(BOND)=390.337 E(ANGL)=652.688 | | E(DIHE)=0.000 E(IMPR)=171.990 E(VDW )=234.387 E(CDIH)=6.953 | | E(NOE )=159.225 E(PLAN)=19.147 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 -0.00002 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00539 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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 -0.00002 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 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 -0.00002 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals 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)=2871.077 E(kin)=1217.322 temperature=603.234 | | Etotal =1653.755 grad(E)=92.300 E(BOND)=390.337 E(ANGL)=652.688 | | E(DIHE)=0.000 E(IMPR)=171.990 E(VDW )=253.414 E(CDIH)=6.953 | | E(NOE )=159.225 E(PLAN)=19.147 | ------------------------------------------------------------------------------- NBONDS: found 7439 intra-atom interactions NBONDS: found 7458 intra-atom interactions NBONDS: found 7414 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=2691.541 E(kin)=1075.487 temperature=532.949 | | Etotal =1616.054 grad(E)=91.192 E(BOND)=366.794 E(ANGL)=719.462 | | E(DIHE)=0.000 E(IMPR)=148.582 E(VDW )=227.853 E(CDIH)=8.134 | | E(NOE )=125.237 E(PLAN)=19.991 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 -0.00002 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.968998 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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 -0.00002 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 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 -0.00002 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7399 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=2709.957 E(kin)=1075.487 temperature=532.949 | | Etotal =1634.470 grad(E)=91.212 E(BOND)=366.794 E(ANGL)=719.462 | | E(DIHE)=0.000 E(IMPR)=148.582 E(VDW )=246.269 E(CDIH)=8.134 | | E(NOE )=125.237 E(PLAN)=19.991 | ------------------------------------------------------------------------------- NBONDS: found 7344 intra-atom interactions NBONDS: found 7353 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=2487.704 E(kin)=997.676 temperature=494.390 | | Etotal =1490.028 grad(E)=84.811 E(BOND)=355.343 E(ANGL)=581.809 | | E(DIHE)=0.000 E(IMPR)=142.754 E(VDW )=224.681 E(CDIH)=11.663 | | E(NOE )=155.536 E(PLAN)=18.241 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 -0.00002 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.988781 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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 -0.00002 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 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 -0.00002 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7377 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=2505.292 E(kin)=997.676 temperature=494.390 | | Etotal =1507.616 grad(E)=84.841 E(BOND)=355.343 E(ANGL)=581.809 | | E(DIHE)=0.000 E(IMPR)=142.754 E(VDW )=242.270 E(CDIH)=11.663 | | E(NOE )=155.536 E(PLAN)=18.241 | ------------------------------------------------------------------------------- NBONDS: found 7339 intra-atom interactions NBONDS: found 7403 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=2321.033 E(kin)=952.847 temperature=472.176 | | Etotal =1368.186 grad(E)=79.263 E(BOND)=325.078 E(ANGL)=504.140 | | E(DIHE)=0.000 E(IMPR)=121.209 E(VDW )=212.237 E(CDIH)=7.869 | | E(NOE )=184.861 E(PLAN)=12.792 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 -0.00002 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.04928 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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 -0.00002 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 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 -0.00002 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7338 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=2337.167 E(kin)=952.847 temperature=472.176 | | Etotal =1384.319 grad(E)=79.244 E(BOND)=325.078 E(ANGL)=504.140 | | E(DIHE)=0.000 E(IMPR)=121.209 E(VDW )=228.371 E(CDIH)=7.869 | | E(NOE )=184.861 E(PLAN)=12.792 | ------------------------------------------------------------------------------- NBONDS: found 7329 intra-atom interactions NBONDS: found 7347 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=2134.778 E(kin)=810.314 temperature=401.545 | | Etotal =1324.464 grad(E)=76.105 E(BOND)=284.635 E(ANGL)=483.415 | | E(DIHE)=0.000 E(IMPR)=125.727 E(VDW )=220.948 E(CDIH)=2.707 | | E(NOE )=191.278 E(PLAN)=15.754 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 -0.00002 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00386 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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 -0.00002 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 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 -0.00002 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7357 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=2151.943 E(kin)=810.314 temperature=401.545 | | Etotal =1341.629 grad(E)=76.090 E(BOND)=284.635 E(ANGL)=483.415 | | E(DIHE)=0.000 E(IMPR)=125.727 E(VDW )=238.114 E(CDIH)=2.707 | | E(NOE )=191.278 E(PLAN)=15.754 | ------------------------------------------------------------------------------- NBONDS: found 7359 intra-atom interactions NBONDS: found 7354 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=1950.578 E(kin)=705.354 temperature=349.532 | | Etotal =1245.224 grad(E)=72.185 E(BOND)=267.103 E(ANGL)=449.230 | | E(DIHE)=0.000 E(IMPR)=104.838 E(VDW )=214.462 E(CDIH)=6.851 | | E(NOE )=189.246 E(PLAN)=13.494 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 -0.00002 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.998664 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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 -0.00002 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 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 -0.00002 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7326 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1966.448 E(kin)=705.354 temperature=349.532 | | Etotal =1261.094 grad(E)=72.170 E(BOND)=267.103 E(ANGL)=449.230 | | E(DIHE)=0.000 E(IMPR)=104.838 E(VDW )=230.332 E(CDIH)=6.851 | | E(NOE )=189.246 E(PLAN)=13.494 | ------------------------------------------------------------------------------- NBONDS: found 7389 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=1772.788 E(kin)=641.056 temperature=317.670 | | Etotal =1131.732 grad(E)=65.121 E(BOND)=199.065 E(ANGL)=433.474 | | E(DIHE)=0.000 E(IMPR)=84.595 E(VDW )=231.151 E(CDIH)=7.963 | | E(NOE )=160.679 E(PLAN)=14.806 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 -0.00002 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.05890 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> 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 =622.666 grad(E)=8.622 E(BOND)=21.965 E(ANGL)=186.018 | | E(DIHE)=0.000 E(IMPR)=24.207 E(VDW )=225.865 E(CDIH)=5.727 | | E(NOE )=144.805 E(PLAN)=14.079 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =587.024 grad(E)=2.869 E(BOND)=15.574 E(ANGL)=169.255 | | E(DIHE)=0.000 E(IMPR)=18.721 E(VDW )=223.940 E(CDIH)=5.654 | | E(NOE )=140.661 E(PLAN)=13.219 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0000 ----------------------- | Etotal =576.818 grad(E)=2.735 E(BOND)=15.075 E(ANGL)=162.981 | | E(DIHE)=0.000 E(IMPR)=16.933 E(VDW )=227.686 E(CDIH)=6.568 | | E(NOE )=135.446 E(PLAN)=12.129 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0001 ----------------------- | Etotal =570.607 grad(E)=1.897 E(BOND)=14.518 E(ANGL)=158.112 | | E(DIHE)=0.000 E(IMPR)=16.318 E(VDW )=228.200 E(CDIH)=6.187 | | E(NOE )=135.741 E(PLAN)=11.530 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0000 ----------------------- | Etotal =566.840 grad(E)=1.799 E(BOND)=14.566 E(ANGL)=157.338 | | E(DIHE)=0.000 E(IMPR)=15.901 E(VDW )=225.692 E(CDIH)=5.664 | | E(NOE )=136.574 E(PLAN)=11.105 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0001 ----------------------- | Etotal =564.033 grad(E)=1.108 E(BOND)=14.711 E(ANGL)=156.937 | | E(DIHE)=0.000 E(IMPR)=15.724 E(VDW )=223.015 E(CDIH)=5.286 | | E(NOE )=137.590 E(PLAN)=10.769 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0000 ----------------------- | Etotal =562.066 grad(E)=1.322 E(BOND)=14.433 E(ANGL)=155.780 | | E(DIHE)=0.000 E(IMPR)=15.394 E(VDW )=223.148 E(CDIH)=5.090 | | E(NOE )=137.614 E(PLAN)=10.609 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0001 ----------------------- | Etotal =560.347 grad(E)=0.974 E(BOND)=14.107 E(ANGL)=155.538 | | E(DIHE)=0.000 E(IMPR)=15.229 E(VDW )=223.410 E(CDIH)=5.200 | | E(NOE )=136.528 E(PLAN)=10.334 | ------------------------------------------------------------------------------- --------------- cycle= 225 ------ stepsize= 0.0000 ----------------------- | Etotal =558.823 grad(E)=1.185 E(BOND)=14.209 E(ANGL)=155.760 | | E(DIHE)=0.000 E(IMPR)=14.949 E(VDW )=222.400 E(CDIH)=5.365 | | E(NOE )=135.783 E(PLAN)=10.357 | ------------------------------------------------------------------------------- --------------- cycle= 250 ------ stepsize= 0.0001 ----------------------- | Etotal =557.313 grad(E)=0.829 E(BOND)=14.223 E(ANGL)=155.836 | | E(DIHE)=0.000 E(IMPR)=14.714 E(VDW )=221.996 E(CDIH)=5.343 | | E(NOE )=134.909 E(PLAN)=10.293 | ------------------------------------------------------------------------------- NBONDS: found 7379 intra-atom interactions --------------- cycle= 275 ------ stepsize= 0.0000 ----------------------- | Etotal =556.169 grad(E)=1.067 E(BOND)=14.122 E(ANGL)=154.809 | | E(DIHE)=0.000 E(IMPR)=14.690 E(VDW )=221.865 E(CDIH)=5.179 | | E(NOE )=135.379 E(PLAN)=10.126 | ------------------------------------------------------------------------------- --------------- cycle= 300 ------ stepsize= 0.0001 ----------------------- | Etotal =554.988 grad(E)=0.794 E(BOND)=14.240 E(ANGL)=153.302 | | E(DIHE)=0.000 E(IMPR)=14.605 E(VDW )=222.475 E(CDIH)=4.925 | | E(NOE )=135.356 E(PLAN)=10.086 | ------------------------------------------------------------------------------- --------------- cycle= 325 ------ stepsize= 0.0000 ----------------------- | Etotal =554.066 grad(E)=0.908 E(BOND)=14.080 E(ANGL)=151.677 | | E(DIHE)=0.000 E(IMPR)=14.942 E(VDW )=223.188 E(CDIH)=4.762 | | E(NOE )=135.471 E(PLAN)=9.947 | ------------------------------------------------------------------------------- --------------- cycle= 350 ------ stepsize= 0.0001 ----------------------- | Etotal =553.263 grad(E)=0.925 E(BOND)=14.084 E(ANGL)=151.546 | | E(DIHE)=0.000 E(IMPR)=15.063 E(VDW )=223.688 E(CDIH)=4.464 | | E(NOE )=134.592 E(PLAN)=9.827 | ------------------------------------------------------------------------------- --------------- cycle= 375 ------ stepsize= 0.0000 ----------------------- | Etotal =552.615 grad(E)=0.857 E(BOND)=14.023 E(ANGL)=152.073 | | E(DIHE)=0.000 E(IMPR)=14.969 E(VDW )=223.542 E(CDIH)=4.293 | | E(NOE )=133.977 E(PLAN)=9.738 | ------------------------------------------------------------------------------- --------------- cycle= 400 ------ stepsize= 0.0001 ----------------------- | Etotal =551.918 grad(E)=0.892 E(BOND)=14.150 E(ANGL)=151.852 | | E(DIHE)=0.000 E(IMPR)=15.214 E(VDW )=223.345 E(CDIH)=4.156 | | E(NOE )=133.678 E(PLAN)=9.522 | ------------------------------------------------------------------------------- --------------- cycle= 425 ------ stepsize= 0.0000 ----------------------- | Etotal =551.173 grad(E)=0.954 E(BOND)=14.044 E(ANGL)=150.852 | | E(DIHE)=0.000 E(IMPR)=15.411 E(VDW )=224.602 E(CDIH)=3.861 | | E(NOE )=133.001 E(PLAN)=9.401 | ------------------------------------------------------------------------------- --------------- cycle= 450 ------ stepsize= 0.0001 ----------------------- | Etotal =550.149 grad(E)=0.649 E(BOND)=14.101 E(ANGL)=150.198 | | E(DIHE)=0.000 E(IMPR)=15.548 E(VDW )=225.443 E(CDIH)=3.435 | | E(NOE )=131.968 E(PLAN)=9.456 | ------------------------------------------------------------------------------- --------------- cycle= 475 ------ stepsize= 0.0000 ----------------------- | Etotal =549.412 grad(E)=0.800 E(BOND)=13.923 E(ANGL)=150.259 | | E(DIHE)=0.000 E(IMPR)=15.323 E(VDW )=224.733 E(CDIH)=3.489 | | E(NOE )=132.235 E(PLAN)=9.451 | ------------------------------------------------------------------------------- --------------- cycle= 500 ------ stepsize= 0.0001 ----------------------- | Etotal =548.781 grad(E)=0.770 E(BOND)=13.929 E(ANGL)=150.475 | | E(DIHE)=0.000 E(IMPR)=15.386 E(VDW )=223.910 E(CDIH)=3.621 | | E(NOE )=131.911 E(PLAN)=9.550 | ------------------------------------------------------------------------------- --------------- cycle= 525 ------ stepsize= 0.0000 ----------------------- | Etotal =548.260 grad(E)=0.684 E(BOND)=13.778 E(ANGL)=150.890 | | E(DIHE)=0.000 E(IMPR)=15.146 E(VDW )=223.302 E(CDIH)=3.775 | | E(NOE )=131.791 E(PLAN)=9.578 | ------------------------------------------------------------------------------- --------------- cycle= 550 ------ stepsize= 0.0001 ----------------------- | Etotal =547.740 grad(E)=0.667 E(BOND)=13.728 E(ANGL)=151.263 | | E(DIHE)=0.000 E(IMPR)=15.018 E(VDW )=222.443 E(CDIH)=3.983 | | E(NOE )=131.829 E(PLAN)=9.476 | ------------------------------------------------------------------------------- --------------- cycle= 575 ------ stepsize= 0.0000 ----------------------- | Etotal =547.326 grad(E)=0.741 E(BOND)=13.634 E(ANGL)=151.538 | | E(DIHE)=0.000 E(IMPR)=14.928 E(VDW )=221.410 E(CDIH)=4.243 | | E(NOE )=132.184 E(PLAN)=9.389 | ------------------------------------------------------------------------------- --------------- cycle= 600 ------ stepsize= 0.0001 ----------------------- | Etotal =546.907 grad(E)=0.701 E(BOND)=13.654 E(ANGL)=151.875 | | E(DIHE)=0.000 E(IMPR)=14.679 E(VDW )=220.089 E(CDIH)=4.302 | | E(NOE )=133.044 E(PLAN)=9.265 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR>! Analyze and write out the final structure. X-PLOR> X-PLOR>print threshold=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 0 RMS deviation= 0.003 X-PLOR>evaluate ($rms_bond=$result) EVALUATE: symbol $RMS_BOND set to 0.289311E-02 (real) X-PLOR>evaluate ($v_bond=$violations) EVALUATE: symbol $V_BOND set to 0.000000E+00 (real) X-PLOR>print threshold=5 angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. (A 9 C4' |A 9 C3' |A 9 O3' ) 116.470 110.500 5.970 4.832 445.032 (A 9 C2' |A 9 C3' |A 9 O3' ) 105.852 111.000 -5.148 3.098 383.726 (A 10 O4' |A 10 C1' |A 10 C2' ) 100.515 106.400 -5.885 5.920 561.212 (A 11 C5' |A 11 C4' |A 11 O4' ) 115.053 109.200 5.853 5.857 561.212 (A 11 O4' |A 11 C4' |A 11 C3' ) 97.621 105.500 -7.879 10.613 561.212 Number of violations greater 5.000: 5 RMS deviation= 0.840 X-PLOR>evaluate ($rms_angl=$result) EVALUATE: symbol $RMS_ANGL set to 0.840282 (real) X-PLOR>evaluate ($v_angl=$violations) EVALUATE: symbol $V_ANGL set to 5.00000 (real) X-PLOR>print threshold=15 dihedrals CODDIH: dihedral type-based parameters retrieved (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 15.000: 0 X-PLOR>evaluate ($rms_dihe=$result) EVALUATE: symbol $RMS_DIHE set to 0.000000E+00 (real) X-PLOR>evaluate ($v_dihe=$violations) EVALUATE: symbol $V_DIHE set to 0.000000E+00 (real) X-PLOR>print threshold=5 impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 0 RMS deviation= 0.383 X-PLOR>evaluate ($rms_impr=$result) EVALUATE: symbol $RMS_IMPR set to 0.382529 (real) X-PLOR>evaluate ($v_impr=$violations) EVALUATE: symbol $V_IMPR set to 0.000000E+00 (real) X-PLOR>print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 100.000 AVERage=center POTEntial=square-well SQCOnstant= 1.000 SQEXponent= 2 SQOFfset= 0.000 ======================================== set-i-atoms A 9 URI H1' set-j-atoms A 10 CYT H2' R= 5.326 NOE= 4.00 (- 1.00/+ 1.00) Delta= -0.326 E(NOE)= 10.611 ======================================== set-i-atoms A 9 URI H2' set-j-atoms A 11 ADE H8 R= 4.248 NOE= 3.00 (- 1.00/+ 1.00) Delta= -0.248 E(NOE)= 6.132 ======================================== set-i-atoms A 10 CYT H6 set-j-atoms A 11 ADE H8 R= 2.733 NOE= 4.00 (- 1.00/+ 1.00) Delta= 0.267 E(NOE)= 7.131 ======================================== set-i-atoms A 10 CYT H3' set-j-atoms A 11 ADE H8 R= 3.617 NOE= 2.40 (- 0.60/+ 0.60) Delta= -0.617 E(NOE)= 38.099 ======================================== set-i-atoms A 11 ADE H8 set-j-atoms A 11 ADE H3' R= 3.313 NOE= 2.40 (- 0.60/+ 0.60) Delta= -0.313 E(NOE)= 9.801 ======================================== set-i-atoms A 12 URI H6 set-j-atoms A 12 URI H3' R= 4.320 NOE= 3.00 (- 1.00/+ 1.00) Delta= -0.320 E(NOE)= 10.257 ======================================== set-i-atoms A 12 URI H1' set-j-atoms A 13 ADE H8 R= 5.259 NOE= 4.00 (- 1.00/+ 1.00) Delta= -0.259 E(NOE)= 6.715 NOEPRI: RMS diff. = 0.038, #(violat.> 0.2)= 7 of 928 NOEs NOEPRI: RMS diff. class NIL = 0.038, #(viol.> 0.2)= 7 of 928 NOEs X-PLOR>evaluate ($rms_noe=$result) EVALUATE: symbol $RMS_NOE set to 0.378638E-01 (real) X-PLOR>evaluate ($v_noe=$violations) EVALUATE: symbol $V_NOE set to 7.00000 (real) X-PLOR>print threshold=5 cdih Total number of dihedral angle restraints= 203 overall scale = 800.0000 Number of dihedral angle restraints= 203 Number of violations greater than 5.000: 0 RMS deviation= 0.295 X-PLOR>evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.294896 (real) X-PLOR>evaluate ($v_cdih=$violations) EVALUATE: symbol $V_CDIH set to 0.000000E+00 (real) X-PLOR> X-PLOR>set echo=off message=off end Energy: bond 13.6538, angle 151.875, dihedral 0, improper 14.6787, NOE 133.044, c-dihedral 4.30209, planar 9.2648, VdW 220.089, total 546.907 RMSD: bond 2.893107E-03, angle 0.840282, dihedral 0, improper 0.382529, NOE 3.78638E-02, c-dihedral 0.294896 Violations: bond 0, angle 5, dihedral 0, improper 0, NOE 7, c-dihedral 0 Handedness -1, enantiomer discrimination 31289.9:5766.53 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= 534.6216 s X-PLOR: entry time at 18:54:48 16-Aug-96 X-PLOR: exit time at 19:03:49 16-Aug-96