X-PLOR: V3.840 user: on: Alpha/OSF at: 17-Aug-96 18:29:34 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=111204.778656006 SET> end ! Use 'xplor -s' X-PLOR> X-PLOR>set echo=off message=off end ! Normal use REMARKS FILENAME="/sgi/people/dcs/ws/xplor/italy2.4x/rsf.inp" REMARKS DATE:27-Apr-96 13:37:21 created by user: XPLOR: current counts (number in parenthesis is maximum) NATOM= 677(MAXA= 96000) NBOND= 728(MAXB= 96000) NTHETA= 1299(MAXT= 144000) NGRP= 218(MAXGRP= 96000) NPHI= 0(MAXP= 180000) NIMPHI= 461(MAXIMP= 96000) NDON= 68(MAXPAD= 24000) NACC= 105(MAXPAD= 24000) NNB= 63(MAXNB= 18000) NOE: allocating space for 1000 restraints. XREFIN: allocating space for 300 assignments. X-PLOR> X-PLOR>vector do (fbeta=10) (all) ! Friction coeff. for MD heatbath, in 1/ps. SELRPN: 677 atoms have been selected out of 677 X-PLOR>vector do (mass=100) (all) ! Uniform heavy masses to speed MD. SELRPN: 677 atoms have been selected out of 677 X-PLOR> X-PLOR>noe ! Parameters for NOE effective energy term. NOE> ceiling=1000 NOE> averaging * cent NOE> potential * square NOE> sqconstant * 1 NOE> sqexponent * 2 NOE> scale * 100 ! Constant NOE scale throughout the protocol. NOE>end X-PLOR> X-PLOR>parameter ! Parameters for the repulsive energy term. PARRDR> nbonds NBDSET> repel=0.5 ! Initial value for repel--modified later. NBDSET> rexp=2 NBDSET> irexp=2 NBDSET> rcon=1 NBDSET> nbxmod=-2 ! Initial value for nbxmod--modified later. NBDSET> wmin=0.01 NBDSET> cutnb=4.5 NBDSET> ctonnb=2.99 NBDSET> ctofnb=3 NBDSET> tolerance=0.5 NBDSET> end PARRDR>end X-PLOR> X-PLOR>! Test for the correct enantiomer; if you want to bypass this test because X-PLOR>! the substructures were tested previously, simply remove the -1 from the X-PLOR>! next statement. X-PLOR> X-PLOR>for $image in (1 -1) loop imag FOR LOOP: symbol IMAGE set to 1.00000 (real) X-PLOR> X-PLOR> coordinates initialize end COOR: selected main coordinates initialized X-PLOR> coordinates @dg.pdb ! END in PDB file ASSFIL: file /csb/pbm/0/dcs/ws/xplor/italy2/dg.pdb opened. COOR>REMARK FILENAME="/csb/pbm/0/dcs/ws/xplor/italy2/dg.pdb" COOR>REMARK DATE:17-Aug-96 18:29:33 created by user: COOR>ATOM 1 P GUA 1 12.355 4.528 -7.826 1.00 0.00 A COOR>ATOM 2 O1P GUA 1 11.537 6.138 -8.647 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 = 2.6876 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.6779 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.0126 R.m.s. diff. between fitted set and comp. set for selected atoms = 1.8014 R.m.s. diff. between fitted set and comp. set for selected atoms = 1.8765 R.m.s. diff. between fitted set and comp. set for selected atoms = 1.9310 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.3112 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.1767 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.7343 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.9109 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.6103 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.3320 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.3384 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.2196 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.4811 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.0865 R.m.s. diff. between fitted set and comp. set for selected atoms = 1.6145 R.m.s. diff. between fitted set and comp. set for selected atoms = 1.9297 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.4719 R.m.s. diff. between fitted set and comp. set for selected atoms = 1.9578 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.7137 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 15821 intra-atom interactions NBONDS: found 15899 intra-atom interactions NBONDS: found 15964 intra-atom interactions NBONDS: found 16031 intra-atom interactions NBONDS: found 16080 intra-atom interactions NBONDS: found 16100 intra-atom interactions --------------- cycle= 10 ------ stepsize= 0.0002 ----------------------- | Etotal =121352.022 grad(E)=412.435 E(BOND)=19358.874 E(VDW )=13994.799 | | E(CDIH)=4706.339 E(NOE )=82789.348 E(PLAN)=502.663 | ------------------------------------------------------------------------------- NBONDS: found 16179 intra-atom interactions NBONDS: found 16143 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0001 ----------------------- | Etotal =67566.747 grad(E)=189.260 E(BOND)=5106.677 E(VDW )=10483.126 | | E(CDIH)=3502.905 E(NOE )=48157.853 E(PLAN)=316.186 | ------------------------------------------------------------------------------- NBONDS: found 16096 intra-atom interactions NBONDS: found 16005 intra-atom interactions NBONDS: found 15941 intra-atom interactions --------------- cycle= 30 ------ stepsize= 0.0002 ----------------------- | Etotal =44683.649 grad(E)=179.741 E(BOND)=3314.898 E(VDW )=7392.882 | | E(CDIH)=2836.613 E(NOE )=30899.685 E(PLAN)=239.571 | ------------------------------------------------------------------------------- NBONDS: found 15815 intra-atom interactions NBONDS: found 15740 intra-atom interactions --------------- cycle= 40 ------ stepsize= 0.0002 ----------------------- | Etotal =33674.928 grad(E)=91.789 E(BOND)=1330.981 E(VDW )=5822.427 | | E(CDIH)=2612.309 E(NOE )=23648.582 E(PLAN)=260.630 | ------------------------------------------------------------------------------- NBONDS: found 15640 intra-atom interactions NBONDS: found 15482 intra-atom interactions --------------- cycle= 50 ------ stepsize= 0.0002 ----------------------- | Etotal =27815.381 grad(E)=89.333 E(BOND)=1316.424 E(VDW )=4542.633 | | E(CDIH)=2306.206 E(NOE )=19376.071 E(PLAN)=274.047 | ------------------------------------------------------------------------------- NBONDS: found 15327 intra-atom interactions --------------- cycle= 60 ------ stepsize= 0.0002 ----------------------- | Etotal =22884.827 grad(E)=71.781 E(BOND)=744.774 E(VDW )=3091.753 | | E(CDIH)=2250.916 E(NOE )=16491.304 E(PLAN)=306.080 | ------------------------------------------------------------------------------- NBONDS: found 15183 intra-atom interactions --------------- cycle= 70 ------ stepsize= 0.0001 ----------------------- | Etotal =19679.211 grad(E)=45.908 E(BOND)=543.169 E(VDW )=2192.955 | | E(CDIH)=2196.328 E(NOE )=14427.870 E(PLAN)=318.890 | ------------------------------------------------------------------------------- NBONDS: found 15018 intra-atom interactions --------------- cycle= 80 ------ stepsize= 0.0002 ----------------------- | Etotal =17413.392 grad(E)=51.066 E(BOND)=597.754 E(VDW )=2058.940 | | E(CDIH)=1941.893 E(NOE )=12523.694 E(PLAN)=291.111 | ------------------------------------------------------------------------------- NBONDS: found 14860 intra-atom interactions NBONDS: found 14740 intra-atom interactions --------------- cycle= 90 ------ stepsize= 0.0002 ----------------------- | Etotal =15604.645 grad(E)=56.173 E(BOND)=621.795 E(VDW )=1903.892 | | E(CDIH)=1827.870 E(NOE )=10992.713 E(PLAN)=258.375 | ------------------------------------------------------------------------------- NBONDS: found 14625 intra-atom interactions NBONDS: found 14080 intra-atom interactions NBONDS: found 14548 intra-atom interactions --------------- cycle= 100 ------ stepsize= 0.0001 ----------------------- | Etotal =13884.737 grad(E)=39.400 E(BOND)=423.806 E(VDW )=1710.374 | | E(CDIH)=1542.320 E(NOE )=9975.234 E(PLAN)=233.003 | ------------------------------------------------------------------------------- NBONDS: found 14478 intra-atom interactions NBONDS: found 14289 intra-atom interactions NBONDS: found 14458 intra-atom interactions --------------- cycle= 110 ------ stepsize= 0.0001 ----------------------- | Etotal =12325.998 grad(E)=38.075 E(BOND)=398.031 E(VDW )=1384.465 | | E(CDIH)=1271.906 E(NOE )=9053.315 E(PLAN)=218.281 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= 0.0000 ----------------------- | Etotal =12086.919 grad(E)=28.398 E(BOND)=317.311 E(VDW )=1346.139 | | E(CDIH)=1242.486 E(NOE )=8962.353 E(PLAN)=218.630 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= 0.0000 ----------------------- | Etotal =12229.524 grad(E)=46.289 E(BOND)=316.953 E(VDW )=1345.883 | | E(CDIH)=1386.277 E(NOE )=8961.774 E(PLAN)=218.637 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= 0.0000 ----------------------- | Etotal =12085.569 grad(E)=28.439 E(BOND)=316.955 E(VDW )=1345.884 | | E(CDIH)=1242.317 E(NOE )=8961.776 E(PLAN)=218.637 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0000 ----------------------- | Etotal =12229.528 grad(E)=46.289 E(BOND)=316.955 E(VDW )=1345.884 | | E(CDIH)=1386.276 E(NOE )=8961.776 E(PLAN)=218.637 | ------------------------------------------------------------------------------- %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 14419 intra-atom interactions NBONDS: found 14394 intra-atom interactions --------------- cycle= 10 ------ stepsize= 0.0001 ----------------------- | Etotal =112147.885 grad(E)=362.961 E(BOND)=14710.203 E(ANGL)=77532.169 | | E(VDW )=3284.278 E(CDIH)=2674.180 E(NOE )=13586.518 E(PLAN)=360.536 | ------------------------------------------------------------------------------- NBONDS: found 14350 intra-atom interactions NBONDS: found 14271 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0001 ----------------------- | Etotal =71428.283 grad(E)=176.130 E(BOND)=5304.729 E(ANGL)=40997.371 | | E(VDW )=3919.027 E(CDIH)=3200.173 E(NOE )=17594.572 E(PLAN)=412.413 | ------------------------------------------------------------------------------- NBONDS: found 14201 intra-atom interactions --------------- cycle= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =59274.961 grad(E)=109.604 E(BOND)=3526.807 E(ANGL)=29810.068 | | E(VDW )=3779.421 E(CDIH)=3430.215 E(NOE )=18329.215 E(PLAN)=399.234 | ------------------------------------------------------------------------------- NBONDS: found 14124 intra-atom interactions NBONDS: found 14022 intra-atom interactions --------------- cycle= 40 ------ stepsize= 0.0001 ----------------------- | Etotal =51791.205 grad(E)=114.184 E(BOND)=2428.031 E(ANGL)=22914.733 | | E(VDW )=3773.139 E(CDIH)=3459.606 E(NOE )=18808.358 E(PLAN)=407.338 | ------------------------------------------------------------------------------- NBONDS: found 13941 intra-atom interactions --------------- cycle= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =47023.922 grad(E)=73.257 E(BOND)=2199.494 E(ANGL)=19118.721 | | E(VDW )=3427.754 E(CDIH)=3646.248 E(NOE )=18210.952 E(PLAN)=420.752 | ------------------------------------------------------------------------------- NBONDS: found 13828 intra-atom interactions --------------- cycle= 60 ------ stepsize= 0.0001 ----------------------- | Etotal =44167.659 grad(E)=77.184 E(BOND)=2114.968 E(ANGL)=17436.117 | | E(VDW )=3061.465 E(CDIH)=3748.689 E(NOE )=17377.069 E(PLAN)=429.351 | ------------------------------------------------------------------------------- NBONDS: found 13740 intra-atom interactions NBONDS: found 13658 intra-atom interactions --------------- cycle= 70 ------ stepsize= 0.0001 ----------------------- | Etotal =41463.762 grad(E)=60.458 E(BOND)=1896.730 E(ANGL)=15579.558 | | E(VDW )=2686.195 E(CDIH)=3739.785 E(NOE )=17110.784 E(PLAN)=450.710 | ------------------------------------------------------------------------------- NBONDS: found 13580 intra-atom interactions --------------- cycle= 80 ------ stepsize= 0.0001 ----------------------- | Etotal =39416.031 grad(E)=52.102 E(BOND)=1683.564 E(ANGL)=14660.210 | | E(VDW )=2326.019 E(CDIH)=3708.657 E(NOE )=16576.625 E(PLAN)=460.957 | ------------------------------------------------------------------------------- NBONDS: found 13475 intra-atom interactions NBONDS: found 13434 intra-atom interactions --------------- cycle= 90 ------ stepsize= 0.0001 ----------------------- | Etotal =37384.514 grad(E)=50.440 E(BOND)=1590.027 E(ANGL)=13397.381 | | E(VDW )=2293.077 E(CDIH)=3706.127 E(NOE )=15921.304 E(PLAN)=476.598 | ------------------------------------------------------------------------------- NBONDS: found 13362 intra-atom interactions --------------- cycle= 100 ------ stepsize= 0.0001 ----------------------- | Etotal =36066.029 grad(E)=54.836 E(BOND)=1482.408 E(ANGL)=12969.772 | | E(VDW )=2246.792 E(CDIH)=3607.703 E(NOE )=15271.991 E(PLAN)=487.363 | ------------------------------------------------------------------------------- NBONDS: found 13268 intra-atom interactions --------------- cycle= 110 ------ stepsize= 0.0001 ----------------------- | Etotal =34956.829 grad(E)=43.172 E(BOND)=1516.057 E(ANGL)=12535.500 | | E(VDW )=2234.552 E(CDIH)=3482.088 E(NOE )=14702.849 E(PLAN)=485.784 | ------------------------------------------------------------------------------- NBONDS: found 13205 intra-atom interactions --------------- cycle= 120 ------ stepsize= 0.0001 ----------------------- | Etotal =33976.279 grad(E)=38.972 E(BOND)=1489.589 E(ANGL)=12183.041 | | E(VDW )=2198.060 E(CDIH)=3413.689 E(NOE )=14206.564 E(PLAN)=485.335 | ------------------------------------------------------------------------------- NBONDS: found 13143 intra-atom interactions --------------- cycle= 130 ------ stepsize= 0.0001 ----------------------- | Etotal =33112.752 grad(E)=38.400 E(BOND)=1444.967 E(ANGL)=11811.120 | | E(VDW )=2200.529 E(CDIH)=3396.668 E(NOE )=13782.439 E(PLAN)=477.028 | ------------------------------------------------------------------------------- NBONDS: found 13118 intra-atom interactions NBONDS: found 13022 intra-atom interactions --------------- cycle= 140 ------ stepsize= 0.0001 ----------------------- | Etotal =32342.423 grad(E)=37.235 E(BOND)=1423.289 E(ANGL)=11299.827 | | E(VDW )=2204.801 E(CDIH)=3401.957 E(NOE )=13549.065 E(PLAN)=463.483 | ------------------------------------------------------------------------------- NBONDS: found 12926 intra-atom interactions --------------- cycle= 150 ------ stepsize= 0.0001 ----------------------- | Etotal =31633.761 grad(E)=32.767 E(BOND)=1353.350 E(ANGL)=11057.528 | | E(VDW )=2035.981 E(CDIH)=3377.808 E(NOE )=13352.158 E(PLAN)=456.936 | ------------------------------------------------------------------------------- NBONDS: found 12851 intra-atom interactions --------------- cycle= 160 ------ stepsize= 0.0001 ----------------------- | Etotal =30957.878 grad(E)=38.950 E(BOND)=1289.892 E(ANGL)=10657.249 | | E(VDW )=1992.279 E(CDIH)=3315.214 E(NOE )=13241.575 E(PLAN)=461.670 | ------------------------------------------------------------------------------- NBONDS: found 12762 intra-atom interactions --------------- cycle= 170 ------ stepsize= 0.0001 ----------------------- | Etotal =30259.344 grad(E)=34.449 E(BOND)=1205.611 E(ANGL)=10302.959 | | E(VDW )=1904.626 E(CDIH)=3184.734 E(NOE )=13196.904 E(PLAN)=464.511 | ------------------------------------------------------------------------------- NBONDS: found 12704 intra-atom interactions --------------- cycle= 180 ------ stepsize= 0.0001 ----------------------- | Etotal =29600.277 grad(E)=33.645 E(BOND)=1156.766 E(ANGL)=10068.784 | | E(VDW )=1746.989 E(CDIH)=3087.673 E(NOE )=13113.657 E(PLAN)=426.408 | ------------------------------------------------------------------------------- NBONDS: found 12628 intra-atom interactions --------------- cycle= 190 ------ stepsize= 0.0001 ----------------------- | Etotal =29000.647 grad(E)=34.425 E(BOND)=1090.547 E(ANGL)=10012.549 | | E(VDW )=1612.421 E(CDIH)=2969.618 E(NOE )=12931.941 E(PLAN)=383.572 | ------------------------------------------------------------------------------- NBONDS: found 12568 intra-atom interactions --------------- cycle= 200 ------ stepsize= 0.0001 ----------------------- | Etotal =28552.314 grad(E)=28.193 E(BOND)=1096.191 E(ANGL)=9764.352 | | E(VDW )=1622.112 E(CDIH)=2894.334 E(NOE )=12807.535 E(PLAN)=367.789 | ------------------------------------------------------------------------------- NBONDS: found 12521 intra-atom interactions --------------- cycle= 210 ------ stepsize= 0.0001 ----------------------- | Etotal =28025.512 grad(E)=25.755 E(BOND)=1090.609 E(ANGL)=9460.260 | | E(VDW )=1615.133 E(CDIH)=2838.255 E(NOE )=12667.719 E(PLAN)=353.535 | ------------------------------------------------------------------------------- NBONDS: found 12433 intra-atom interactions --------------- cycle= 220 ------ stepsize= 0.0001 ----------------------- | Etotal =27633.793 grad(E)=23.834 E(BOND)=1064.546 E(ANGL)=9307.324 | | E(VDW )=1607.051 E(CDIH)=2773.377 E(NOE )=12535.210 E(PLAN)=346.285 | ------------------------------------------------------------------------------- NBONDS: found 12411 intra-atom interactions --------------- cycle= 230 ------ stepsize= 0.0001 ----------------------- | Etotal =27231.062 grad(E)=25.677 E(BOND)=1199.818 E(ANGL)=9231.489 | | E(VDW )=1506.928 E(CDIH)=2708.497 E(NOE )=12235.006 E(PLAN)=349.326 | ------------------------------------------------------------------------------- NBONDS: found 12393 intra-atom interactions --------------- cycle= 240 ------ stepsize= 0.0001 ----------------------- | Etotal =26686.554 grad(E)=34.092 E(BOND)=1101.103 E(ANGL)=9137.827 | | E(VDW )=1399.331 E(CDIH)=2542.953 E(NOE )=12126.672 E(PLAN)=378.669 | ------------------------------------------------------------------------------- NBONDS: found 12369 intra-atom interactions NBONDS: found 12307 intra-atom interactions --------------- cycle= 250 ------ stepsize= 0.0001 ----------------------- | Etotal =26216.694 grad(E)=39.848 E(BOND)=1057.012 E(ANGL)=9103.554 | | E(VDW )=1363.815 E(CDIH)=2443.777 E(NOE )=11838.039 E(PLAN)=410.496 | ------------------------------------------------------------------------------- NBONDS: found 12295 intra-atom interactions --------------- cycle= 260 ------ stepsize= 0.0001 ----------------------- | Etotal =25595.357 grad(E)=31.541 E(BOND)=1030.904 E(ANGL)=9004.909 | | E(VDW )=1375.583 E(CDIH)=2368.074 E(NOE )=11403.143 E(PLAN)=412.744 | ------------------------------------------------------------------------------- NBONDS: found 12279 intra-atom interactions NBONDS: found 12220 intra-atom interactions --------------- cycle= 270 ------ stepsize= 0.0001 ----------------------- | Etotal =25021.257 grad(E)=27.702 E(BOND)=952.029 E(ANGL)=9006.953 | | E(VDW )=1395.244 E(CDIH)=2285.278 E(NOE )=10975.278 E(PLAN)=406.475 | ------------------------------------------------------------------------------- NBONDS: found 12147 intra-atom interactions --------------- cycle= 280 ------ stepsize= 0.0001 ----------------------- | Etotal =23939.653 grad(E)=45.032 E(BOND)=1048.480 E(ANGL)=8857.918 | | E(VDW )=1162.340 E(CDIH)=2179.370 E(NOE )=10309.123 E(PLAN)=382.422 | ------------------------------------------------------------------------------- NBONDS: found 12085 intra-atom interactions --------------- cycle= 290 ------ stepsize= 0.0001 ----------------------- | Etotal =22770.879 grad(E)=32.065 E(BOND)=1006.713 E(ANGL)=8257.296 | | E(VDW )=1199.711 E(CDIH)=2055.750 E(NOE )=9885.977 E(PLAN)=365.431 | ------------------------------------------------------------------------------- NBONDS: found 12027 intra-atom interactions --------------- cycle= 300 ------ stepsize= 0.0001 ----------------------- | Etotal =21910.539 grad(E)=33.505 E(BOND)=977.961 E(ANGL)=7951.999 | | E(VDW )=1160.334 E(CDIH)=2016.470 E(NOE )=9433.929 E(PLAN)=369.846 | ------------------------------------------------------------------------------- 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= 362042462. ASSVEL: maxwell distribution CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.31874 -0.21247 -0.16986 ang. mom. [amu A/ps] : -83419.38120 56956.48082 -51272.56709 kin. ener. [Kcal/mol] : 14.20604 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODIMP: improper type-based parameters retrieved NBONDS: generating intra-molecular exclusion list with mode=-2 MAKINB: mode -2 found 728 exclusions and 0 interactions(1-4) NBONDS: found 11997 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=27795.780 E(kin)=5890.709 temperature=2919.093 | | Etotal =21905.071 grad(E)=87.036 E(BOND)=97.796 E(ANGL)=795.200 | | E(DIHE)=0.000 E(IMPR)=8031.496 E(VDW )=1160.334 E(CDIH)=2016.470 | | E(NOE )=9433.929 E(PLAN)=369.846 | ------------------------------------------------------------------------------- NBONDS: found 11963 intra-atom interactions NBONDS: found 11951 intra-atom interactions NBONDS: found 11931 intra-atom interactions NBONDS: found 11913 intra-atom interactions NBONDS: found 11896 intra-atom interactions NBONDS: found 11817 intra-atom interactions NBONDS: found 11771 intra-atom interactions NBONDS: found 11726 intra-atom interactions NBONDS: found 11665 intra-atom interactions NBONDS: found 11640 intra-atom interactions NBONDS: found 11603 intra-atom interactions NBONDS: found 11521 intra-atom interactions NBONDS: found 11500 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=23974.959 E(kin)=7253.696 temperature=3594.511 | | Etotal =16721.263 grad(E)=67.751 E(BOND)=2616.909 E(ANGL)=4000.417 | | E(DIHE)=0.000 E(IMPR)=2833.742 E(VDW )=485.635 E(CDIH)=1128.532 | | E(NOE )=5422.358 E(PLAN)=233.671 | ------------------------------------------------------------------------------- NBONDS: found 11488 intra-atom interactions NBONDS: found 11397 intra-atom interactions NBONDS: found 11359 intra-atom interactions NBONDS: found 11322 intra-atom interactions NBONDS: found 11264 intra-atom interactions NBONDS: found 11224 intra-atom interactions NBONDS: found 11166 intra-atom interactions NBONDS: found 11088 intra-atom interactions NBONDS: found 10986 intra-atom interactions NBONDS: found 10946 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=19754.668 E(kin)=6723.520 temperature=3331.787 | | Etotal =13031.148 grad(E)=63.787 E(BOND)=2558.283 E(ANGL)=3345.099 | | E(DIHE)=0.000 E(IMPR)=2376.051 E(VDW )=275.234 E(CDIH)=862.565 | | E(NOE )=3481.488 E(PLAN)=132.428 | ------------------------------------------------------------------------------- NBONDS: found 10920 intra-atom interactions NBONDS: found 10905 intra-atom interactions NBONDS: found 10897 intra-atom interactions NBONDS: found 10849 intra-atom interactions NBONDS: found 10785 intra-atom interactions NBONDS: found 10717 intra-atom interactions NBONDS: found 10671 intra-atom interactions NBONDS: found 10590 intra-atom interactions NBONDS: found 10539 intra-atom interactions NBONDS: found 10463 intra-atom interactions NBONDS: found 10439 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=17459.920 E(kin)=6636.819 temperature=3288.822 | | Etotal =10823.102 grad(E)=59.655 E(BOND)=1856.627 E(ANGL)=3375.712 | | E(DIHE)=0.000 E(IMPR)=1873.934 E(VDW )=174.485 E(CDIH)=778.822 | | E(NOE )=2695.743 E(PLAN)=67.778 | ------------------------------------------------------------------------------- NBONDS: found 10363 intra-atom interactions NBONDS: found 10311 intra-atom interactions NBONDS: found 10283 intra-atom interactions NBONDS: found 10346 intra-atom interactions NBONDS: found 10324 intra-atom interactions NBONDS: found 10270 intra-atom interactions NBONDS: found 10257 intra-atom interactions NBONDS: found 10247 intra-atom interactions NBONDS: found 10196 intra-atom interactions NBONDS: found 10175 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=15956.132 E(kin)=6364.450 temperature=3153.852 | | Etotal =9591.683 grad(E)=59.854 E(BOND)=1832.396 E(ANGL)=3173.007 | | E(DIHE)=0.000 E(IMPR)=1607.708 E(VDW )=130.434 E(CDIH)=366.944 | | E(NOE )=2441.132 E(PLAN)=40.062 | ------------------------------------------------------------------------------- NBONDS: found 10166 intra-atom interactions NBONDS: found 10147 intra-atom interactions NBONDS: found 10126 intra-atom interactions NBONDS: found 10083 intra-atom interactions NBONDS: found 10084 intra-atom interactions NBONDS: found 10065 intra-atom interactions NBONDS: found 10041 intra-atom interactions NBONDS: found 10007 intra-atom interactions NBONDS: found 10019 intra-atom interactions NBONDS: found 10031 intra-atom interactions NBONDS: found 10040 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=15294.434 E(kin)=6063.566 temperature=3004.751 | | Etotal =9230.868 grad(E)=59.134 E(BOND)=1797.719 E(ANGL)=2972.077 | | E(DIHE)=0.000 E(IMPR)=1738.621 E(VDW )=111.995 E(CDIH)=383.607 | | E(NOE )=2147.133 E(PLAN)=79.715 | ------------------------------------------------------------------------------- NBONDS: found 10045 intra-atom interactions NBONDS: found 10061 intra-atom interactions NBONDS: found 10029 intra-atom interactions NBONDS: found 10053 intra-atom interactions NBONDS: found 10055 intra-atom interactions NBONDS: found 10107 intra-atom interactions NBONDS: found 10109 intra-atom interactions NBONDS: found 10140 intra-atom interactions NBONDS: found 10189 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=15385.459 E(kin)=6097.838 temperature=3021.735 | | Etotal =9287.621 grad(E)=59.413 E(BOND)=1758.906 E(ANGL)=2718.591 | | E(DIHE)=0.000 E(IMPR)=1691.654 E(VDW )=107.134 E(CDIH)=591.439 | | E(NOE )=2329.105 E(PLAN)=90.792 | ------------------------------------------------------------------------------- NBONDS: found 10242 intra-atom interactions NBONDS: found 10202 intra-atom interactions NBONDS: found 10190 intra-atom interactions NBONDS: found 10188 intra-atom interactions NBONDS: found 10171 intra-atom interactions NBONDS: found 10096 intra-atom interactions NBONDS: found 10023 intra-atom interactions NBONDS: found 9991 intra-atom interactions NBONDS: found 9960 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=15654.611 E(kin)=5905.431 temperature=2926.389 | | Etotal =9749.180 grad(E)=61.676 E(BOND)=1722.417 E(ANGL)=3129.388 | | E(DIHE)=0.000 E(IMPR)=1747.492 E(VDW )=57.743 E(CDIH)=365.067 | | E(NOE )=2603.723 E(PLAN)=123.350 | ------------------------------------------------------------------------------- NBONDS: found 9912 intra-atom interactions NBONDS: found 9873 intra-atom interactions NBONDS: found 9918 intra-atom interactions NBONDS: found 9900 intra-atom interactions CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> constraints inter (all) (all) weights * 0.2 dihe 0.1 impr 0.1 vdw 20 end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep1 time=$high_timestep iasvel=current firstt=$init_t DYNAmics> tcoup=true tbath=$init_t nprint=100 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 NBONDS: generating intra-molecular exclusion list with mode=-2 MAKINB: mode -2 found 728 exclusions and 0 interactions(1-4) NBONDS: found 9925 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=22284.280 E(kin)=5964.377 temperature=2955.599 | | Etotal =16319.903 grad(E)=116.466 E(BOND)=3893.250 E(ANGL)=5965.614 | | E(DIHE)=0.000 E(IMPR)=3189.141 E(VDW )=115.502 E(CDIH)=407.885 | | E(NOE )=2629.406 E(PLAN)=119.107 | ------------------------------------------------------------------------------- NBONDS: found 9920 intra-atom interactions NBONDS: found 9888 intra-atom interactions NBONDS: found 9921 intra-atom interactions NBONDS: found 9905 intra-atom interactions NBONDS: found 9915 intra-atom interactions NBONDS: found 9895 intra-atom interactions NBONDS: found 9877 intra-atom interactions NBONDS: found 9835 intra-atom interactions NBONDS: found 9732 intra-atom interactions NBONDS: found 9663 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=18343.286 E(kin)=6463.704 temperature=3203.037 | | Etotal =11879.583 grad(E)=89.613 E(BOND)=2273.260 E(ANGL)=4000.089 | | E(DIHE)=0.000 E(IMPR)=1969.140 E(VDW )=149.620 E(CDIH)=473.235 | | E(NOE )=2937.264 E(PLAN)=76.975 | ------------------------------------------------------------------------------- NBONDS: found 9627 intra-atom interactions NBONDS: found 9527 intra-atom interactions NBONDS: found 9517 intra-atom interactions NBONDS: found 9483 intra-atom interactions NBONDS: found 9523 intra-atom interactions NBONDS: found 9533 intra-atom interactions NBONDS: found 9578 intra-atom interactions NBONDS: found 9635 intra-atom interactions NBONDS: found 9675 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=17214.735 E(kin)=6378.540 temperature=3160.835 | | Etotal =10836.195 grad(E)=85.342 E(BOND)=1921.040 E(ANGL)=3744.723 | | E(DIHE)=0.000 E(IMPR)=1863.929 E(VDW )=189.884 E(CDIH)=376.532 | | E(NOE )=2685.320 E(PLAN)=54.766 | ------------------------------------------------------------------------------- NBONDS: found 9651 intra-atom interactions NBONDS: found 9706 intra-atom interactions NBONDS: found 9751 intra-atom interactions NBONDS: found 9763 intra-atom interactions NBONDS: found 9782 intra-atom interactions NBONDS: found 9799 intra-atom interactions NBONDS: found 9794 intra-atom interactions NBONDS: found 9788 intra-atom interactions NBONDS: found 9801 intra-atom interactions NBONDS: found 9767 intra-atom interactions NBONDS: found 9761 intra-atom interactions NBONDS: found 9731 intra-atom interactions NBONDS: found 9720 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=15663.602 E(kin)=7104.092 temperature=3520.376 | | Etotal =8559.510 grad(E)=80.054 E(BOND)=1832.964 E(ANGL)=3186.868 | | E(DIHE)=0.000 E(IMPR)=1477.935 E(VDW )=122.646 E(CDIH)=370.895 | | E(NOE )=1475.884 E(PLAN)=92.319 | ------------------------------------------------------------------------------- NBONDS: found 9680 intra-atom interactions NBONDS: found 9683 intra-atom interactions NBONDS: found 9653 intra-atom interactions NBONDS: found 9691 intra-atom interactions NBONDS: found 9711 intra-atom interactions NBONDS: found 9719 intra-atom interactions NBONDS: found 9738 intra-atom interactions NBONDS: found 9753 intra-atom interactions NBONDS: found 9720 intra-atom interactions NBONDS: found 9691 intra-atom interactions NBONDS: found 9735 intra-atom interactions NBONDS: found 9780 intra-atom interactions NBONDS: found 9823 intra-atom interactions NBONDS: found 9858 intra-atom interactions NBONDS: found 9877 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=13821.825 E(kin)=6163.418 temperature=3054.232 | | Etotal =7658.408 grad(E)=82.333 E(BOND)=1781.951 E(ANGL)=2849.817 | | E(DIHE)=0.000 E(IMPR)=1286.565 E(VDW )=121.665 E(CDIH)=368.194 | | E(NOE )=1177.953 E(PLAN)=72.262 | ------------------------------------------------------------------------------- NBONDS: found 9890 intra-atom interactions NBONDS: found 9906 intra-atom interactions NBONDS: found 9961 intra-atom interactions NBONDS: found 9988 intra-atom interactions NBONDS: found 10029 intra-atom interactions NBONDS: found 9980 intra-atom interactions NBONDS: found 10018 intra-atom interactions NBONDS: found 10040 intra-atom interactions NBONDS: found 10062 intra-atom interactions NBONDS: found 10059 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=13854.732 E(kin)=6073.963 temperature=3009.904 | | Etotal =7780.769 grad(E)=83.663 E(BOND)=1715.792 E(ANGL)=2933.734 | | E(DIHE)=0.000 E(IMPR)=1281.467 E(VDW )=108.931 E(CDIH)=339.857 | | E(NOE )=1312.571 E(PLAN)=88.417 | ------------------------------------------------------------------------------- NBONDS: found 10062 intra-atom interactions NBONDS: found 10091 intra-atom interactions NBONDS: found 10078 intra-atom interactions NBONDS: found 10082 intra-atom interactions NBONDS: found 9975 intra-atom interactions NBONDS: found 9936 intra-atom interactions NBONDS: found 9931 intra-atom interactions NBONDS: found 9901 intra-atom interactions NBONDS: found 9922 intra-atom interactions NBONDS: found 9919 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=14000.390 E(kin)=6019.016 temperature=2982.675 | | Etotal =7981.374 grad(E)=87.467 E(BOND)=1982.388 E(ANGL)=2738.355 | | E(DIHE)=0.000 E(IMPR)=1333.321 E(VDW )=152.064 E(CDIH)=333.897 | | E(NOE )=1315.365 E(PLAN)=125.984 | ------------------------------------------------------------------------------- NBONDS: found 9890 intra-atom interactions NBONDS: found 9915 intra-atom interactions NBONDS: found 9891 intra-atom interactions NBONDS: found 9899 intra-atom interactions NBONDS: found 9874 intra-atom interactions NBONDS: found 9872 intra-atom interactions NBONDS: found 9871 intra-atom interactions NBONDS: found 9899 intra-atom interactions NBONDS: found 9928 intra-atom interactions NBONDS: found 9899 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=13850.133 E(kin)=6126.600 temperature=3035.988 | | Etotal =7723.532 grad(E)=83.249 E(BOND)=1752.625 E(ANGL)=2861.906 | | E(DIHE)=0.000 E(IMPR)=1210.590 E(VDW )=90.226 E(CDIH)=403.732 | | E(NOE )=1329.900 E(PLAN)=74.552 | ------------------------------------------------------------------------------- NBONDS: found 9888 intra-atom interactions NBONDS: found 9884 intra-atom interactions NBONDS: found 9869 intra-atom interactions NBONDS: found 9872 intra-atom interactions CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> constraints inter (all) (all) weights * 0.2 dihe 0.2 impr 0.2 vdw 0.01 end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> parameter nbonds repel=0.9 end end X-PLOR> dynamics verlet DYNAmics> nstep=$nstep1 time=$high_timestep iasvel=current firstt=$init_t DYNAmics> tcoup=true tbath=$init_t nprint=100 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-2 MAKINB: mode -2 found 728 exclusions and 0 interactions(1-4) NBONDS: found 9897 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=15490.643 E(kin)=6009.530 temperature=2977.974 | | Etotal =9481.113 grad(E)=101.389 E(BOND)=1812.753 E(ANGL)=2860.340 | | E(DIHE)=0.000 E(IMPR)=2796.799 E(VDW )=267.060 E(CDIH)=380.673 | | E(NOE )=1285.991 E(PLAN)=77.497 | ------------------------------------------------------------------------------- NBONDS: found 9877 intra-atom interactions NBONDS: found 9896 intra-atom interactions NBONDS: found 9940 intra-atom interactions NBONDS: found 9968 intra-atom interactions NBONDS: found 9999 intra-atom interactions NBONDS: found 9993 intra-atom interactions NBONDS: found 9999 intra-atom interactions NBONDS: found 9980 intra-atom interactions NBONDS: found 9994 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=14276.649 E(kin)=6332.824 temperature=3138.180 | | Etotal =7943.825 grad(E)=87.668 E(BOND)=1871.771 E(ANGL)=2924.715 | | E(DIHE)=0.000 E(IMPR)=1190.066 E(VDW )=301.676 E(CDIH)=251.359 | | E(NOE )=1350.665 E(PLAN)=53.573 | ------------------------------------------------------------------------------- NBONDS: found 9991 intra-atom interactions NBONDS: found 9976 intra-atom interactions NBONDS: found 10013 intra-atom interactions NBONDS: found 10015 intra-atom interactions NBONDS: found 10045 intra-atom interactions NBONDS: found 10060 intra-atom interactions NBONDS: found 10059 intra-atom interactions NBONDS: found 10056 intra-atom interactions NBONDS: found 10011 intra-atom interactions NBONDS: found 9943 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=13392.143 E(kin)=6076.575 temperature=3011.198 | | Etotal =7315.568 grad(E)=89.579 E(BOND)=1775.594 E(ANGL)=2541.579 | | E(DIHE)=0.000 E(IMPR)=1213.159 E(VDW )=293.816 E(CDIH)=170.479 | | E(NOE )=1258.349 E(PLAN)=62.591 | ------------------------------------------------------------------------------- NBONDS: found 9943 intra-atom interactions NBONDS: found 9904 intra-atom interactions NBONDS: found 9930 intra-atom interactions NBONDS: found 10020 intra-atom interactions NBONDS: found 10007 intra-atom interactions NBONDS: found 10011 intra-atom interactions NBONDS: found 10053 intra-atom interactions NBONDS: found 10037 intra-atom interactions NBONDS: found 10092 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=12784.109 E(kin)=6175.508 temperature=3060.224 | | Etotal =6608.600 grad(E)=84.997 E(BOND)=1668.055 E(ANGL)=2207.650 | | E(DIHE)=0.000 E(IMPR)=1113.176 E(VDW )=307.455 E(CDIH)=195.148 | | E(NOE )=1031.604 E(PLAN)=85.512 | ------------------------------------------------------------------------------- NBONDS: found 10114 intra-atom interactions NBONDS: found 10184 intra-atom interactions NBONDS: found 10231 intra-atom interactions NBONDS: found 10307 intra-atom interactions NBONDS: found 10392 intra-atom interactions NBONDS: found 10472 intra-atom interactions NBONDS: found 10569 intra-atom interactions NBONDS: found 10578 intra-atom interactions NBONDS: found 10635 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=12913.216 E(kin)=6173.723 temperature=3059.339 | | Etotal =6739.493 grad(E)=83.654 E(BOND)=1670.880 E(ANGL)=2318.205 | | E(DIHE)=0.000 E(IMPR)=961.063 E(VDW )=338.906 E(CDIH)=192.724 | | E(NOE )=1170.685 E(PLAN)=87.029 | ------------------------------------------------------------------------------- NBONDS: found 10718 intra-atom interactions NBONDS: found 10756 intra-atom interactions NBONDS: found 10784 intra-atom interactions NBONDS: found 10846 intra-atom interactions NBONDS: found 10855 intra-atom interactions NBONDS: found 10887 intra-atom interactions NBONDS: found 10955 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=13125.492 E(kin)=6248.949 temperature=3096.616 | | Etotal =6876.543 grad(E)=86.259 E(BOND)=1792.282 E(ANGL)=2166.047 | | E(DIHE)=0.000 E(IMPR)=996.397 E(VDW )=346.554 E(CDIH)=263.500 | | E(NOE )=1210.566 E(PLAN)=101.196 | ------------------------------------------------------------------------------- NBONDS: found 10941 intra-atom interactions NBONDS: found 11057 intra-atom interactions NBONDS: found 11129 intra-atom interactions NBONDS: found 11235 intra-atom interactions NBONDS: found 11286 intra-atom interactions NBONDS: found 11378 intra-atom interactions NBONDS: found 11395 intra-atom interactions NBONDS: found 11401 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=13197.440 E(kin)=6014.116 temperature=2980.247 | | Etotal =7183.324 grad(E)=87.348 E(BOND)=1849.718 E(ANGL)=2387.989 | | E(DIHE)=0.000 E(IMPR)=881.681 E(VDW )=382.571 E(CDIH)=236.608 | | E(NOE )=1316.119 E(PLAN)=128.639 | ------------------------------------------------------------------------------- NBONDS: found 11439 intra-atom interactions NBONDS: found 11530 intra-atom interactions NBONDS: found 11623 intra-atom interactions NBONDS: found 11718 intra-atom interactions NBONDS: found 11802 intra-atom interactions NBONDS: found 11865 intra-atom interactions NBONDS: found 11898 intra-atom interactions NBONDS: found 11883 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=13092.156 E(kin)=5978.659 temperature=2962.676 | | Etotal =7113.497 grad(E)=86.127 E(BOND)=1875.310 E(ANGL)=2391.626 | | E(DIHE)=0.000 E(IMPR)=890.435 E(VDW )=426.302 E(CDIH)=246.533 | | E(NOE )=1157.375 E(PLAN)=125.916 | ------------------------------------------------------------------------------- NBONDS: found 11881 intra-atom interactions NBONDS: found 11851 intra-atom interactions NBONDS: found 11893 intra-atom interactions NBONDS: found 11903 intra-atom interactions CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> constraints inter (all) (all) weights * 0.4 dihe 0.4 impr 0.4 vdw 0.003 end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> parameter nbonds nbxmod=-3 end end X-PLOR> dynamics verlet DYNAmics> nstep=$nstep2 time=$high_timestep iasvel=current firstt=$init_t DYNAmics> tcoup=true tbath=$init_t nprint=100 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 10590 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=17800.035 E(kin)=6060.885 temperature=3003.423 | | Etotal =11739.150 grad(E)=175.557 E(BOND)=3773.878 E(ANGL)=4661.542 | | E(DIHE)=0.000 E(IMPR)=1748.060 E(VDW )=79.094 E(CDIH)=273.004 | | E(NOE )=1080.229 E(PLAN)=123.343 | ------------------------------------------------------------------------------- NBONDS: found 10644 intra-atom interactions NBONDS: found 10643 intra-atom interactions NBONDS: found 10645 intra-atom interactions NBONDS: found 10631 intra-atom interactions NBONDS: found 10627 intra-atom interactions NBONDS: found 10699 intra-atom interactions NBONDS: found 10772 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=13923.431 E(kin)=6474.012 temperature=3208.145 | | Etotal =7449.418 grad(E)=131.993 E(BOND)=2228.136 E(ANGL)=2760.139 | | E(DIHE)=0.000 E(IMPR)=838.049 E(VDW )=86.682 E(CDIH)=319.326 | | E(NOE )=1100.180 E(PLAN)=116.906 | ------------------------------------------------------------------------------- NBONDS: found 10783 intra-atom interactions NBONDS: found 10732 intra-atom interactions NBONDS: found 10755 intra-atom interactions NBONDS: found 10822 intra-atom interactions NBONDS: found 10831 intra-atom interactions NBONDS: found 10793 intra-atom interactions NBONDS: found 10775 intra-atom interactions NBONDS: found 10722 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=13231.232 E(kin)=6147.094 temperature=3046.143 | | Etotal =7084.138 grad(E)=130.707 E(BOND)=1966.113 E(ANGL)=2538.839 | | E(DIHE)=0.000 E(IMPR)=841.738 E(VDW )=89.252 E(CDIH)=301.066 | | E(NOE )=1209.125 E(PLAN)=138.006 | ------------------------------------------------------------------------------- NBONDS: found 10799 intra-atom interactions NBONDS: found 10938 intra-atom interactions NBONDS: found 11053 intra-atom interactions NBONDS: found 11016 intra-atom interactions NBONDS: found 10940 intra-atom interactions NBONDS: found 10984 intra-atom interactions NBONDS: found 11003 intra-atom interactions NBONDS: found 11033 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=13336.854 E(kin)=6021.751 temperature=2984.031 | | Etotal =7315.103 grad(E)=131.177 E(BOND)=2159.798 E(ANGL)=2691.004 | | E(DIHE)=0.000 E(IMPR)=715.534 E(VDW )=92.287 E(CDIH)=268.982 | | E(NOE )=1312.063 E(PLAN)=75.434 | ------------------------------------------------------------------------------- NBONDS: found 11007 intra-atom interactions NBONDS: found 11031 intra-atom interactions NBONDS: found 10980 intra-atom interactions NBONDS: found 10988 intra-atom interactions NBONDS: found 10929 intra-atom interactions NBONDS: found 10889 intra-atom interactions NBONDS: found 10825 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=13386.364 E(kin)=6278.797 temperature=3111.407 | | Etotal =7107.568 grad(E)=128.230 E(BOND)=1983.491 E(ANGL)=2488.181 | | E(DIHE)=0.000 E(IMPR)=868.511 E(VDW )=86.248 E(CDIH)=291.106 | | E(NOE )=1301.991 E(PLAN)=88.040 | ------------------------------------------------------------------------------- NBONDS: found 10895 intra-atom interactions NBONDS: found 10850 intra-atom interactions NBONDS: found 10816 intra-atom interactions NBONDS: found 10804 intra-atom interactions NBONDS: found 10783 intra-atom interactions NBONDS: found 10715 intra-atom interactions NBONDS: found 10642 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=13241.920 E(kin)=5941.582 temperature=2944.303 | | Etotal =7300.338 grad(E)=128.966 E(BOND)=1980.626 E(ANGL)=2719.214 | | E(DIHE)=0.000 E(IMPR)=806.671 E(VDW )=79.563 E(CDIH)=229.492 | | E(NOE )=1346.508 E(PLAN)=138.264 | ------------------------------------------------------------------------------- NBONDS: found 10637 intra-atom interactions NBONDS: found 10579 intra-atom interactions NBONDS: found 10528 intra-atom interactions NBONDS: found 10543 intra-atom interactions NBONDS: found 10564 intra-atom interactions NBONDS: found 10613 intra-atom interactions NBONDS: found 10669 intra-atom interactions NBONDS: found 10714 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=13303.511 E(kin)=6105.920 temperature=3025.740 | | Etotal =7197.591 grad(E)=132.022 E(BOND)=1976.632 E(ANGL)=2804.678 | | E(DIHE)=0.000 E(IMPR)=831.033 E(VDW )=79.193 E(CDIH)=200.622 | | E(NOE )=1201.862 E(PLAN)=103.570 | ------------------------------------------------------------------------------- NBONDS: found 10726 intra-atom interactions NBONDS: found 10732 intra-atom interactions NBONDS: found 10740 intra-atom interactions NBONDS: found 10781 intra-atom interactions NBONDS: found 10748 intra-atom interactions NBONDS: found 10771 intra-atom interactions NBONDS: found 10800 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=13234.548 E(kin)=6018.013 temperature=2982.178 | | Etotal =7216.535 grad(E)=127.685 E(BOND)=1879.751 E(ANGL)=2807.572 | | E(DIHE)=0.000 E(IMPR)=818.084 E(VDW )=75.082 E(CDIH)=310.585 | | E(NOE )=1194.619 E(PLAN)=130.841 | ------------------------------------------------------------------------------- NBONDS: found 10776 intra-atom interactions NBONDS: found 10782 intra-atom interactions NBONDS: found 10701 intra-atom interactions NBONDS: found 10683 intra-atom interactions NBONDS: found 10694 intra-atom interactions NBONDS: found 10660 intra-atom interactions NBONDS: found 10661 intra-atom interactions --------------- step= 800 at 1.60000 ps -------------------------------- | E(kin)+E(total)=13378.748 E(kin)=6048.087 temperature=2997.081 | | Etotal =7330.661 grad(E)=133.267 E(BOND)=2059.092 E(ANGL)=2755.777 | | E(DIHE)=0.000 E(IMPR)=776.091 E(VDW )=75.854 E(CDIH)=319.817 | | E(NOE )=1248.270 E(PLAN)=95.759 | ------------------------------------------------------------------------------- NBONDS: found 10748 intra-atom interactions NBONDS: found 10802 intra-atom interactions NBONDS: found 10783 intra-atom interactions NBONDS: found 10814 intra-atom interactions NBONDS: found 10878 intra-atom interactions NBONDS: found 10928 intra-atom interactions NBONDS: found 10868 intra-atom interactions --------------- step= 900 at 1.80000 ps -------------------------------- | E(kin)+E(total)=13479.215 E(kin)=5947.903 temperature=2947.435 | | Etotal =7531.313 grad(E)=132.128 E(BOND)=2140.963 E(ANGL)=2699.433 | | E(DIHE)=0.000 E(IMPR)=1012.165 E(VDW )=81.127 E(CDIH)=307.677 | | E(NOE )=1197.040 E(PLAN)=92.908 | ------------------------------------------------------------------------------- NBONDS: found 10864 intra-atom interactions NBONDS: found 10870 intra-atom interactions NBONDS: found 10856 intra-atom interactions NBONDS: found 10868 intra-atom interactions NBONDS: found 10843 intra-atom interactions NBONDS: found 10848 intra-atom interactions NBONDS: found 10840 intra-atom interactions --------------- step= 1000 at 2.00000 ps -------------------------------- | E(kin)+E(total)=13458.818 E(kin)=5989.461 temperature=2968.030 | | Etotal =7469.357 grad(E)=130.897 E(BOND)=2200.470 E(ANGL)=2943.386 | | E(DIHE)=0.000 E(IMPR)=699.589 E(VDW )=82.953 E(CDIH)=291.861 | | E(NOE )=1143.488 E(PLAN)=107.609 | ------------------------------------------------------------------------------- NBONDS: found 10841 intra-atom interactions NBONDS: found 10898 intra-atom interactions NBONDS: found 10963 intra-atom interactions NBONDS: found 10937 intra-atom interactions NBONDS: found 10970 intra-atom interactions NBONDS: found 11002 intra-atom interactions NBONDS: found 10976 intra-atom interactions NBONDS: found 10951 intra-atom interactions --------------- step= 1100 at 2.20000 ps -------------------------------- | E(kin)+E(total)=13200.814 E(kin)=6111.435 temperature=3028.473 | | Etotal =7089.379 grad(E)=130.824 E(BOND)=1939.282 E(ANGL)=2680.463 | | E(DIHE)=0.000 E(IMPR)=780.465 E(VDW )=85.443 E(CDIH)=290.325 | | E(NOE )=1209.464 E(PLAN)=103.936 | ------------------------------------------------------------------------------- NBONDS: found 10967 intra-atom interactions NBONDS: found 10993 intra-atom interactions NBONDS: found 10956 intra-atom interactions NBONDS: found 10972 intra-atom interactions NBONDS: found 11007 intra-atom interactions NBONDS: found 10975 intra-atom interactions NBONDS: found 10945 intra-atom interactions --------------- step= 1200 at 2.40000 ps -------------------------------- | E(kin)+E(total)=13219.123 E(kin)=6006.885 temperature=2976.664 | | Etotal =7212.239 grad(E)=136.376 E(BOND)=2102.082 E(ANGL)=2542.392 | | E(DIHE)=0.000 E(IMPR)=892.093 E(VDW )=87.079 E(CDIH)=270.320 | | E(NOE )=1198.978 E(PLAN)=119.294 | ------------------------------------------------------------------------------- NBONDS: found 10983 intra-atom interactions NBONDS: found 11091 intra-atom interactions NBONDS: found 11127 intra-atom interactions NBONDS: found 11124 intra-atom interactions NBONDS: found 11111 intra-atom interactions NBONDS: found 11089 intra-atom interactions --------------- step= 1300 at 2.60000 ps -------------------------------- | E(kin)+E(total)=13367.021 E(kin)=5908.853 temperature=2928.085 | | Etotal =7458.168 grad(E)=131.714 E(BOND)=2011.079 E(ANGL)=2858.177 | | E(DIHE)=0.000 E(IMPR)=849.659 E(VDW )=92.420 E(CDIH)=287.149 | | E(NOE )=1215.666 E(PLAN)=144.018 | ------------------------------------------------------------------------------- NBONDS: found 11125 intra-atom interactions NBONDS: found 11207 intra-atom interactions NBONDS: found 11286 intra-atom interactions NBONDS: found 11299 intra-atom interactions NBONDS: found 11360 intra-atom interactions NBONDS: found 11408 intra-atom interactions NBONDS: found 11407 intra-atom interactions --------------- step= 1400 at 2.80000 ps -------------------------------- | E(kin)+E(total)=13232.636 E(kin)=6124.722 temperature=3035.057 | | Etotal =7107.914 grad(E)=127.917 E(BOND)=2154.471 E(ANGL)=2501.934 | | E(DIHE)=0.000 E(IMPR)=695.943 E(VDW )=96.696 E(CDIH)=300.955 | | E(NOE )=1256.350 E(PLAN)=101.565 | ------------------------------------------------------------------------------- NBONDS: found 11473 intra-atom interactions NBONDS: found 11427 intra-atom interactions NBONDS: found 11332 intra-atom interactions NBONDS: found 11315 intra-atom interactions NBONDS: found 11328 intra-atom interactions NBONDS: found 11326 intra-atom interactions NBONDS: found 11282 intra-atom interactions --------------- step= 1500 at 3.00000 ps -------------------------------- | E(kin)+E(total)=13325.233 E(kin)=6007.466 temperature=2976.952 | | Etotal =7317.767 grad(E)=136.064 E(BOND)=2129.942 E(ANGL)=2787.336 | | E(DIHE)=0.000 E(IMPR)=728.415 E(VDW )=92.466 E(CDIH)=299.628 | | E(NOE )=1195.962 E(PLAN)=84.018 | ------------------------------------------------------------------------------- NBONDS: found 11262 intra-atom interactions NBONDS: found 11233 intra-atom interactions NBONDS: found 11180 intra-atom interactions NBONDS: found 11222 intra-atom interactions NBONDS: found 11220 intra-atom interactions NBONDS: found 11259 intra-atom interactions --------------- step= 1600 at 3.20000 ps -------------------------------- | E(kin)+E(total)=13293.991 E(kin)=5983.883 temperature=2965.265 | | Etotal =7310.109 grad(E)=131.635 E(BOND)=2133.059 E(ANGL)=2773.243 | | E(DIHE)=0.000 E(IMPR)=678.378 E(VDW )=90.791 E(CDIH)=336.047 | | E(NOE )=1200.796 E(PLAN)=97.794 | ------------------------------------------------------------------------------- NBONDS: found 11228 intra-atom interactions NBONDS: found 11153 intra-atom interactions NBONDS: found 11145 intra-atom interactions NBONDS: found 11164 intra-atom interactions NBONDS: found 11188 intra-atom interactions NBONDS: found 11249 intra-atom interactions NBONDS: found 11311 intra-atom interactions --------------- step= 1700 at 3.40000 ps -------------------------------- | E(kin)+E(total)=13268.647 E(kin)=5943.819 temperature=2945.412 | | Etotal =7324.828 grad(E)=129.195 E(BOND)=1963.798 E(ANGL)=2709.824 | | E(DIHE)=0.000 E(IMPR)=987.430 E(VDW )=88.401 E(CDIH)=315.230 | | E(NOE )=1146.558 E(PLAN)=113.587 | ------------------------------------------------------------------------------- NBONDS: found 11331 intra-atom interactions NBONDS: found 11363 intra-atom interactions NBONDS: found 11405 intra-atom interactions NBONDS: found 11455 intra-atom interactions NBONDS: found 11474 intra-atom interactions NBONDS: found 11464 intra-atom interactions NBONDS: found 11439 intra-atom interactions NBONDS: found 11455 intra-atom interactions --------------- step= 1800 at 3.60000 ps -------------------------------- | E(kin)+E(total)=13371.266 E(kin)=6079.556 temperature=3012.675 | | Etotal =7291.710 grad(E)=131.946 E(BOND)=1969.331 E(ANGL)=2735.742 | | E(DIHE)=0.000 E(IMPR)=852.573 E(VDW )=86.157 E(CDIH)=239.164 | | E(NOE )=1263.873 E(PLAN)=144.870 | ------------------------------------------------------------------------------- NBONDS: found 11485 intra-atom interactions NBONDS: found 11549 intra-atom interactions NBONDS: found 11571 intra-atom interactions NBONDS: found 11563 intra-atom interactions NBONDS: found 11581 intra-atom interactions NBONDS: found 11551 intra-atom interactions NBONDS: found 11533 intra-atom interactions --------------- step= 1900 at 3.80000 ps -------------------------------- | E(kin)+E(total)=13426.175 E(kin)=6006.882 temperature=2976.662 | | Etotal =7419.293 grad(E)=132.349 E(BOND)=1984.502 E(ANGL)=2943.604 | | E(DIHE)=0.000 E(IMPR)=800.673 E(VDW )=85.194 E(CDIH)=300.236 | | E(NOE )=1161.446 E(PLAN)=143.638 | ------------------------------------------------------------------------------- NBONDS: found 11528 intra-atom interactions NBONDS: found 11511 intra-atom interactions NBONDS: found 11489 intra-atom interactions NBONDS: found 11449 intra-atom interactions NBONDS: found 11381 intra-atom interactions NBONDS: found 11320 intra-atom interactions NBONDS: found 11243 intra-atom interactions --------------- step= 2000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=13189.453 E(kin)=6059.070 temperature=3002.523 | | Etotal =7130.383 grad(E)=133.500 E(BOND)=1978.781 E(ANGL)=2757.672 | | E(DIHE)=0.000 E(IMPR)=735.315 E(VDW )=81.411 E(CDIH)=281.854 | | E(NOE )=1206.900 E(PLAN)=88.450 | ------------------------------------------------------------------------------- NBONDS: found 11150 intra-atom interactions NBONDS: found 11128 intra-atom interactions NBONDS: found 11073 intra-atom interactions NBONDS: found 11075 intra-atom interactions NBONDS: found 11143 intra-atom interactions NBONDS: found 11176 intra-atom interactions NBONDS: found 11202 intra-atom interactions --------------- step= 2100 at 4.20000 ps -------------------------------- | E(kin)+E(total)=13182.924 E(kin)=6007.509 temperature=2976.973 | | Etotal =7175.415 grad(E)=133.576 E(BOND)=2018.657 E(ANGL)=2602.250 | | E(DIHE)=0.000 E(IMPR)=835.375 E(VDW )=83.730 E(CDIH)=260.481 | | E(NOE )=1264.338 E(PLAN)=110.583 | ------------------------------------------------------------------------------- NBONDS: found 11226 intra-atom interactions NBONDS: found 11300 intra-atom interactions NBONDS: found 11359 intra-atom interactions NBONDS: found 11287 intra-atom interactions NBONDS: found 11364 intra-atom interactions NBONDS: found 11445 intra-atom interactions --------------- step= 2200 at 4.40000 ps -------------------------------- | E(kin)+E(total)=13180.751 E(kin)=5874.939 temperature=2911.279 | | Etotal =7305.812 grad(E)=133.739 E(BOND)=2118.107 E(ANGL)=2614.768 | | E(DIHE)=0.000 E(IMPR)=910.661 E(VDW )=86.701 E(CDIH)=228.612 | | E(NOE )=1204.611 E(PLAN)=142.353 | ------------------------------------------------------------------------------- NBONDS: found 11500 intra-atom interactions NBONDS: found 11505 intra-atom interactions NBONDS: found 11605 intra-atom interactions NBONDS: found 11594 intra-atom interactions NBONDS: found 11639 intra-atom interactions NBONDS: found 11695 intra-atom interactions NBONDS: found 11745 intra-atom interactions --------------- step= 2300 at 4.60000 ps -------------------------------- | E(kin)+E(total)=13330.818 E(kin)=6114.846 temperature=3030.163 | | Etotal =7215.972 grad(E)=131.937 E(BOND)=1848.219 E(ANGL)=2741.025 | | E(DIHE)=0.000 E(IMPR)=821.636 E(VDW )=90.822 E(CDIH)=231.791 | | E(NOE )=1389.147 E(PLAN)=93.332 | ------------------------------------------------------------------------------- NBONDS: found 11832 intra-atom interactions NBONDS: found 11832 intra-atom interactions NBONDS: found 11820 intra-atom interactions NBONDS: found 11822 intra-atom interactions NBONDS: found 11663 intra-atom interactions NBONDS: found 11618 intra-atom interactions NBONDS: found 11626 intra-atom interactions --------------- step= 2400 at 4.80000 ps -------------------------------- | E(kin)+E(total)=13327.198 E(kin)=5998.419 temperature=2972.469 | | Etotal =7328.779 grad(E)=132.653 E(BOND)=1956.665 E(ANGL)=2743.085 | | E(DIHE)=0.000 E(IMPR)=909.849 E(VDW )=89.347 E(CDIH)=229.878 | | E(NOE )=1303.267 E(PLAN)=96.687 | ------------------------------------------------------------------------------- NBONDS: found 11591 intra-atom interactions NBONDS: found 11626 intra-atom interactions NBONDS: found 11649 intra-atom interactions NBONDS: found 11661 intra-atom interactions NBONDS: found 11637 intra-atom interactions NBONDS: found 11625 intra-atom interactions NBONDS: found 11580 intra-atom interactions --------------- step= 2500 at 5.00000 ps -------------------------------- | E(kin)+E(total)=13317.954 E(kin)=6134.253 temperature=3039.780 | | Etotal =7183.700 grad(E)=128.503 E(BOND)=1989.868 E(ANGL)=2691.615 | | E(DIHE)=0.000 E(IMPR)=864.153 E(VDW )=87.503 E(CDIH)=268.512 | | E(NOE )=1157.912 E(PLAN)=124.138 | ------------------------------------------------------------------------------- NBONDS: found 11643 intra-atom interactions NBONDS: found 11684 intra-atom interactions NBONDS: found 11684 intra-atom interactions NBONDS: found 11754 intra-atom interactions NBONDS: found 11709 intra-atom interactions NBONDS: found 11636 intra-atom interactions --------------- step= 2600 at 5.20000 ps -------------------------------- | E(kin)+E(total)=13198.158 E(kin)=5805.217 temperature=2876.729 | | Etotal =7392.942 grad(E)=134.802 E(BOND)=2145.163 E(ANGL)=2735.208 | | E(DIHE)=0.000 E(IMPR)=797.867 E(VDW )=87.120 E(CDIH)=250.283 | | E(NOE )=1282.598 E(PLAN)=94.703 | ------------------------------------------------------------------------------- NBONDS: found 11614 intra-atom interactions NBONDS: found 11602 intra-atom interactions NBONDS: found 11519 intra-atom interactions NBONDS: found 11552 intra-atom interactions NBONDS: found 11580 intra-atom interactions NBONDS: found 11601 intra-atom interactions NBONDS: found 11617 intra-atom interactions --------------- step= 2700 at 5.40000 ps -------------------------------- | E(kin)+E(total)=13359.226 E(kin)=5970.564 temperature=2958.665 | | Etotal =7388.662 grad(E)=128.678 E(BOND)=2012.403 E(ANGL)=2751.149 | | E(DIHE)=0.000 E(IMPR)=895.894 E(VDW )=89.774 E(CDIH)=239.306 | | E(NOE )=1267.082 E(PLAN)=133.053 | ------------------------------------------------------------------------------- NBONDS: found 11562 intra-atom interactions NBONDS: found 11529 intra-atom interactions NBONDS: found 11518 intra-atom interactions NBONDS: found 11531 intra-atom interactions NBONDS: found 11484 intra-atom interactions NBONDS: found 11466 intra-atom interactions NBONDS: found 11481 intra-atom interactions --------------- step= 2800 at 5.60000 ps -------------------------------- | E(kin)+E(total)=13235.555 E(kin)=6220.432 temperature=3082.485 | | Etotal =7015.124 grad(E)=126.917 E(BOND)=1919.842 E(ANGL)=2600.653 | | E(DIHE)=0.000 E(IMPR)=854.058 E(VDW )=86.434 E(CDIH)=258.839 | | E(NOE )=1165.750 E(PLAN)=129.547 | ------------------------------------------------------------------------------- NBONDS: found 11514 intra-atom interactions NBONDS: found 11498 intra-atom interactions NBONDS: found 11497 intra-atom interactions NBONDS: found 11447 intra-atom interactions NBONDS: found 11465 intra-atom interactions NBONDS: found 11501 intra-atom interactions --------------- step= 2900 at 5.80000 ps -------------------------------- | E(kin)+E(total)=13310.822 E(kin)=5810.603 temperature=2879.398 | | Etotal =7500.218 grad(E)=134.961 E(BOND)=2123.431 E(ANGL)=2760.546 | | E(DIHE)=0.000 E(IMPR)=955.912 E(VDW )=84.616 E(CDIH)=221.739 | | E(NOE )=1223.585 E(PLAN)=130.389 | ------------------------------------------------------------------------------- NBONDS: found 11500 intra-atom interactions NBONDS: found 11476 intra-atom interactions NBONDS: found 11382 intra-atom interactions NBONDS: found 11437 intra-atom interactions NBONDS: found 11420 intra-atom interactions NBONDS: found 11366 intra-atom interactions --------------- step= 3000 at 6.00000 ps -------------------------------- | E(kin)+E(total)=13348.050 E(kin)=6028.873 temperature=2987.560 | | Etotal =7319.177 grad(E)=128.890 E(BOND)=1854.726 E(ANGL)=2790.076 | | E(DIHE)=0.000 E(IMPR)=890.712 E(VDW )=87.792 E(CDIH)=260.904 | | E(NOE )=1336.962 E(PLAN)=98.006 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> constraints inter (all) (all) weights * 1 dihe 1 impr 1 vdw 0.003 end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep1 time=$high_timestep iasvel=current firstt=$init_t DYNAmics> tcoup=true tbath=$init_t nprint=100 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 11399 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=21651.321 E(kin)=6028.873 temperature=2987.560 | | Etotal =15622.447 grad(E)=315.805 E(BOND)=4636.814 E(ANGL)=6975.191 | | E(DIHE)=0.000 E(IMPR)=2226.779 E(VDW )=87.792 E(CDIH)=260.904 | | E(NOE )=1336.962 E(PLAN)=98.006 | ------------------------------------------------------------------------------- NBONDS: found 11426 intra-atom interactions NBONDS: found 11510 intra-atom interactions NBONDS: found 11464 intra-atom interactions NBONDS: found 11413 intra-atom interactions NBONDS: found 11346 intra-atom interactions NBONDS: found 11360 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=15014.906 E(kin)=6268.012 temperature=3106.063 | | Etotal =8746.894 grad(E)=217.507 E(BOND)=2502.184 E(ANGL)=3272.777 | | E(DIHE)=0.000 E(IMPR)=940.982 E(VDW )=87.349 E(CDIH)=315.693 | | E(NOE )=1485.068 E(PLAN)=142.840 | ------------------------------------------------------------------------------- NBONDS: found 11378 intra-atom interactions NBONDS: found 11371 intra-atom interactions NBONDS: found 11381 intra-atom interactions NBONDS: found 11500 intra-atom interactions NBONDS: found 11561 intra-atom interactions NBONDS: found 11605 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=14183.582 E(kin)=6090.785 temperature=3018.240 | | Etotal =8092.796 grad(E)=214.171 E(BOND)=2176.707 E(ANGL)=3096.381 | | E(DIHE)=0.000 E(IMPR)=908.562 E(VDW )=90.392 E(CDIH)=265.019 | | E(NOE )=1446.227 E(PLAN)=109.510 | ------------------------------------------------------------------------------- NBONDS: found 11635 intra-atom interactions NBONDS: found 11649 intra-atom interactions NBONDS: found 11671 intra-atom interactions NBONDS: found 11677 intra-atom interactions NBONDS: found 11695 intra-atom interactions NBONDS: found 11663 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=14123.922 E(kin)=5866.603 temperature=2907.148 | | Etotal =8257.319 grad(E)=220.038 E(BOND)=2320.285 E(ANGL)=2984.425 | | E(DIHE)=0.000 E(IMPR)=990.510 E(VDW )=92.834 E(CDIH)=318.951 | | E(NOE )=1421.892 E(PLAN)=128.423 | ------------------------------------------------------------------------------- NBONDS: found 11601 intra-atom interactions NBONDS: found 11646 intra-atom interactions NBONDS: found 11672 intra-atom interactions NBONDS: found 11646 intra-atom interactions NBONDS: found 11670 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=14049.485 E(kin)=6090.968 temperature=3018.330 | | Etotal =7958.518 grad(E)=210.241 E(BOND)=2195.820 E(ANGL)=2994.834 | | E(DIHE)=0.000 E(IMPR)=881.115 E(VDW )=93.498 E(CDIH)=279.415 | | E(NOE )=1368.166 E(PLAN)=145.670 | ------------------------------------------------------------------------------- NBONDS: found 11750 intra-atom interactions NBONDS: found 11830 intra-atom interactions NBONDS: found 11824 intra-atom interactions NBONDS: found 11820 intra-atom interactions NBONDS: found 11835 intra-atom interactions NBONDS: found 11892 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=13958.527 E(kin)=6457.323 temperature=3199.875 | | Etotal =7501.204 grad(E)=206.487 E(BOND)=1930.430 E(ANGL)=2902.187 | | E(DIHE)=0.000 E(IMPR)=818.497 E(VDW )=98.494 E(CDIH)=296.751 | | E(NOE )=1329.817 E(PLAN)=125.028 | ------------------------------------------------------------------------------- NBONDS: found 12002 intra-atom interactions NBONDS: found 12053 intra-atom interactions NBONDS: found 12052 intra-atom interactions NBONDS: found 12055 intra-atom interactions NBONDS: found 12067 intra-atom interactions NBONDS: found 11990 intra-atom interactions NBONDS: found 11983 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=14143.654 E(kin)=5870.882 temperature=2909.269 | | Etotal =8272.772 grad(E)=225.946 E(BOND)=2458.975 E(ANGL)=2900.349 | | E(DIHE)=0.000 E(IMPR)=942.092 E(VDW )=100.816 E(CDIH)=293.521 | | E(NOE )=1492.191 E(PLAN)=84.830 | ------------------------------------------------------------------------------- NBONDS: found 11976 intra-atom interactions NBONDS: found 12003 intra-atom interactions NBONDS: found 12009 intra-atom interactions NBONDS: found 11975 intra-atom interactions NBONDS: found 11885 intra-atom interactions NBONDS: found 11902 intra-atom interactions NBONDS: found 11922 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=14060.069 E(kin)=6148.155 temperature=3046.669 | | Etotal =7911.914 grad(E)=212.810 E(BOND)=2125.089 E(ANGL)=2949.304 | | E(DIHE)=0.000 E(IMPR)=863.336 E(VDW )=101.433 E(CDIH)=321.543 | | E(NOE )=1438.008 E(PLAN)=113.200 | ------------------------------------------------------------------------------- NBONDS: found 11905 intra-atom interactions NBONDS: found 11967 intra-atom interactions NBONDS: found 11884 intra-atom interactions CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> if ($image=1) then NEXTCD: condition evaluated as true X-PLOR> vector do (store7=x) (all) ! Store first image in stores. SELRPN: 677 atoms have been selected out of 677 X-PLOR> vector do (store8=y) (all) SELRPN: 677 atoms have been selected out of 677 X-PLOR> vector do (store9=z) (all) SELRPN: 677 atoms have been selected out of 677 X-PLOR> vector do (store4=vx) (all) SELRPN: 677 atoms have been selected out of 677 X-PLOR> vector do (store5=vy) (all) SELRPN: 677 atoms have been selected out of 677 X-PLOR> vector do (store6=vz) (all) SELRPN: 677 atoms have been selected out of 677 X-PLOR> end if X-PLOR> X-PLOR>end loop imag X-PLOR>for $image in (1 -1) loop imag FOR LOOP: symbol IMAGE set to -1.00000 (real) X-PLOR> X-PLOR> coordinates initialize end COOR: selected main coordinates initialized X-PLOR> coordinates COOR>REMARK FILENAME="/csb/pbm/0/dcs/ws/xplor/italy2/dg.pdb" COOR>REMARK DATE:17-Aug-96 18:29:33 created by user: COOR>ATOM 1 P GUA 1 12.355 4.528 -7.826 1.00 0.00 A COOR>ATOM 2 O1P GUA 1 11.537 6.138 -8.647 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 = 3.0344 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.6570 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.3055 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.2045 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.1525 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.4665 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.5504 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.1948 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.9226 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.3713 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.4499 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.5933 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.1721 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.2810 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.4953 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.3128 R.m.s. diff. between fitted set and comp. set for selected atoms = 1.8182 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.0694 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.8980 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.2277 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.7047 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 15088 intra-atom interactions NBONDS: found 15154 intra-atom interactions NBONDS: found 15316 intra-atom interactions NBONDS: found 15439 intra-atom interactions NBONDS: found 15643 intra-atom interactions NBONDS: found 15849 intra-atom interactions --------------- cycle= 10 ------ stepsize= 0.0002 ----------------------- | Etotal =119497.948 grad(E)=478.612 E(BOND)=21694.249 E(VDW )=10385.226 | | E(CDIH)=4809.953 E(NOE )=81902.253 E(PLAN)=706.268 | ------------------------------------------------------------------------------- NBONDS: found 15868 intra-atom interactions NBONDS: found 15996 intra-atom interactions NBONDS: found 16004 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0001 ----------------------- | Etotal =69047.615 grad(E)=182.719 E(BOND)=4778.466 E(VDW )=8054.205 | | E(CDIH)=3764.732 E(NOE )=51858.508 E(PLAN)=591.704 | ------------------------------------------------------------------------------- NBONDS: found 16027 intra-atom interactions NBONDS: found 16035 intra-atom interactions --------------- cycle= 30 ------ stepsize= 0.0002 ----------------------- | Etotal =50307.302 grad(E)=129.492 E(BOND)=2094.564 E(VDW )=6188.889 | | E(CDIH)=3073.182 E(NOE )=38468.156 E(PLAN)=482.511 | ------------------------------------------------------------------------------- NBONDS: found 16022 intra-atom interactions NBONDS: found 15878 intra-atom interactions --------------- cycle= 40 ------ stepsize= 0.0001 ----------------------- | Etotal =39581.923 grad(E)=97.768 E(BOND)=1649.270 E(VDW )=4564.079 | | E(CDIH)=2809.830 E(NOE )=30157.041 E(PLAN)=401.704 | ------------------------------------------------------------------------------- NBONDS: found 15802 intra-atom interactions NBONDS: found 15733 intra-atom interactions --------------- cycle= 50 ------ stepsize= 0.0002 ----------------------- | Etotal =32352.494 grad(E)=84.780 E(BOND)=1139.752 E(VDW )=3525.311 | | E(CDIH)=2449.090 E(NOE )=24851.544 E(PLAN)=386.797 | ------------------------------------------------------------------------------- NBONDS: found 15686 intra-atom interactions NBONDS: found 15595 intra-atom interactions --------------- cycle= 60 ------ stepsize= 0.0001 ----------------------- | Etotal =28088.984 grad(E)=62.438 E(BOND)=775.264 E(VDW )=2611.091 | | E(CDIH)=2264.805 E(NOE )=22021.407 E(PLAN)=416.417 | ------------------------------------------------------------------------------- NBONDS: found 15457 intra-atom interactions --------------- cycle= 70 ------ stepsize= 0.0002 ----------------------- | Etotal =26832.562 grad(E)=154.310 E(BOND)=1985.325 E(VDW )=1989.482 | | E(CDIH)=2492.005 E(NOE )=19988.252 E(PLAN)=377.499 | ------------------------------------------------------------------------------- NBONDS: found 15351 intra-atom interactions NBONDS: found 15455 intra-atom interactions --------------- cycle= 80 ------ stepsize= 0.0001 ----------------------- | Etotal =23324.646 grad(E)=43.068 E(BOND)=462.665 E(VDW )=1701.374 | | E(CDIH)=2052.756 E(NOE )=18768.162 E(PLAN)=339.689 | ------------------------------------------------------------------------------- NBONDS: found 15425 intra-atom interactions NBONDS: found 15374 intra-atom interactions --------------- cycle= 90 ------ stepsize= 0.0001 ----------------------- | Etotal =21403.266 grad(E)=40.245 E(BOND)=455.673 E(VDW )=1416.466 | | E(CDIH)=1688.021 E(NOE )=17531.483 E(PLAN)=311.623 | ------------------------------------------------------------------------------- NBONDS: found 15332 intra-atom interactions NBONDS: found 15382 intra-atom interactions --------------- cycle= 100 ------ stepsize= 0.0001 ----------------------- | Etotal =19960.205 grad(E)=37.210 E(BOND)=404.634 E(VDW )=1299.979 | | E(CDIH)=1341.184 E(NOE )=16632.914 E(PLAN)=281.495 | ------------------------------------------------------------------------------- NBONDS: found 15391 intra-atom interactions --------------- cycle= 110 ------ stepsize= 0.0000 ----------------------- | Etotal =19934.958 grad(E)=41.631 E(BOND)=387.903 E(VDW )=1282.392 | | E(CDIH)=1589.991 E(NOE )=16400.746 E(PLAN)=273.926 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= 0.0000 ----------------------- | Etotal =19753.038 grad(E)=40.439 E(BOND)=388.860 E(VDW )=1282.511 | | E(CDIH)=1405.251 E(NOE )=16402.431 E(PLAN)=273.985 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= 0.0000 ----------------------- | Etotal =19753.002 grad(E)=40.437 E(BOND)=388.851 E(VDW )=1282.510 | | E(CDIH)=1405.241 E(NOE )=16402.415 E(PLAN)=273.985 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= 0.0000 ----------------------- | Etotal =19753.002 grad(E)=40.437 E(BOND)=388.851 E(VDW )=1282.510 | | E(CDIH)=1405.241 E(NOE )=16402.415 E(PLAN)=273.985 | ------------------------------------------------------------------------------- %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 15393 intra-atom interactions NBONDS: found 15352 intra-atom interactions --------------- cycle= 10 ------ stepsize= 0.0001 ----------------------- | Etotal =118887.090 grad(E)=389.013 E(BOND)=12196.639 E(ANGL)=78358.529 | | E(VDW )=3624.292 E(CDIH)=3131.816 E(NOE )=21068.760 E(PLAN)=507.053 | ------------------------------------------------------------------------------- NBONDS: found 15241 intra-atom interactions NBONDS: found 15222 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0001 ----------------------- | Etotal =80346.543 grad(E)=178.495 E(BOND)=4831.108 E(ANGL)=41112.570 | | E(VDW )=4426.929 E(CDIH)=3691.972 E(NOE )=25772.872 E(PLAN)=511.093 | ------------------------------------------------------------------------------- NBONDS: found 15122 intra-atom interactions --------------- cycle= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =68054.714 grad(E)=130.123 E(BOND)=3162.251 E(ANGL)=30667.662 | | E(VDW )=4276.215 E(CDIH)=4130.013 E(NOE )=25261.695 E(PLAN)=556.878 | ------------------------------------------------------------------------------- NBONDS: found 15065 intra-atom interactions --------------- cycle= 40 ------ stepsize= 0.0001 ----------------------- | Etotal =61562.986 grad(E)=96.534 E(BOND)=2350.575 E(ANGL)=26031.014 | | E(VDW )=3996.511 E(CDIH)=3909.697 E(NOE )=24730.064 E(PLAN)=545.126 | ------------------------------------------------------------------------------- NBONDS: found 14974 intra-atom interactions NBONDS: found 14865 intra-atom interactions --------------- cycle= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =57947.820 grad(E)=77.873 E(BOND)=2050.425 E(ANGL)=23693.471 | | E(VDW )=3644.131 E(CDIH)=3848.080 E(NOE )=24183.264 E(PLAN)=528.447 | ------------------------------------------------------------------------------- NBONDS: found 14761 intra-atom interactions NBONDS: found 14633 intra-atom interactions --------------- cycle= 60 ------ stepsize= 0.0001 ----------------------- | Etotal =54358.738 grad(E)=59.073 E(BOND)=1932.954 E(ANGL)=21202.261 | | E(VDW )=3316.234 E(CDIH)=3872.177 E(NOE )=23543.776 E(PLAN)=491.336 | ------------------------------------------------------------------------------- NBONDS: found 14581 intra-atom interactions NBONDS: found 14466 intra-atom interactions --------------- cycle= 70 ------ stepsize= 0.0001 ----------------------- | Etotal =50413.539 grad(E)=92.442 E(BOND)=1948.704 E(ANGL)=18516.670 | | E(VDW )=2938.397 E(CDIH)=3809.259 E(NOE )=22756.087 E(PLAN)=444.422 | ------------------------------------------------------------------------------- NBONDS: found 14353 intra-atom interactions --------------- cycle= 80 ------ stepsize= 0.0001 ----------------------- | Etotal =46902.276 grad(E)=78.285 E(BOND)=1756.033 E(ANGL)=16017.439 | | E(VDW )=2440.612 E(CDIH)=3839.186 E(NOE )=22426.061 E(PLAN)=422.945 | ------------------------------------------------------------------------------- NBONDS: found 14294 intra-atom interactions NBONDS: found 14191 intra-atom interactions --------------- cycle= 90 ------ stepsize= 0.0001 ----------------------- | Etotal =43674.547 grad(E)=82.482 E(BOND)=1835.162 E(ANGL)=13541.357 | | E(VDW )=1982.251 E(CDIH)=3871.112 E(NOE )=22033.131 E(PLAN)=411.534 | ------------------------------------------------------------------------------- NBONDS: found 14121 intra-atom interactions --------------- cycle= 100 ------ stepsize= 0.0001 ----------------------- | Etotal =41114.011 grad(E)=53.644 E(BOND)=1613.247 E(ANGL)=11916.426 | | E(VDW )=1822.156 E(CDIH)=3893.399 E(NOE )=21451.307 E(PLAN)=417.475 | ------------------------------------------------------------------------------- NBONDS: found 14064 intra-atom interactions NBONDS: found 14010 intra-atom interactions --------------- cycle= 110 ------ stepsize= 0.0001 ----------------------- | Etotal =39550.887 grad(E)=43.903 E(BOND)=1460.857 E(ANGL)=11225.089 | | E(VDW )=1639.911 E(CDIH)=3906.371 E(NOE )=20888.290 E(PLAN)=430.369 | ------------------------------------------------------------------------------- NBONDS: found 13956 intra-atom interactions --------------- cycle= 120 ------ stepsize= 0.0001 ----------------------- | Etotal =38610.465 grad(E)=43.272 E(BOND)=1349.714 E(ANGL)=10806.183 | | E(VDW )=1515.604 E(CDIH)=3956.301 E(NOE )=20533.238 E(PLAN)=449.425 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= 0.0001 ----------------------- | Etotal =37756.010 grad(E)=40.601 E(BOND)=1260.170 E(ANGL)=10328.386 | | E(VDW )=1469.608 E(CDIH)=4033.348 E(NOE )=20200.834 E(PLAN)=463.664 | ------------------------------------------------------------------------------- NBONDS: found 13856 intra-atom interactions NBONDS: found 13791 intra-atom interactions --------------- cycle= 140 ------ stepsize= 0.0001 ----------------------- | Etotal =36676.055 grad(E)=49.697 E(BOND)=1292.941 E(ANGL)=10077.593 | | E(VDW )=1369.755 E(CDIH)=3909.644 E(NOE )=19557.658 E(PLAN)=468.464 | ------------------------------------------------------------------------------- NBONDS: found 13765 intra-atom interactions --------------- cycle= 150 ------ stepsize= 0.0001 ----------------------- | Etotal =35794.781 grad(E)=34.245 E(BOND)=1209.448 E(ANGL)=10048.336 | | E(VDW )=1308.175 E(CDIH)=3794.874 E(NOE )=18964.782 E(PLAN)=469.166 | ------------------------------------------------------------------------------- NBONDS: found 13746 intra-atom interactions --------------- cycle= 160 ------ stepsize= 0.0001 ----------------------- | Etotal =34821.295 grad(E)=30.379 E(BOND)=1189.101 E(ANGL)=9911.561 | | E(VDW )=1259.485 E(CDIH)=3719.951 E(NOE )=18275.179 E(PLAN)=466.018 | ------------------------------------------------------------------------------- NBONDS: found 13670 intra-atom interactions --------------- cycle= 170 ------ stepsize= 0.0001 ----------------------- | Etotal =34170.892 grad(E)=24.983 E(BOND)=1099.283 E(ANGL)=9858.552 | | E(VDW )=1234.503 E(CDIH)=3685.799 E(NOE )=17828.721 E(PLAN)=464.034 | ------------------------------------------------------------------------------- NBONDS: found 13599 intra-atom interactions --------------- cycle= 180 ------ stepsize= 0.0001 ----------------------- | Etotal =33485.119 grad(E)=33.898 E(BOND)=1103.996 E(ANGL)=9537.748 | | E(VDW )=1225.785 E(CDIH)=3660.794 E(NOE )=17495.355 E(PLAN)=461.441 | ------------------------------------------------------------------------------- NBONDS: found 13541 intra-atom interactions NBONDS: found 13491 intra-atom interactions --------------- cycle= 190 ------ stepsize= 0.0001 ----------------------- | Etotal =32817.488 grad(E)=31.613 E(BOND)=1117.730 E(ANGL)=9119.153 | | E(VDW )=1159.991 E(CDIH)=3615.630 E(NOE )=17341.398 E(PLAN)=463.586 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0001 ----------------------- | Etotal =32323.580 grad(E)=28.149 E(BOND)=1096.646 E(ANGL)=8952.443 | | E(VDW )=1125.584 E(CDIH)=3552.020 E(NOE )=17147.696 E(PLAN)=449.191 | ------------------------------------------------------------------------------- NBONDS: found 13482 intra-atom interactions NBONDS: found 13413 intra-atom interactions --------------- cycle= 210 ------ stepsize= 0.0001 ----------------------- | Etotal =31773.192 grad(E)=30.137 E(BOND)=1151.615 E(ANGL)=8553.643 | | E(VDW )=1097.230 E(CDIH)=3467.602 E(NOE )=17065.474 E(PLAN)=437.627 | ------------------------------------------------------------------------------- NBONDS: found 13376 intra-atom interactions --------------- cycle= 220 ------ stepsize= 0.0001 ----------------------- | Etotal =31181.606 grad(E)=21.282 E(BOND)=1098.191 E(ANGL)=8116.417 | | E(VDW )=1049.323 E(CDIH)=3357.350 E(NOE )=17124.455 E(PLAN)=435.870 | ------------------------------------------------------------------------------- --------------- cycle= 230 ------ stepsize= 0.0001 ----------------------- | Etotal =30642.803 grad(E)=26.156 E(BOND)=1059.422 E(ANGL)=7949.509 | | E(VDW )=982.269 E(CDIH)=3255.182 E(NOE )=16949.522 E(PLAN)=446.900 | ------------------------------------------------------------------------------- NBONDS: found 13346 intra-atom interactions NBONDS: found 13307 intra-atom interactions --------------- cycle= 240 ------ stepsize= 0.0001 ----------------------- | Etotal =30208.202 grad(E)=21.724 E(BOND)=1000.080 E(ANGL)=7798.632 | | E(VDW )=928.236 E(CDIH)=3202.069 E(NOE )=16817.676 E(PLAN)=461.510 | ------------------------------------------------------------------------------- NBONDS: found 13274 intra-atom interactions --------------- cycle= 250 ------ stepsize= 0.0001 ----------------------- | Etotal =29892.612 grad(E)=20.154 E(BOND)=1003.858 E(ANGL)=7611.676 | | E(VDW )=893.002 E(CDIH)=3148.562 E(NOE )=16770.506 E(PLAN)=465.008 | ------------------------------------------------------------------------------- --------------- cycle= 260 ------ stepsize= 0.0001 ----------------------- | Etotal =29713.152 grad(E)=18.182 E(BOND)=1005.046 E(ANGL)=7545.346 | | E(VDW )=885.689 E(CDIH)=3110.122 E(NOE )=16704.832 E(PLAN)=462.117 | ------------------------------------------------------------------------------- NBONDS: found 13238 intra-atom interactions --------------- cycle= 270 ------ stepsize= 0.0001 ----------------------- | Etotal =29568.244 grad(E)=15.356 E(BOND)=980.422 E(ANGL)=7511.975 | | E(VDW )=867.572 E(CDIH)=3053.126 E(NOE )=16693.683 E(PLAN)=461.465 | ------------------------------------------------------------------------------- NBONDS: found 13178 intra-atom interactions --------------- cycle= 280 ------ stepsize= 0.0001 ----------------------- | Etotal =29410.938 grad(E)=16.407 E(BOND)=937.537 E(ANGL)=7467.995 | | E(VDW )=843.665 E(CDIH)=3012.520 E(NOE )=16688.479 E(PLAN)=460.743 | ------------------------------------------------------------------------------- --------------- cycle= 290 ------ stepsize= 0.0001 ----------------------- | Etotal =29253.221 grad(E)=15.919 E(BOND)=915.229 E(ANGL)=7428.099 | | E(VDW )=828.808 E(CDIH)=2969.883 E(NOE )=16658.673 E(PLAN)=452.529 | ------------------------------------------------------------------------------- NBONDS: found 13153 intra-atom interactions --------------- cycle= 300 ------ stepsize= 0.0001 ----------------------- | Etotal =29132.033 grad(E)=14.162 E(BOND)=914.031 E(ANGL)=7380.181 | | E(VDW )=825.076 E(CDIH)=2928.755 E(NOE )=16636.510 E(PLAN)=447.481 | ------------------------------------------------------------------------------- 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= 0.136592817E+10 ASSVEL: maxwell distribution CENMAS: Information about center of free masses position [A] : 0.00001 0.00000 0.00000 velocity [A/ps] : -0.05349 0.08570 -0.10837 ang. mom. [amu A/ps] : -46496.90738 -19688.69684 159687.83426 kin. ener. [Kcal/mol] : 1.77577 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODIMP: improper type-based parameters retrieved NBONDS: generating intra-molecular exclusion list with mode=-2 MAKINB: mode -2 found 728 exclusions and 0 interactions(1-4) NBONDS: found 13138 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=38503.495 E(kin)=5558.561 temperature=2754.500 | | Etotal =32944.934 grad(E)=80.879 E(BOND)=91.403 E(ANGL)=738.018 | | E(DIHE)=0.000 E(IMPR)=11277.692 E(VDW )=825.076 E(CDIH)=2928.755 | | E(NOE )=16636.510 E(PLAN)=447.481 | ------------------------------------------------------------------------------- NBONDS: found 13164 intra-atom interactions NBONDS: found 13191 intra-atom interactions NBONDS: found 13171 intra-atom interactions NBONDS: found 13127 intra-atom interactions NBONDS: found 13132 intra-atom interactions NBONDS: found 13079 intra-atom interactions NBONDS: found 13085 intra-atom interactions NBONDS: found 13061 intra-atom interactions NBONDS: found 13118 intra-atom interactions NBONDS: found 13185 intra-atom interactions NBONDS: found 13257 intra-atom interactions NBONDS: found 13283 intra-atom interactions NBONDS: found 13285 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=34761.997 E(kin)=6933.606 temperature=3435.893 | | Etotal =27828.391 grad(E)=71.500 E(BOND)=3278.302 E(ANGL)=5329.379 | | E(DIHE)=0.000 E(IMPR)=5764.026 E(VDW )=688.215 E(CDIH)=1628.974 | | E(NOE )=10798.751 E(PLAN)=340.743 | ------------------------------------------------------------------------------- NBONDS: found 13278 intra-atom interactions NBONDS: found 13306 intra-atom interactions NBONDS: found 13343 intra-atom interactions NBONDS: found 13317 intra-atom interactions NBONDS: found 13340 intra-atom interactions NBONDS: found 13305 intra-atom interactions NBONDS: found 13328 intra-atom interactions NBONDS: found 13308 intra-atom interactions NBONDS: found 13286 intra-atom interactions NBONDS: found 13265 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=32751.669 E(kin)=6637.525 temperature=3289.172 | | Etotal =26114.144 grad(E)=66.965 E(BOND)=2743.975 E(ANGL)=4970.824 | | E(DIHE)=0.000 E(IMPR)=5649.974 E(VDW )=699.371 E(CDIH)=1623.939 | | E(NOE )=10169.683 E(PLAN)=256.378 | ------------------------------------------------------------------------------- NBONDS: found 13205 intra-atom interactions NBONDS: found 13140 intra-atom interactions NBONDS: found 13093 intra-atom interactions NBONDS: found 13060 intra-atom interactions NBONDS: found 13023 intra-atom interactions NBONDS: found 12945 intra-atom interactions NBONDS: found 12961 intra-atom interactions NBONDS: found 12977 intra-atom interactions NBONDS: found 12959 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=31654.004 E(kin)=6470.509 temperature=3206.409 | | Etotal =25183.496 grad(E)=68.991 E(BOND)=2779.188 E(ANGL)=4981.945 | | E(DIHE)=0.000 E(IMPR)=5221.334 E(VDW )=480.213 E(CDIH)=1507.880 | | E(NOE )=10075.003 E(PLAN)=137.932 | ------------------------------------------------------------------------------- NBONDS: found 12953 intra-atom interactions NBONDS: found 12956 intra-atom interactions NBONDS: found 12934 intra-atom interactions NBONDS: found 12940 intra-atom interactions NBONDS: found 12962 intra-atom interactions NBONDS: found 12932 intra-atom interactions NBONDS: found 12916 intra-atom interactions NBONDS: found 12919 intra-atom interactions NBONDS: found 12888 intra-atom interactions NBONDS: found 12831 intra-atom interactions NBONDS: found 12754 intra-atom interactions NBONDS: found 12696 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=30174.872 E(kin)=6899.993 temperature=3419.236 | | Etotal =23274.880 grad(E)=66.820 E(BOND)=2713.705 E(ANGL)=4611.004 | | E(DIHE)=0.000 E(IMPR)=4713.368 E(VDW )=468.893 E(CDIH)=1126.168 | | E(NOE )=9440.842 E(PLAN)=200.900 | ------------------------------------------------------------------------------- NBONDS: found 12626 intra-atom interactions NBONDS: found 12628 intra-atom interactions NBONDS: found 12556 intra-atom interactions NBONDS: found 12558 intra-atom interactions NBONDS: found 12525 intra-atom interactions NBONDS: found 12468 intra-atom interactions NBONDS: found 12481 intra-atom interactions NBONDS: found 12499 intra-atom interactions NBONDS: found 12497 intra-atom interactions NBONDS: found 12516 intra-atom interactions NBONDS: found 12556 intra-atom interactions NBONDS: found 12562 intra-atom interactions NBONDS: found 12574 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=29169.008 E(kin)=6519.187 temperature=3230.531 | | Etotal =22649.821 grad(E)=68.627 E(BOND)=2728.442 E(ANGL)=4766.910 | | E(DIHE)=0.000 E(IMPR)=4356.830 E(VDW )=428.004 E(CDIH)=1121.912 | | E(NOE )=9109.132 E(PLAN)=138.591 | ------------------------------------------------------------------------------- NBONDS: found 12576 intra-atom interactions NBONDS: found 12601 intra-atom interactions NBONDS: found 12594 intra-atom interactions NBONDS: found 12598 intra-atom interactions NBONDS: found 12568 intra-atom interactions NBONDS: found 12525 intra-atom interactions NBONDS: found 12539 intra-atom interactions NBONDS: found 12464 intra-atom interactions NBONDS: found 12421 intra-atom interactions NBONDS: found 12405 intra-atom interactions NBONDS: found 12409 intra-atom interactions NBONDS: found 12368 intra-atom interactions NBONDS: found 12316 intra-atom interactions NBONDS: found 12282 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=27856.532 E(kin)=6582.180 temperature=3261.746 | | Etotal =21274.353 grad(E)=67.479 E(BOND)=2424.077 E(ANGL)=4651.847 | | E(DIHE)=0.000 E(IMPR)=3644.607 E(VDW )=475.047 E(CDIH)=1216.921 | | E(NOE )=8724.349 E(PLAN)=137.506 | ------------------------------------------------------------------------------- NBONDS: found 12287 intra-atom interactions NBONDS: found 12289 intra-atom interactions NBONDS: found 12296 intra-atom interactions NBONDS: found 12326 intra-atom interactions NBONDS: found 12305 intra-atom interactions NBONDS: found 12344 intra-atom interactions NBONDS: found 12316 intra-atom interactions NBONDS: found 12360 intra-atom interactions NBONDS: found 12367 intra-atom interactions NBONDS: found 12396 intra-atom interactions NBONDS: found 12358 intra-atom interactions NBONDS: found 12317 intra-atom interactions NBONDS: found 12279 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=27077.704 E(kin)=6401.021 temperature=3171.975 | | Etotal =20676.683 grad(E)=66.667 E(BOND)=2501.895 E(ANGL)=4247.707 | | E(DIHE)=0.000 E(IMPR)=3579.145 E(VDW )=417.802 E(CDIH)=1145.611 | | E(NOE )=8636.025 E(PLAN)=148.498 | ------------------------------------------------------------------------------- NBONDS: found 12287 intra-atom interactions NBONDS: found 12294 intra-atom interactions NBONDS: found 12302 intra-atom interactions NBONDS: found 12269 intra-atom interactions NBONDS: found 12239 intra-atom interactions NBONDS: found 12204 intra-atom interactions NBONDS: found 12156 intra-atom interactions CENMAS: Information about center of free masses position [A] : 0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> constraints inter (all) (all) weights * 0.2 dihe 0.1 impr 0.1 vdw 20 end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep1 time=$high_timestep iasvel=current firstt=$init_t DYNAmics> tcoup=true tbath=$init_t nprint=100 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 NBONDS: generating intra-molecular exclusion list with mode=-2 MAKINB: mode -2 found 728 exclusions and 0 interactions(1-4) NBONDS: found 12173 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=38266.138 E(kin)=6368.714 temperature=3155.965 | | Etotal =31897.424 grad(E)=127.795 E(BOND)=5342.358 E(ANGL)=8792.902 | | E(DIHE)=0.000 E(IMPR)=7490.018 E(VDW )=397.571 E(CDIH)=1196.762 | | E(NOE )=8534.279 E(PLAN)=143.534 | ------------------------------------------------------------------------------- NBONDS: found 12181 intra-atom interactions NBONDS: found 12119 intra-atom interactions NBONDS: found 12145 intra-atom interactions NBONDS: found 12149 intra-atom interactions NBONDS: found 12151 intra-atom interactions NBONDS: found 12135 intra-atom interactions NBONDS: found 12090 intra-atom interactions NBONDS: found 12073 intra-atom interactions NBONDS: found 11997 intra-atom interactions NBONDS: found 11933 intra-atom interactions NBONDS: found 11986 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=33250.838 E(kin)=6605.886 temperature=3273.494 | | Etotal =26644.952 grad(E)=99.591 E(BOND)=3145.079 E(ANGL)=5423.665 | | E(DIHE)=0.000 E(IMPR)=6029.191 E(VDW )=380.073 E(CDIH)=1386.170 | | E(NOE )=10102.372 E(PLAN)=178.402 | ------------------------------------------------------------------------------- NBONDS: found 11941 intra-atom interactions NBONDS: found 11934 intra-atom interactions NBONDS: found 11951 intra-atom interactions NBONDS: found 11949 intra-atom interactions NBONDS: found 11986 intra-atom interactions NBONDS: found 11950 intra-atom interactions NBONDS: found 11938 intra-atom interactions NBONDS: found 11910 intra-atom interactions NBONDS: found 11931 intra-atom interactions NBONDS: found 11946 intra-atom interactions NBONDS: found 11894 intra-atom interactions NBONDS: found 11882 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=32518.161 E(kin)=6863.575 temperature=3401.190 | | Etotal =25654.586 grad(E)=92.805 E(BOND)=2919.797 E(ANGL)=5239.494 | | E(DIHE)=0.000 E(IMPR)=5497.068 E(VDW )=436.204 E(CDIH)=1200.163 | | E(NOE )=10182.369 E(PLAN)=179.491 | ------------------------------------------------------------------------------- NBONDS: found 11859 intra-atom interactions NBONDS: found 11833 intra-atom interactions NBONDS: found 11798 intra-atom interactions NBONDS: found 11821 intra-atom interactions NBONDS: found 11818 intra-atom interactions NBONDS: found 11783 intra-atom interactions NBONDS: found 11781 intra-atom interactions NBONDS: found 11788 intra-atom interactions NBONDS: found 11805 intra-atom interactions NBONDS: found 11830 intra-atom interactions NBONDS: found 11850 intra-atom interactions NBONDS: found 11810 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=31040.956 E(kin)=6341.615 temperature=3142.537 | | Etotal =24699.340 grad(E)=94.236 E(BOND)=2656.957 E(ANGL)=5659.173 | | E(DIHE)=0.000 E(IMPR)=4639.346 E(VDW )=726.635 E(CDIH)=1132.356 | | E(NOE )=9681.884 E(PLAN)=202.991 | ------------------------------------------------------------------------------- NBONDS: found 11832 intra-atom interactions NBONDS: found 11801 intra-atom interactions NBONDS: found 11794 intra-atom interactions NBONDS: found 11827 intra-atom interactions NBONDS: found 11835 intra-atom interactions NBONDS: found 11884 intra-atom interactions NBONDS: found 11944 intra-atom interactions NBONDS: found 11999 intra-atom interactions NBONDS: found 12036 intra-atom interactions NBONDS: found 12076 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=29516.293 E(kin)=6302.326 temperature=3123.067 | | Etotal =23213.967 grad(E)=89.401 E(BOND)=2793.773 E(ANGL)=5471.200 | | E(DIHE)=0.000 E(IMPR)=4705.014 E(VDW )=753.270 E(CDIH)=1085.457 | | E(NOE )=8260.901 E(PLAN)=144.351 | ------------------------------------------------------------------------------- NBONDS: found 12149 intra-atom interactions NBONDS: found 12199 intra-atom interactions NBONDS: found 12176 intra-atom interactions NBONDS: found 12216 intra-atom interactions NBONDS: found 12245 intra-atom interactions NBONDS: found 12223 intra-atom interactions NBONDS: found 12259 intra-atom interactions NBONDS: found 12337 intra-atom interactions NBONDS: found 12359 intra-atom interactions NBONDS: found 12381 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=29097.648 E(kin)=6194.556 temperature=3069.663 | | Etotal =22903.092 grad(E)=92.371 E(BOND)=2964.300 E(ANGL)=5255.796 | | E(DIHE)=0.000 E(IMPR)=4649.017 E(VDW )=752.931 E(CDIH)=1121.018 | | E(NOE )=7915.365 E(PLAN)=244.664 | ------------------------------------------------------------------------------- NBONDS: found 12305 intra-atom interactions NBONDS: found 12262 intra-atom interactions NBONDS: found 12208 intra-atom interactions NBONDS: found 12144 intra-atom interactions NBONDS: found 12103 intra-atom interactions NBONDS: found 12096 intra-atom interactions NBONDS: found 12050 intra-atom interactions NBONDS: found 12044 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=28858.501 E(kin)=6195.147 temperature=3069.955 | | Etotal =22663.355 grad(E)=96.702 E(BOND)=2670.502 E(ANGL)=4917.083 | | E(DIHE)=0.000 E(IMPR)=4534.025 E(VDW )=515.816 E(CDIH)=1098.054 | | E(NOE )=8699.902 E(PLAN)=227.972 | ------------------------------------------------------------------------------- NBONDS: found 11953 intra-atom interactions NBONDS: found 11868 intra-atom interactions NBONDS: found 11910 intra-atom interactions NBONDS: found 11912 intra-atom interactions NBONDS: found 11921 intra-atom interactions NBONDS: found 11935 intra-atom interactions NBONDS: found 11986 intra-atom interactions NBONDS: found 12006 intra-atom interactions NBONDS: found 12032 intra-atom interactions NBONDS: found 12061 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=28754.908 E(kin)=6122.328 temperature=3033.870 | | Etotal =22632.580 grad(E)=92.071 E(BOND)=2881.212 E(ANGL)=5181.996 | | E(DIHE)=0.000 E(IMPR)=4648.070 E(VDW )=650.692 E(CDIH)=1163.529 | | E(NOE )=7877.040 E(PLAN)=230.043 | ------------------------------------------------------------------------------- NBONDS: found 12102 intra-atom interactions NBONDS: found 12134 intra-atom interactions NBONDS: found 12174 intra-atom interactions NBONDS: found 12178 intra-atom interactions NBONDS: found 12160 intra-atom interactions CENMAS: Information about center of free masses position [A] : 0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> constraints inter (all) (all) weights * 0.2 dihe 0.2 impr 0.2 vdw 0.01 end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> parameter nbonds repel=0.9 end end X-PLOR> dynamics verlet DYNAmics> nstep=$nstep1 time=$high_timestep iasvel=current firstt=$init_t DYNAmics> tcoup=true tbath=$init_t nprint=100 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-2 MAKINB: mode -2 found 728 exclusions and 0 interactions(1-4) NBONDS: found 12139 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=32552.055 E(kin)=6114.439 temperature=3029.961 | | Etotal =26437.615 grad(E)=108.415 E(BOND)=2849.142 E(ANGL)=5333.996 | | E(DIHE)=0.000 E(IMPR)=8820.421 E(VDW )=365.759 E(CDIH)=1240.184 | | E(NOE )=7576.548 E(PLAN)=251.565 | ------------------------------------------------------------------------------- NBONDS: found 12185 intra-atom interactions NBONDS: found 12252 intra-atom interactions NBONDS: found 12287 intra-atom interactions NBONDS: found 12296 intra-atom interactions NBONDS: found 12313 intra-atom interactions NBONDS: found 12327 intra-atom interactions NBONDS: found 12352 intra-atom interactions NBONDS: found 12369 intra-atom interactions NBONDS: found 12399 intra-atom interactions NBONDS: found 12441 intra-atom interactions NBONDS: found 12445 intra-atom interactions NBONDS: found 12479 intra-atom interactions NBONDS: found 12497 intra-atom interactions NBONDS: found 12498 intra-atom interactions NBONDS: found 12497 intra-atom interactions NBONDS: found 12496 intra-atom interactions NBONDS: found 12517 intra-atom interactions NBONDS: found 12543 intra-atom interactions NBONDS: found 12581 intra-atom interactions NBONDS: found 12605 intra-atom interactions NBONDS: found 12637 intra-atom interactions NBONDS: found 12658 intra-atom interactions NBONDS: found 12658 intra-atom interactions NBONDS: found 12658 intra-atom interactions NBONDS: found 12650 intra-atom interactions NBONDS: found 12670 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=33065.123 E(kin)=9510.061 temperature=4712.635 | | Etotal =23555.062 grad(E)=112.503 E(BOND)=3165.342 E(ANGL)=6757.651 | | E(DIHE)=0.000 E(IMPR)=2881.861 E(VDW )=452.196 E(CDIH)=1411.938 | | E(NOE )=8449.511 E(PLAN)=436.562 | ------------------------------------------------------------------------------- NBONDS: found 12686 intra-atom interactions NBONDS: found 12681 intra-atom interactions NBONDS: found 12706 intra-atom interactions NBONDS: found 12678 intra-atom interactions NBONDS: found 12684 intra-atom interactions NBONDS: found 12704 intra-atom interactions NBONDS: found 12711 intra-atom interactions NBONDS: found 12720 intra-atom interactions NBONDS: found 12737 intra-atom interactions NBONDS: found 12751 intra-atom interactions NBONDS: found 12777 intra-atom interactions NBONDS: found 12778 intra-atom interactions NBONDS: found 12815 intra-atom interactions NBONDS: found 12816 intra-atom interactions NBONDS: found 12830 intra-atom interactions NBONDS: found 12849 intra-atom interactions NBONDS: found 12829 intra-atom interactions NBONDS: found 12816 intra-atom interactions NBONDS: found 12812 intra-atom interactions NBONDS: found 12841 intra-atom interactions NBONDS: found 12886 intra-atom interactions NBONDS: found 12919 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=27306.307 E(kin)=7051.643 temperature=3494.385 | | Etotal =20254.664 grad(E)=102.701 E(BOND)=2729.090 E(ANGL)=4974.240 | | E(DIHE)=0.000 E(IMPR)=1923.237 E(VDW )=447.965 E(CDIH)=1461.081 | | E(NOE )=8468.839 E(PLAN)=250.212 | ------------------------------------------------------------------------------- NBONDS: found 12936 intra-atom interactions NBONDS: found 12906 intra-atom interactions NBONDS: found 12921 intra-atom interactions NBONDS: found 12948 intra-atom interactions NBONDS: found 12958 intra-atom interactions NBONDS: found 12994 intra-atom interactions NBONDS: found 13017 intra-atom interactions NBONDS: found 13043 intra-atom interactions NBONDS: found 13045 intra-atom interactions NBONDS: found 13058 intra-atom interactions NBONDS: found 13069 intra-atom interactions NBONDS: found 13037 intra-atom interactions NBONDS: found 13068 intra-atom interactions NBONDS: found 13082 intra-atom interactions NBONDS: found 13136 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=25967.884 E(kin)=6434.417 temperature=3188.524 | | Etotal =19533.467 grad(E)=89.881 E(BOND)=2615.597 E(ANGL)=5066.382 | | E(DIHE)=0.000 E(IMPR)=1915.909 E(VDW )=456.171 E(CDIH)=1367.494 | | E(NOE )=7846.460 E(PLAN)=265.454 | ------------------------------------------------------------------------------- NBONDS: found 13160 intra-atom interactions NBONDS: found 13177 intra-atom interactions NBONDS: found 13231 intra-atom interactions NBONDS: found 13287 intra-atom interactions NBONDS: found 13351 intra-atom interactions NBONDS: found 13384 intra-atom interactions NBONDS: found 13410 intra-atom interactions NBONDS: found 13424 intra-atom interactions NBONDS: found 13457 intra-atom interactions NBONDS: found 13494 intra-atom interactions NBONDS: found 13556 intra-atom interactions NBONDS: found 13575 intra-atom interactions NBONDS: found 13587 intra-atom interactions NBONDS: found 13649 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=25466.356 E(kin)=6179.586 temperature=3062.244 | | Etotal =19286.770 grad(E)=85.146 E(BOND)=2598.321 E(ANGL)=5003.527 | | E(DIHE)=0.000 E(IMPR)=1962.986 E(VDW )=460.016 E(CDIH)=1192.493 | | E(NOE )=7891.848 E(PLAN)=177.580 | ------------------------------------------------------------------------------- NBONDS: found 13744 intra-atom interactions NBONDS: found 13887 intra-atom interactions NBONDS: found 13979 intra-atom interactions NBONDS: found 14033 intra-atom interactions NBONDS: found 14057 intra-atom interactions NBONDS: found 14117 intra-atom interactions NBONDS: found 14186 intra-atom interactions NBONDS: found 14205 intra-atom interactions NBONDS: found 14283 intra-atom interactions NBONDS: found 14364 intra-atom interactions NBONDS: found 14430 intra-atom interactions NBONDS: found 14516 intra-atom interactions NBONDS: found 14549 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=25058.336 E(kin)=6044.709 temperature=2995.407 | | Etotal =19013.627 grad(E)=89.960 E(BOND)=2526.270 E(ANGL)=4950.953 | | E(DIHE)=0.000 E(IMPR)=2034.169 E(VDW )=509.965 E(CDIH)=1301.653 | | E(NOE )=7490.405 E(PLAN)=200.211 | ------------------------------------------------------------------------------- NBONDS: found 14647 intra-atom interactions NBONDS: found 14722 intra-atom interactions NBONDS: found 14732 intra-atom interactions NBONDS: found 14775 intra-atom interactions NBONDS: found 14806 intra-atom interactions NBONDS: found 14837 intra-atom interactions NBONDS: found 14801 intra-atom interactions NBONDS: found 14838 intra-atom interactions NBONDS: found 14878 intra-atom interactions NBONDS: found 14886 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=24855.402 E(kin)=6139.106 temperature=3042.185 | | Etotal =18716.297 grad(E)=90.995 E(BOND)=2437.936 E(ANGL)=4887.480 | | E(DIHE)=0.000 E(IMPR)=1895.637 E(VDW )=539.745 E(CDIH)=1158.862 | | E(NOE )=7629.140 E(PLAN)=167.497 | ------------------------------------------------------------------------------- NBONDS: found 14917 intra-atom interactions NBONDS: found 14917 intra-atom interactions NBONDS: found 14983 intra-atom interactions NBONDS: found 14994 intra-atom interactions NBONDS: found 15029 intra-atom interactions NBONDS: found 15004 intra-atom interactions NBONDS: found 15075 intra-atom interactions NBONDS: found 15159 intra-atom interactions NBONDS: found 15294 intra-atom interactions NBONDS: found 15370 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=25039.715 E(kin)=6191.366 temperature=3068.082 | | Etotal =18848.349 grad(E)=98.282 E(BOND)=2445.596 E(ANGL)=4819.476 | | E(DIHE)=0.000 E(IMPR)=1727.841 E(VDW )=579.913 E(CDIH)=1280.004 | | E(NOE )=7730.255 E(PLAN)=265.265 | ------------------------------------------------------------------------------- NBONDS: found 15436 intra-atom interactions NBONDS: found 15542 intra-atom interactions NBONDS: found 15605 intra-atom interactions NBONDS: found 15645 intra-atom interactions NBONDS: found 15664 intra-atom interactions CENMAS: Information about center of free masses position [A] : 0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> constraints inter (all) (all) weights * 0.4 dihe 0.4 impr 0.4 vdw 0.003 end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> parameter nbonds nbxmod=-3 end end X-PLOR> dynamics verlet DYNAmics> nstep=$nstep2 time=$high_timestep iasvel=current firstt=$init_t DYNAmics> tcoup=true tbath=$init_t nprint=100 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 14365 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=33617.799 E(kin)=6251.352 temperature=3097.807 | | Etotal =27366.447 grad(E)=175.631 E(BOND)=4409.136 E(ANGL)=9557.799 | | E(DIHE)=0.000 E(IMPR)=4234.510 E(VDW )=120.786 E(CDIH)=1181.286 | | E(NOE )=7671.482 E(PLAN)=191.449 | ------------------------------------------------------------------------------- NBONDS: found 14417 intra-atom interactions NBONDS: found 14512 intra-atom interactions NBONDS: found 14523 intra-atom interactions NBONDS: found 14570 intra-atom interactions NBONDS: found 14589 intra-atom interactions NBONDS: found 14524 intra-atom interactions NBONDS: found 14487 intra-atom interactions NBONDS: found 14493 intra-atom interactions NBONDS: found 14507 intra-atom interactions NBONDS: found 14496 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=29332.967 E(kin)=6440.648 temperature=3191.611 | | Etotal =22892.319 grad(E)=127.724 E(BOND)=2708.950 E(ANGL)=6580.681 | | E(DIHE)=0.000 E(IMPR)=2548.923 E(VDW )=122.287 E(CDIH)=1377.135 | | E(NOE )=9285.552 E(PLAN)=268.790 | ------------------------------------------------------------------------------- NBONDS: found 14546 intra-atom interactions NBONDS: found 14585 intra-atom interactions NBONDS: found 14579 intra-atom interactions NBONDS: found 14620 intra-atom interactions NBONDS: found 14724 intra-atom interactions NBONDS: found 14792 intra-atom interactions NBONDS: found 14812 intra-atom interactions NBONDS: found 14873 intra-atom interactions NBONDS: found 14904 intra-atom interactions NBONDS: found 15012 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=28368.203 E(kin)=6327.740 temperature=3135.661 | | Etotal =22040.462 grad(E)=121.133 E(BOND)=2603.893 E(ANGL)=5923.113 | | E(DIHE)=0.000 E(IMPR)=2135.833 E(VDW )=125.949 E(CDIH)=1270.152 | | E(NOE )=9723.417 E(PLAN)=258.105 | ------------------------------------------------------------------------------- NBONDS: found 15054 intra-atom interactions NBONDS: found 15046 intra-atom interactions NBONDS: found 15055 intra-atom interactions NBONDS: found 15076 intra-atom interactions NBONDS: found 15097 intra-atom interactions NBONDS: found 15088 intra-atom interactions NBONDS: found 15076 intra-atom interactions NBONDS: found 15068 intra-atom interactions NBONDS: found 15069 intra-atom interactions NBONDS: found 15136 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=27893.249 E(kin)=6176.792 temperature=3060.860 | | Etotal =21716.457 grad(E)=123.694 E(BOND)=2331.685 E(ANGL)=6117.906 | | E(DIHE)=0.000 E(IMPR)=1831.480 E(VDW )=136.396 E(CDIH)=1325.758 | | E(NOE )=9742.981 E(PLAN)=230.251 | ------------------------------------------------------------------------------- NBONDS: found 15132 intra-atom interactions NBONDS: found 15174 intra-atom interactions NBONDS: found 15210 intra-atom interactions NBONDS: found 15280 intra-atom interactions NBONDS: found 15395 intra-atom interactions NBONDS: found 15446 intra-atom interactions NBONDS: found 15516 intra-atom interactions NBONDS: found 15574 intra-atom interactions NBONDS: found 15626 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=27842.186 E(kin)=6020.403 temperature=2983.363 | | Etotal =21821.783 grad(E)=120.286 E(BOND)=2471.739 E(ANGL)=6291.960 | | E(DIHE)=0.000 E(IMPR)=1748.433 E(VDW )=149.258 E(CDIH)=1407.128 | | E(NOE )=9531.224 E(PLAN)=222.041 | ------------------------------------------------------------------------------- NBONDS: found 15712 intra-atom interactions NBONDS: found 15785 intra-atom interactions NBONDS: found 15850 intra-atom interactions NBONDS: found 15875 intra-atom interactions NBONDS: found 15899 intra-atom interactions NBONDS: found 15942 intra-atom interactions NBONDS: found 16020 intra-atom interactions NBONDS: found 16096 intra-atom interactions NBONDS: found 16102 intra-atom interactions NBONDS: found 16166 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=27918.585 E(kin)=6017.459 temperature=2981.904 | | Etotal =21901.126 grad(E)=121.946 E(BOND)=2461.804 E(ANGL)=6266.029 | | E(DIHE)=0.000 E(IMPR)=1592.364 E(VDW )=152.335 E(CDIH)=1563.654 | | E(NOE )=9643.747 E(PLAN)=221.194 | ------------------------------------------------------------------------------- NBONDS: found 16142 intra-atom interactions NBONDS: found 16129 intra-atom interactions NBONDS: found 16124 intra-atom interactions NBONDS: found 16058 intra-atom interactions NBONDS: found 15954 intra-atom interactions NBONDS: found 15952 intra-atom interactions NBONDS: found 15935 intra-atom interactions NBONDS: found 15995 intra-atom interactions NBONDS: found 15985 intra-atom interactions NBONDS: found 15992 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=28047.510 E(kin)=6157.801 temperature=3051.449 | | Etotal =21889.709 grad(E)=122.104 E(BOND)=2724.738 E(ANGL)=6136.217 | | E(DIHE)=0.000 E(IMPR)=1565.287 E(VDW )=151.756 E(CDIH)=1400.233 | | E(NOE )=9654.152 E(PLAN)=257.325 | ------------------------------------------------------------------------------- NBONDS: found 16156 intra-atom interactions NBONDS: found 16174 intra-atom interactions NBONDS: found 16289 intra-atom interactions NBONDS: found 16365 intra-atom interactions NBONDS: found 16437 intra-atom interactions NBONDS: found 16487 intra-atom interactions NBONDS: found 16553 intra-atom interactions NBONDS: found 16650 intra-atom interactions NBONDS: found 16770 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=28401.277 E(kin)=6050.043 temperature=2998.050 | | Etotal =22351.234 grad(E)=121.516 E(BOND)=2848.942 E(ANGL)=6375.173 | | E(DIHE)=0.000 E(IMPR)=1828.624 E(VDW )=167.953 E(CDIH)=1475.484 | | E(NOE )=9428.792 E(PLAN)=226.267 | ------------------------------------------------------------------------------- NBONDS: found 16874 intra-atom interactions NBONDS: found 16989 intra-atom interactions NBONDS: found 17061 intra-atom interactions NBONDS: found 17179 intra-atom interactions NBONDS: found 17214 intra-atom interactions NBONDS: found 17255 intra-atom interactions NBONDS: found 17329 intra-atom interactions NBONDS: found 17364 intra-atom interactions NBONDS: found 17309 intra-atom interactions NBONDS: found 17291 intra-atom interactions --------------- step= 800 at 1.60000 ps -------------------------------- | E(kin)+E(total)=28366.087 E(kin)=6375.118 temperature=3159.139 | | Etotal =21990.969 grad(E)=115.797 E(BOND)=2304.856 E(ANGL)=6207.189 | | E(DIHE)=0.000 E(IMPR)=1844.247 E(VDW )=178.212 E(CDIH)=1490.955 | | E(NOE )=9788.816 E(PLAN)=176.695 | ------------------------------------------------------------------------------- NBONDS: found 17239 intra-atom interactions NBONDS: found 17175 intra-atom interactions NBONDS: found 17150 intra-atom interactions NBONDS: found 17202 intra-atom interactions NBONDS: found 17232 intra-atom interactions NBONDS: found 17281 intra-atom interactions NBONDS: found 17314 intra-atom interactions NBONDS: found 17335 intra-atom interactions NBONDS: found 17361 intra-atom interactions --------------- step= 900 at 1.80000 ps -------------------------------- | E(kin)+E(total)=28319.290 E(kin)=5776.962 temperature=2862.727 | | Etotal =22542.328 grad(E)=131.041 E(BOND)=2769.639 E(ANGL)=6200.548 | | E(DIHE)=0.000 E(IMPR)=2001.386 E(VDW )=183.770 E(CDIH)=1410.463 | | E(NOE )=9749.550 E(PLAN)=226.972 | ------------------------------------------------------------------------------- NBONDS: found 17410 intra-atom interactions NBONDS: found 17370 intra-atom interactions NBONDS: found 17409 intra-atom interactions NBONDS: found 17450 intra-atom interactions NBONDS: found 17468 intra-atom interactions NBONDS: found 17468 intra-atom interactions NBONDS: found 17529 intra-atom interactions NBONDS: found 17553 intra-atom interactions NBONDS: found 17600 intra-atom interactions --------------- step= 1000 at 2.00000 ps -------------------------------- | E(kin)+E(total)=28153.925 E(kin)=6020.506 temperature=2983.414 | | Etotal =22133.419 grad(E)=127.062 E(BOND)=2775.124 E(ANGL)=6212.494 | | E(DIHE)=0.000 E(IMPR)=1841.103 E(VDW )=187.002 E(CDIH)=1332.783 | | E(NOE )=9532.932 E(PLAN)=251.981 | ------------------------------------------------------------------------------- NBONDS: found 17681 intra-atom interactions NBONDS: found 17727 intra-atom interactions NBONDS: found 17726 intra-atom interactions NBONDS: found 17727 intra-atom interactions NBONDS: found 17698 intra-atom interactions NBONDS: found 17734 intra-atom interactions NBONDS: found 17777 intra-atom interactions NBONDS: found 17794 intra-atom interactions NBONDS: found 17897 intra-atom interactions --------------- step= 1100 at 2.20000 ps -------------------------------- | E(kin)+E(total)=28125.204 E(kin)=6291.856 temperature=3117.879 | | Etotal =21833.347 grad(E)=117.245 E(BOND)=2413.539 E(ANGL)=6122.155 | | E(DIHE)=0.000 E(IMPR)=2076.502 E(VDW )=180.693 E(CDIH)=1198.829 | | E(NOE )=9623.881 E(PLAN)=217.748 | ------------------------------------------------------------------------------- NBONDS: found 17904 intra-atom interactions NBONDS: found 17925 intra-atom interactions NBONDS: found 17884 intra-atom interactions NBONDS: found 17906 intra-atom interactions NBONDS: found 17824 intra-atom interactions NBONDS: found 17805 intra-atom interactions NBONDS: found 17807 intra-atom interactions NBONDS: found 17680 intra-atom interactions NBONDS: found 17593 intra-atom interactions --------------- step= 1200 at 2.40000 ps -------------------------------- | E(kin)+E(total)=28102.040 E(kin)=6137.604 temperature=3041.440 | | Etotal =21964.436 grad(E)=126.059 E(BOND)=2595.909 E(ANGL)=6076.314 | | E(DIHE)=0.000 E(IMPR)=1862.148 E(VDW )=168.586 E(CDIH)=1414.367 | | E(NOE )=9571.933 E(PLAN)=275.179 | ------------------------------------------------------------------------------- NBONDS: found 17610 intra-atom interactions NBONDS: found 17631 intra-atom interactions NBONDS: found 17535 intra-atom interactions NBONDS: found 17510 intra-atom interactions NBONDS: found 17505 intra-atom interactions NBONDS: found 17481 intra-atom interactions NBONDS: found 17531 intra-atom interactions NBONDS: found 17601 intra-atom interactions --------------- step= 1300 at 2.60000 ps -------------------------------- | E(kin)+E(total)=28380.853 E(kin)=5827.505 temperature=2887.773 | | Etotal =22553.348 grad(E)=128.737 E(BOND)=2475.714 E(ANGL)=6436.379 | | E(DIHE)=0.000 E(IMPR)=2063.300 E(VDW )=168.269 E(CDIH)=1356.096 | | E(NOE )=9752.908 E(PLAN)=300.682 | ------------------------------------------------------------------------------- NBONDS: found 17622 intra-atom interactions NBONDS: found 17553 intra-atom interactions NBONDS: found 17528 intra-atom interactions NBONDS: found 17422 intra-atom interactions NBONDS: found 17408 intra-atom interactions NBONDS: found 17448 intra-atom interactions NBONDS: found 17441 intra-atom interactions NBONDS: found 17477 intra-atom interactions NBONDS: found 17479 intra-atom interactions --------------- step= 1400 at 2.80000 ps -------------------------------- | E(kin)+E(total)=28503.752 E(kin)=5772.210 temperature=2860.373 | | Etotal =22731.542 grad(E)=130.928 E(BOND)=2801.884 E(ANGL)=6600.090 | | E(DIHE)=0.000 E(IMPR)=1895.511 E(VDW )=166.936 E(CDIH)=1450.414 | | E(NOE )=9553.779 E(PLAN)=262.927 | ------------------------------------------------------------------------------- NBONDS: found 17569 intra-atom interactions NBONDS: found 17685 intra-atom interactions NBONDS: found 17746 intra-atom interactions NBONDS: found 17817 intra-atom interactions NBONDS: found 17945 intra-atom interactions NBONDS: found 17977 intra-atom interactions NBONDS: found 18015 intra-atom interactions NBONDS: found 18091 intra-atom interactions --------------- step= 1500 at 3.00000 ps -------------------------------- | E(kin)+E(total)=28247.402 E(kin)=6117.198 temperature=3031.329 | | Etotal =22130.204 grad(E)=129.926 E(BOND)=2820.519 E(ANGL)=6052.509 | | E(DIHE)=0.000 E(IMPR)=2022.053 E(VDW )=178.411 E(CDIH)=1358.429 | | E(NOE )=9406.540 E(PLAN)=291.743 | ------------------------------------------------------------------------------- NBONDS: found 18198 intra-atom interactions NBONDS: found 18245 intra-atom interactions NBONDS: found 18317 intra-atom interactions NBONDS: found 18335 intra-atom interactions NBONDS: found 18494 intra-atom interactions NBONDS: found 18620 intra-atom interactions NBONDS: found 18712 intra-atom interactions NBONDS: found 18837 intra-atom interactions NBONDS: found 18932 intra-atom interactions --------------- step= 1600 at 3.20000 ps -------------------------------- | E(kin)+E(total)=28044.142 E(kin)=6175.463 temperature=3060.201 | | Etotal =21868.679 grad(E)=124.803 E(BOND)=2560.948 E(ANGL)=6285.067 | | E(DIHE)=0.000 E(IMPR)=1916.468 E(VDW )=200.875 E(CDIH)=1375.531 | | E(NOE )=9211.831 E(PLAN)=317.959 | ------------------------------------------------------------------------------- NBONDS: found 19053 intra-atom interactions NBONDS: found 19131 intra-atom interactions NBONDS: found 19210 intra-atom interactions NBONDS: found 19307 intra-atom interactions NBONDS: found 19392 intra-atom interactions NBONDS: found 19492 intra-atom interactions NBONDS: found 19601 intra-atom interactions NBONDS: found 19687 intra-atom interactions --------------- step= 1700 at 3.40000 ps -------------------------------- | E(kin)+E(total)=28103.833 E(kin)=5899.870 temperature=2923.633 | | Etotal =22203.963 grad(E)=127.529 E(BOND)=2609.607 E(ANGL)=6513.724 | | E(DIHE)=0.000 E(IMPR)=2098.528 E(VDW )=217.177 E(CDIH)=1497.839 | | E(NOE )=8990.479 E(PLAN)=276.608 | ------------------------------------------------------------------------------- NBONDS: found 19697 intra-atom interactions NBONDS: found 19778 intra-atom interactions NBONDS: found 19818 intra-atom interactions NBONDS: found 19862 intra-atom interactions NBONDS: found 19906 intra-atom interactions NBONDS: found 19923 intra-atom interactions NBONDS: found 20010 intra-atom interactions NBONDS: found 20061 intra-atom interactions NBONDS: found 20044 intra-atom interactions --------------- step= 1800 at 3.60000 ps -------------------------------- | E(kin)+E(total)=28032.641 E(kin)=6134.722 temperature=3040.013 | | Etotal =21897.919 grad(E)=120.896 E(BOND)=2890.911 E(ANGL)=6168.824 | | E(DIHE)=0.000 E(IMPR)=2171.791 E(VDW )=225.354 E(CDIH)=1372.836 | | E(NOE )=8866.250 E(PLAN)=201.954 | ------------------------------------------------------------------------------- NBONDS: found 20143 intra-atom interactions NBONDS: found 20134 intra-atom interactions NBONDS: found 20168 intra-atom interactions NBONDS: found 20173 intra-atom interactions NBONDS: found 20247 intra-atom interactions NBONDS: found 20225 intra-atom interactions NBONDS: found 20140 intra-atom interactions NBONDS: found 20203 intra-atom interactions NBONDS: found 20269 intra-atom interactions --------------- step= 1900 at 3.80000 ps -------------------------------- | E(kin)+E(total)=28103.049 E(kin)=6110.220 temperature=3027.871 | | Etotal =21992.828 grad(E)=124.276 E(BOND)=2521.733 E(ANGL)=5934.491 | | E(DIHE)=0.000 E(IMPR)=2026.949 E(VDW )=222.659 E(CDIH)=1312.960 | | E(NOE )=9787.184 E(PLAN)=186.852 | ------------------------------------------------------------------------------- NBONDS: found 20330 intra-atom interactions NBONDS: found 20312 intra-atom interactions NBONDS: found 20313 intra-atom interactions NBONDS: found 20255 intra-atom interactions NBONDS: found 20255 intra-atom interactions NBONDS: found 20202 intra-atom interactions NBONDS: found 20145 intra-atom interactions NBONDS: found 20185 intra-atom interactions --------------- step= 2000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=28080.868 E(kin)=6080.077 temperature=3012.933 | | Etotal =22000.791 grad(E)=125.214 E(BOND)=2580.312 E(ANGL)=6121.143 | | E(DIHE)=0.000 E(IMPR)=1749.000 E(VDW )=227.025 E(CDIH)=1293.352 | | E(NOE )=9842.763 E(PLAN)=187.196 | ------------------------------------------------------------------------------- NBONDS: found 20168 intra-atom interactions NBONDS: found 20229 intra-atom interactions NBONDS: found 20138 intra-atom interactions NBONDS: found 20128 intra-atom interactions NBONDS: found 20201 intra-atom interactions NBONDS: found 20327 intra-atom interactions NBONDS: found 20322 intra-atom interactions NBONDS: found 20187 intra-atom interactions NBONDS: found 20149 intra-atom interactions --------------- step= 2100 at 4.20000 ps -------------------------------- | E(kin)+E(total)=28119.755 E(kin)=6085.683 temperature=3015.712 | | Etotal =22034.071 grad(E)=125.778 E(BOND)=2585.928 E(ANGL)=5994.836 | | E(DIHE)=0.000 E(IMPR)=1990.276 E(VDW )=223.057 E(CDIH)=1431.901 | | E(NOE )=9630.605 E(PLAN)=177.468 | ------------------------------------------------------------------------------- NBONDS: found 20105 intra-atom interactions NBONDS: found 20047 intra-atom interactions NBONDS: found 19959 intra-atom interactions NBONDS: found 19885 intra-atom interactions NBONDS: found 19854 intra-atom interactions NBONDS: found 19910 intra-atom interactions NBONDS: found 19915 intra-atom interactions NBONDS: found 19885 intra-atom interactions NBONDS: found 19854 intra-atom interactions NBONDS: found 19837 intra-atom interactions --------------- step= 2200 at 4.40000 ps -------------------------------- | E(kin)+E(total)=28108.791 E(kin)=5970.788 temperature=2958.776 | | Etotal =22138.004 grad(E)=125.203 E(BOND)=2558.626 E(ANGL)=6393.243 | | E(DIHE)=0.000 E(IMPR)=1873.576 E(VDW )=218.065 E(CDIH)=1272.504 | | E(NOE )=9596.300 E(PLAN)=225.690 | ------------------------------------------------------------------------------- NBONDS: found 19801 intra-atom interactions NBONDS: found 19736 intra-atom interactions NBONDS: found 19715 intra-atom interactions NBONDS: found 19643 intra-atom interactions NBONDS: found 19536 intra-atom interactions NBONDS: found 19440 intra-atom interactions NBONDS: found 19423 intra-atom interactions NBONDS: found 19390 intra-atom interactions --------------- step= 2300 at 4.60000 ps -------------------------------- | E(kin)+E(total)=28463.892 E(kin)=5843.054 temperature=2895.479 | | Etotal =22620.838 grad(E)=133.867 E(BOND)=2875.500 E(ANGL)=6504.470 | | E(DIHE)=0.000 E(IMPR)=1894.719 E(VDW )=209.562 E(CDIH)=1335.086 | | E(NOE )=9563.246 E(PLAN)=238.256 | ------------------------------------------------------------------------------- NBONDS: found 19353 intra-atom interactions NBONDS: found 19302 intra-atom interactions NBONDS: found 19239 intra-atom interactions NBONDS: found 19190 intra-atom interactions NBONDS: found 19123 intra-atom interactions NBONDS: found 18981 intra-atom interactions NBONDS: found 18956 intra-atom interactions NBONDS: found 18907 intra-atom interactions --------------- step= 2400 at 4.80000 ps -------------------------------- | E(kin)+E(total)=28352.995 E(kin)=5997.837 temperature=2972.180 | | Etotal =22355.158 grad(E)=128.747 E(BOND)=2576.671 E(ANGL)=6292.500 | | E(DIHE)=0.000 E(IMPR)=1888.927 E(VDW )=203.319 E(CDIH)=1376.554 | | E(NOE )=9778.091 E(PLAN)=239.097 | ------------------------------------------------------------------------------- NBONDS: found 18860 intra-atom interactions NBONDS: found 18854 intra-atom interactions NBONDS: found 18852 intra-atom interactions NBONDS: found 18792 intra-atom interactions NBONDS: found 18741 intra-atom interactions NBONDS: found 18701 intra-atom interactions NBONDS: found 18737 intra-atom interactions NBONDS: found 18845 intra-atom interactions NBONDS: found 18891 intra-atom interactions --------------- step= 2500 at 5.00000 ps -------------------------------- | E(kin)+E(total)=28114.562 E(kin)=6142.825 temperature=3044.028 | | Etotal =21971.737 grad(E)=126.935 E(BOND)=2535.590 E(ANGL)=6269.952 | | E(DIHE)=0.000 E(IMPR)=2037.260 E(VDW )=207.782 E(CDIH)=1336.737 | | E(NOE )=9385.940 E(PLAN)=198.476 | ------------------------------------------------------------------------------- NBONDS: found 18947 intra-atom interactions NBONDS: found 18903 intra-atom interactions NBONDS: found 18872 intra-atom interactions NBONDS: found 18911 intra-atom interactions NBONDS: found 18905 intra-atom interactions NBONDS: found 18852 intra-atom interactions NBONDS: found 18830 intra-atom interactions NBONDS: found 18862 intra-atom interactions NBONDS: found 18797 intra-atom interactions --------------- step= 2600 at 5.20000 ps -------------------------------- | E(kin)+E(total)=28191.888 E(kin)=6088.624 temperature=3017.169 | | Etotal =22103.264 grad(E)=120.171 E(BOND)=2712.102 E(ANGL)=6460.599 | | E(DIHE)=0.000 E(IMPR)=1882.234 E(VDW )=210.445 E(CDIH)=1379.723 | | E(NOE )=9236.424 E(PLAN)=221.738 | ------------------------------------------------------------------------------- NBONDS: found 18763 intra-atom interactions NBONDS: found 18704 intra-atom interactions NBONDS: found 18678 intra-atom interactions NBONDS: found 18609 intra-atom interactions NBONDS: found 18523 intra-atom interactions NBONDS: found 18397 intra-atom interactions NBONDS: found 18388 intra-atom interactions NBONDS: found 18383 intra-atom interactions --------------- step= 2700 at 5.40000 ps -------------------------------- | E(kin)+E(total)=28118.138 E(kin)=6020.184 temperature=2983.254 | | Etotal =22097.954 grad(E)=124.684 E(BOND)=2671.855 E(ANGL)=6076.140 | | E(DIHE)=0.000 E(IMPR)=1984.232 E(VDW )=195.132 E(CDIH)=1455.657 | | E(NOE )=9509.943 E(PLAN)=204.996 | ------------------------------------------------------------------------------- NBONDS: found 18386 intra-atom interactions NBONDS: found 18356 intra-atom interactions NBONDS: found 18349 intra-atom interactions NBONDS: found 18360 intra-atom interactions NBONDS: found 18370 intra-atom interactions NBONDS: found 18398 intra-atom interactions NBONDS: found 18380 intra-atom interactions NBONDS: found 18319 intra-atom interactions --------------- step= 2800 at 5.60000 ps -------------------------------- | E(kin)+E(total)=28154.848 E(kin)=6143.474 temperature=3044.349 | | Etotal =22011.374 grad(E)=124.130 E(BOND)=2634.692 E(ANGL)=6256.129 | | E(DIHE)=0.000 E(IMPR)=2125.533 E(VDW )=191.092 E(CDIH)=1367.124 | | E(NOE )=9189.440 E(PLAN)=247.364 | ------------------------------------------------------------------------------- NBONDS: found 18241 intra-atom interactions NBONDS: found 18097 intra-atom interactions NBONDS: found 18035 intra-atom interactions NBONDS: found 18000 intra-atom interactions NBONDS: found 17961 intra-atom interactions NBONDS: found 17906 intra-atom interactions NBONDS: found 17829 intra-atom interactions NBONDS: found 17741 intra-atom interactions NBONDS: found 17669 intra-atom interactions --------------- step= 2900 at 5.80000 ps -------------------------------- | E(kin)+E(total)=28233.291 E(kin)=6003.415 temperature=2974.944 | | Etotal =22229.877 grad(E)=133.827 E(BOND)=2912.978 E(ANGL)=6132.849 | | E(DIHE)=0.000 E(IMPR)=2284.661 E(VDW )=181.236 E(CDIH)=1373.093 | | E(NOE )=9049.193 E(PLAN)=295.868 | ------------------------------------------------------------------------------- NBONDS: found 17625 intra-atom interactions NBONDS: found 17692 intra-atom interactions NBONDS: found 17647 intra-atom interactions NBONDS: found 17592 intra-atom interactions NBONDS: found 17557 intra-atom interactions NBONDS: found 17470 intra-atom interactions NBONDS: found 17399 intra-atom interactions NBONDS: found 17301 intra-atom interactions NBONDS: found 17180 intra-atom interactions --------------- step= 3000 at 6.00000 ps -------------------------------- | E(kin)+E(total)=28049.045 E(kin)=6328.287 temperature=3135.932 | | Etotal =21720.758 grad(E)=119.167 E(BOND)=2414.876 E(ANGL)=6371.432 | | E(DIHE)=0.000 E(IMPR)=2180.910 E(VDW )=172.409 E(CDIH)=1366.508 | | E(NOE )=8963.315 E(PLAN)=251.308 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> constraints inter (all) (all) weights * 1 dihe 1 impr 1 vdw 0.003 end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep1 time=$high_timestep iasvel=current firstt=$init_t DYNAmics> tcoup=true tbath=$init_t nprint=100 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 17179 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=44499.872 E(kin)=6328.287 temperature=3135.932 | | Etotal =38171.585 grad(E)=295.348 E(BOND)=6037.191 E(ANGL)=15928.580 | | E(DIHE)=0.000 E(IMPR)=5452.275 E(VDW )=172.409 E(CDIH)=1366.508 | | E(NOE )=8963.315 E(PLAN)=251.308 | ------------------------------------------------------------------------------- NBONDS: found 17072 intra-atom interactions NBONDS: found 17058 intra-atom interactions NBONDS: found 17020 intra-atom interactions NBONDS: found 16866 intra-atom interactions NBONDS: found 16799 intra-atom interactions NBONDS: found 16747 intra-atom interactions NBONDS: found 16683 intra-atom interactions NBONDS: found 16626 intra-atom interactions NBONDS: found 16532 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=36919.881 E(kin)=6794.788 temperature=3367.103 | | Etotal =30125.093 grad(E)=202.894 E(BOND)=2916.067 E(ANGL)=9173.318 | | E(DIHE)=0.000 E(IMPR)=2368.777 E(VDW )=163.772 E(CDIH)=1499.669 | | E(NOE )=13637.167 E(PLAN)=366.322 | ------------------------------------------------------------------------------- NBONDS: found 16543 intra-atom interactions NBONDS: found 16548 intra-atom interactions NBONDS: found 16616 intra-atom interactions NBONDS: found 16580 intra-atom interactions NBONDS: found 16588 intra-atom interactions NBONDS: found 16574 intra-atom interactions NBONDS: found 16585 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=35567.629 E(kin)=6256.818 temperature=3100.516 | | Etotal =29310.811 grad(E)=196.546 E(BOND)=2968.561 E(ANGL)=8761.150 | | E(DIHE)=0.000 E(IMPR)=2156.778 E(VDW )=160.057 E(CDIH)=1292.133 | | E(NOE )=13684.058 E(PLAN)=288.075 | ------------------------------------------------------------------------------- NBONDS: found 16573 intra-atom interactions NBONDS: found 16473 intra-atom interactions NBONDS: found 16428 intra-atom interactions NBONDS: found 16360 intra-atom interactions NBONDS: found 16440 intra-atom interactions NBONDS: found 16418 intra-atom interactions NBONDS: found 16430 intra-atom interactions NBONDS: found 16465 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=35062.302 E(kin)=6217.575 temperature=3081.069 | | Etotal =28844.728 grad(E)=193.320 E(BOND)=2696.069 E(ANGL)=8504.178 | | E(DIHE)=0.000 E(IMPR)=2318.979 E(VDW )=161.430 E(CDIH)=1378.203 | | E(NOE )=13510.429 E(PLAN)=275.440 | ------------------------------------------------------------------------------- NBONDS: found 16584 intra-atom interactions NBONDS: found 16710 intra-atom interactions NBONDS: found 16808 intra-atom interactions NBONDS: found 16938 intra-atom interactions NBONDS: found 17067 intra-atom interactions NBONDS: found 17115 intra-atom interactions NBONDS: found 17319 intra-atom interactions NBONDS: found 17443 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=34615.593 E(kin)=6211.623 temperature=3078.120 | | Etotal =28403.970 grad(E)=194.120 E(BOND)=2454.301 E(ANGL)=7941.976 | | E(DIHE)=0.000 E(IMPR)=2036.767 E(VDW )=171.549 E(CDIH)=1358.494 | | E(NOE )=14189.738 E(PLAN)=251.145 | ------------------------------------------------------------------------------- NBONDS: found 17604 intra-atom interactions NBONDS: found 17655 intra-atom interactions NBONDS: found 17780 intra-atom interactions NBONDS: found 17921 intra-atom interactions NBONDS: found 17988 intra-atom interactions NBONDS: found 18079 intra-atom interactions NBONDS: found 18176 intra-atom interactions NBONDS: found 18289 intra-atom interactions NBONDS: found 18402 intra-atom interactions NBONDS: found 18433 intra-atom interactions NBONDS: found 18462 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=34402.481 E(kin)=6094.717 temperature=3020.188 | | Etotal =28307.763 grad(E)=189.709 E(BOND)=2641.131 E(ANGL)=7608.287 | | E(DIHE)=0.000 E(IMPR)=1870.541 E(VDW )=191.767 E(CDIH)=1365.700 | | E(NOE )=14397.865 E(PLAN)=232.472 | ------------------------------------------------------------------------------- NBONDS: found 18554 intra-atom interactions NBONDS: found 18677 intra-atom interactions NBONDS: found 18725 intra-atom interactions NBONDS: found 18676 intra-atom interactions NBONDS: found 18695 intra-atom interactions NBONDS: found 18752 intra-atom interactions NBONDS: found 18748 intra-atom interactions NBONDS: found 18734 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=34733.596 E(kin)=5845.587 temperature=2896.734 | | Etotal =28888.009 grad(E)=196.793 E(BOND)=2570.883 E(ANGL)=8265.164 | | E(DIHE)=0.000 E(IMPR)=1956.812 E(VDW )=200.538 E(CDIH)=1395.334 | | E(NOE )=14276.169 E(PLAN)=223.108 | ------------------------------------------------------------------------------- NBONDS: found 18651 intra-atom interactions NBONDS: found 18574 intra-atom interactions NBONDS: found 18590 intra-atom interactions NBONDS: found 18641 intra-atom interactions NBONDS: found 18601 intra-atom interactions NBONDS: found 18591 intra-atom interactions NBONDS: found 18614 intra-atom interactions NBONDS: found 18571 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=35013.959 E(kin)=6079.538 temperature=3012.666 | | Etotal =28934.421 grad(E)=192.953 E(BOND)=2484.860 E(ANGL)=7663.229 | | E(DIHE)=0.000 E(IMPR)=1897.622 E(VDW )=201.474 E(CDIH)=1315.920 | | E(NOE )=15116.702 E(PLAN)=254.615 | ------------------------------------------------------------------------------- NBONDS: found 18588 intra-atom interactions NBONDS: found 18676 intra-atom interactions NBONDS: found 18712 intra-atom interactions NBONDS: found 18746 intra-atom interactions CENMAS: Information about center of free masses position [A] : 0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> if ($image=1) then NEXTCD: condition evaluated as false X-PLOR> vector do (store7=x) (all) ! Store first image in stores. X-PLOR> vector do (store8=y) (all) X-PLOR> vector do (store9=z) (all) X-PLOR> vector do (store4=vx) (all) X-PLOR> vector do (store5=vy) (all) X-PLOR> vector do (store6=vz) (all) X-PLOR> end if X-PLOR> X-PLOR>end loop imag X-PLOR>for $image in (1 -1) loop imag X-PLOR> X-PLOR> coordinates initialize end X-PLOR> coordinates X-PLOR>REMARK FILENAME="/csb/pbm/0/dcs/ws/xplor/italy2/dg.pdb" X-PLOR>REMARK DATE:17-Aug-96 18:29:33 created by user: X-PLOR>ATOM 1 P GUA 1 12.355 4.528 -7.826 1.00 0.00 A X-PLOR>ATOM 2 O1P GUA 1 11.537 6.138 -8.647 1.00 0.00 A X-PLOR>ATOM 3 O2P GUA 1 13.077 5.653 -6.992 1.00 0.00 A X-PLOR>ATOM 4 O5' GUA 1 11.249 2.181 -7.805 1.00 0.00 A X-PLOR>ATOM 5 H5T GUA 1 13.595 6.235 -6.523 1.00 0.00 A X-PLOR>ATOM 6 O5T GUA 1 11.651 6.044 -6.576 1.00 0.00 A X-PLOR>ATOM 7 C5' GUA 1 10.940 4.641 -6.792 1.00 0.00 A X-PLOR>ATOM 8 H5' GUA 1 12.277 4.444 -6.487 1.00 0.00 A X-PLOR>ATOM 9 H5'' GUA 1 10.756 3.572 -7.570 1.00 0.00 A X-PLOR>ATOM 10 C4' GUA 1 10.969 5.262 -5.082 1.00 0.00 A X-PLOR>ATOM 11 H4' GUA 1 10.379 5.922 -4.396 1.00 0.00 A X-PLOR>ATOM 12 O4' GUA 1 11.260 1.614 -6.374 1.00 0.00 A X-PLOR>ATOM 13 C1' GUA 1 11.072 4.679 -3.948 1.00 0.00 A X-PLOR>ATOM 14 H1' GUA 1 12.242 2.837 -4.334 1.00 0.00 A X-PLOR>ATOM 15 N9 GUA 1 12.411 3.682 -3.466 1.00 0.00 A X-PLOR>ATOM 16 C4 GUA 1 12.273 2.568 -3.798 1.00 0.00 A X-PLOR>ATOM 17 N3 GUA 1 11.631 3.347 -2.822 1.00 0.00 A X-PLOR>ATOM 18 C2 GUA 1 11.532 2.902 -1.965 1.00 0.00 A X-PLOR>ATOM 19 N2 GUA 1 11.023 4.304 -1.675 1.00 0.00 A X-PLOR>ATOM 20 H21 GUA 1 11.236 0.824 -3.483 1.00 0.00 A X-PLOR>ATOM 21 H22 GUA 1 10.407 3.754 -1.076 1.00 0.00 A X-PLOR>ATOM 22 N1 GUA 1 11.975 2.139 -1.704 1.00 0.00 A X-PLOR>ATOM 23 H1 GUA 1 10.750 3.229 -0.494 1.00 0.00 A X-PLOR>ATOM 24 C6 GUA 1 10.891 4.000 -2.119 1.00 0.00 A X-PLOR>ATOM 25 O6 GUA 1 10.779 4.278 -0.175 1.00 0.00 A X-PLOR>ATOM 26 C5 GUA 1 11.807 3.554 -4.093 1.00 0.00 A X-PLOR>ATOM 27 N7 GUA 1 12.594 4.129 -1.564 1.00 0.00 A X-PLOR>ATOM 28 C8 GUA 1 12.248 -0.519 -5.985 1.00 0.00 A X-PLOR>ATOM 29 H8 GUA 1 12.891 3.532 -3.430 1.00 0.00 A X-PLOR>ATOM 30 C2' GUA 1 10.043 4.011 -5.198 1.00 0.00 A X-PLOR>ATOM 31 H2' GUA 1 8.778 3.303 -5.074 1.00 0.00 A X-PLOR>ATOM 32 O2' GUA 1 9.512 4.123 -6.522 1.00 0.00 A X-PLOR>ATOM 33 HO2' GUA 1 10.662 4.602 -4.382 1.00 0.00 A X-PLOR>ATOM 34 C3' GUA 1 8.932 4.197 -6.810 1.00 0.00 A X-PLOR>ATOM 35 H3' GUA 1 10.085 4.492 -5.135 1.00 0.00 A X-PLOR>ATOM 36 O3' GUA 1 11.553 1.181 -6.821 1.00 0.00 A X-PLOR>ATOM 37 P GUA 2 12.392 2.335 -6.815 1.00 0.00 A X-PLOR>ATOM 38 O1P GUA 2 10.248 4.091 -7.229 1.00 0.00 A X-PLOR>ATOM 39 O2P GUA 2 11.388 2.247 -8.233 1.00 0.00 A X-PLOR>ATOM 40 O5' GUA 2 9.336 1.588 -6.799 1.00 0.00 A X-PLOR>ATOM 41 C5' GUA 2 9.053 2.569 -6.475 1.00 0.00 A X-PLOR>ATOM 42 H5' GUA 2 10.748 1.683 -5.818 1.00 0.00 A X-PLOR>ATOM 43 H5'' GUA 2 11.062 1.063 -5.617 1.00 0.00 A X-PLOR>ATOM 44 C4' GUA 2 8.434 1.334 -6.493 1.00 0.00 A X-PLOR>ATOM 45 H4' GUA 2 8.491 -0.234 -5.978 1.00 0.00 A X-PLOR>ATOM 46 O4' GUA 2 9.616 -0.393 -5.956 1.00 0.00 A X-PLOR>ATOM 47 C1' GUA 2 9.478 -0.369 -4.583 1.00 0.00 A X-PLOR>ATOM 48 H1' GUA 2 9.844 1.075 -3.834 1.00 0.00 A X-PLOR>ATOM 49 N9 GUA 2 10.057 0.940 -3.672 1.00 0.00 A X-PLOR>ATOM 50 C4 GUA 2 10.339 1.810 -3.271 1.00 0.00 A X-PLOR>ATOM 51 N3 GUA 2 8.629 2.334 -4.229 1.00 0.00 A X-PLOR>ATOM 52 C2 GUA 2 9.849 1.680 -1.915 1.00 0.00 A X-PLOR>ATOM 53 N2 GUA 2 10.433 0.109 -1.102 1.00 0.00 A X-PLOR>ATOM 54 H21 GUA 2 8.772 1.386 -2.824 1.00 0.00 A X-PLOR>ATOM 55 H22 GUA 2 8.419 -0.496 -0.651 1.00 0.00 A X-PLOR>ATOM 56 N1 GUA 2 8.386 1.955 -2.026 1.00 0.00 A X-PLOR>ATOM 57 H1 GUA 2 8.756 1.543 -0.113 1.00 0.00 A X-PLOR>ATOM 58 C6 GUA 2 8.454 3.107 -3.493 1.00 0.00 A X-PLOR>ATOM 59 O6 GUA 2 8.211 2.954 -1.598 1.00 0.00 A X-PLOR>ATOM 60 C5 GUA 2 9.561 3.452 -2.814 1.00 0.00 A X-PLOR>ATOM 61 N7 GUA 2 9.775 1.351 -2.917 1.00 0.00 A X-PLOR>ATOM 62 C8 GUA 2 9.066 3.251 -4.027 1.00 0.00 A X-PLOR>ATOM 63 H8 GUA 2 8.231 2.406 -4.342 1.00 0.00 A X-PLOR>ATOM 64 C2' GUA 2 9.235 0.258 -5.161 1.00 0.00 A X-PLOR>ATOM 65 H2' GUA 2 7.634 0.670 -4.680 1.00 0.00 A X-PLOR>ATOM 66 O2' GUA 2 8.620 -0.444 -5.325 1.00 0.00 A X-PLOR>ATOM 67 HO2' GUA 2 8.690 0.630 -5.453 1.00 0.00 A X-PLOR>ATOM 68 C3' GUA 2 9.523 1.078 -5.587 1.00 0.00 A X-PLOR>ATOM 69 H3' GUA 2 8.900 1.899 -4.588 1.00 0.00 A X-PLOR>ATOM 70 O3' GUA 2 7.837 0.097 -6.253 1.00 0.00 A X-PLOR>ATOM 71 P CYT 3 8.991 0.038 -6.973 1.00 0.00 A X-PLOR>ATOM 72 O1P CYT 3 9.675 -2.153 -6.977 1.00 0.00 A X-PLOR>ATOM 73 O2P CYT 3 9.412 -2.352 -7.328 1.00 0.00 A X-PLOR>ATOM 74 O5' CYT 3 8.325 -2.395 -6.472 1.00 0.00 A X-PLOR>ATOM 75 C5' CYT 3 7.449 -2.530 -6.227 1.00 0.00 A X-PLOR>ATOM 76 H5' CYT 3 8.385 -0.653 -5.247 1.00 0.00 A X-PLOR>ATOM 77 H5'' CYT 3 8.827 -2.887 -4.956 1.00 0.00 A X-PLOR>ATOM 78 C4' CYT 3 8.274 -2.590 -5.485 1.00 0.00 A X-PLOR>ATOM 79 H4' CYT 3 8.123 -2.484 -4.140 1.00 0.00 A X-PLOR>ATOM 80 O4' CYT 3 7.780 -1.132 -3.620 1.00 0.00 A X-PLOR>ATOM 81 C1' CYT 3 8.240 -2.289 -3.836 1.00 0.00 A X-PLOR>ATOM 82 H1' CYT 3 7.178 -1.836 -4.233 1.00 0.00 A X-PLOR>ATOM 83 N1 CYT 3 7.095 -0.639 -3.626 1.00 0.00 A X-PLOR>ATOM 84 C6 CYT 3 6.953 0.930 -4.451 1.00 0.00 A X-PLOR>ATOM 85 H6 CYT 3 6.545 -0.605 -4.701 1.00 0.00 A X-PLOR>ATOM 86 C2 CYT 3 9.067 -1.269 -2.229 1.00 0.00 A X-PLOR>ATOM 87 O2 CYT 3 8.294 -1.407 -2.268 1.00 0.00 A X-PLOR>ATOM 88 N3 CYT 3 8.129 1.417 -1.010 1.00 0.00 A X-PLOR>ATOM 89 C4 CYT 3 7.094 2.335 -2.695 1.00 0.00 A X-PLOR>ATOM 90 N4 CYT 3 6.178 2.354 -1.166 1.00 0.00 A X-PLOR>ATOM 91 H41 CYT 3 6.374 2.343 -0.728 1.00 0.00 A X-PLOR>ATOM 92 H42 CYT 3 6.271 1.523 -0.638 1.00 0.00 A X-PLOR>ATOM 93 C5 CYT 3 7.368 1.092 -3.307 1.00 0.00 A X-PLOR>ATOM 94 H5 CYT 3 6.339 1.358 -3.945 1.00 0.00 A X-PLOR>ATOM 95 C2' CYT 3 6.872 -2.751 -3.191 1.00 0.00 A X-PLOR>ATOM 96 H2' CYT 3 5.861 -1.707 -3.495 1.00 0.00 A X-PLOR>ATOM 97 O2' CYT 3 7.347 -2.765 -3.861 1.00 0.00 A X-PLOR>ATOM 98 HO2' CYT 3 7.284 -3.381 -4.263 1.00 0.00 A X-PLOR>ATOM 99 C3' CYT 3 6.552 -1.941 -5.021 1.00 0.00 A X-PLOR>ATOM 100 H3' CYT 3 5.975 -1.522 -4.310 1.00 0.00 A X-PLOR>ATOM 101 O3' CYT 3 6.828 -2.218 -6.098 1.00 0.00 A X-PLOR>ATOM 102 P ADE 4 5.828 -4.309 -6.001 1.00 0.00 A X-PLOR>ATOM 103 O1P ADE 4 7.246 -5.228 -6.082 1.00 0.00 A X-PLOR>ATOM 104 O2P ADE 4 8.045 -5.409 -4.987 1.00 0.00 A X-PLOR>ATOM 105 O5' ADE 4 5.907 -2.650 -6.016 1.00 0.00 A X-PLOR>ATOM 106 C5' ADE 4 6.315 -4.855 -4.465 1.00 0.00 A X-PLOR>ATOM 107 H5' ADE 4 6.361 -4.359 -4.045 1.00 0.00 A X-PLOR>ATOM 108 H5'' ADE 4 5.418 -4.073 -3.801 1.00 0.00 A X-PLOR>ATOM 109 C4' ADE 4 5.443 -5.015 -3.020 1.00 0.00 A X-PLOR>ATOM 110 H4' ADE 4 5.306 -4.800 -2.708 1.00 0.00 A X-PLOR>ATOM 111 O4' ADE 4 5.814 -3.847 -2.679 1.00 0.00 A X-PLOR>ATOM 112 C1' ADE 4 4.999 -4.102 -1.891 1.00 0.00 A X-PLOR>ATOM 113 H1' ADE 4 5.788 -3.999 -0.999 1.00 0.00 A X-PLOR>ATOM 114 N9 ADE 4 5.302 -2.601 -2.953 1.00 0.00 A X-PLOR>ATOM 115 C4 ADE 4 5.653 -2.334 -1.783 1.00 0.00 A X-PLOR>ATOM 116 N3 ADE 4 4.989 -3.078 -1.054 1.00 0.00 A X-PLOR>ATOM 117 C2 ADE 4 4.804 -1.233 -0.933 1.00 0.00 A X-PLOR>ATOM 118 H2 ADE 4 4.061 -2.479 0.363 1.00 0.00 A X-PLOR>ATOM 119 N1 ADE 4 4.783 -0.545 -0.583 1.00 0.00 A X-PLOR>ATOM 120 C6 ADE 4 5.283 1.583 -1.166 1.00 0.00 A X-PLOR>ATOM 121 N6 ADE 4 4.390 2.266 -0.934 1.00 0.00 A X-PLOR>ATOM 122 H61 ADE 4 4.099 0.741 -0.767 1.00 0.00 A X-PLOR>ATOM 123 H62 ADE 4 3.818 1.295 -0.103 1.00 0.00 A X-PLOR>ATOM 124 C5 ADE 4 5.085 -0.497 -1.854 1.00 0.00 A X-PLOR>ATOM 125 N7 ADE 4 5.801 -1.717 -1.424 1.00 0.00 A X-PLOR>ATOM 126 C8 ADE 4 5.536 -3.132 -2.692 1.00 0.00 A X-PLOR>ATOM 127 H8 ADE 4 5.279 -1.481 -3.302 1.00 0.00 A X-PLOR>ATOM 128 C2' ADE 4 4.027 -4.107 -2.860 1.00 0.00 A X-PLOR>ATOM 129 H2' ADE 4 3.368 -3.548 -2.356 1.00 0.00 A X-PLOR>ATOM 130 O2' ADE 4 4.244 -4.746 -2.346 1.00 0.00 A X-PLOR>ATOM 131 HO2' ADE 4 4.896 -5.124 -1.630 1.00 0.00 A X-PLOR>ATOM 132 C3' ADE 4 4.740 -5.520 -2.097 1.00 0.00 A X-PLOR>ATOM 133 H3' ADE 4 4.232 -3.986 -4.017 1.00 0.00 A X-PLOR>ATOM 134 O3' ADE 4 4.650 -4.360 -3.937 1.00 0.00 A X-PLOR>ATOM 135 P GUA 5 5.090 -6.120 -5.085 1.00 0.00 A X-PLOR>ATOM 136 O1P GUA 5 4.509 -6.522 -4.258 1.00 0.00 A X-PLOR>ATOM 137 O2P GUA 5 4.366 -7.474 -2.863 1.00 0.00 A X-PLOR>ATOM 138 O5' GUA 5 3.343 -6.786 -2.230 1.00 0.00 A X-PLOR>ATOM 139 C5' GUA 5 3.320 -6.937 -1.469 1.00 0.00 A X-PLOR>ATOM 140 H5' GUA 5 3.495 -5.016 -3.179 1.00 0.00 A X-PLOR>ATOM 141 H5'' GUA 5 3.262 -5.952 -2.585 1.00 0.00 A X-PLOR>ATOM 142 C4' GUA 5 2.110 -6.188 -2.073 1.00 0.00 A X-PLOR>ATOM 143 H4' GUA 5 3.046 -6.458 -1.151 1.00 0.00 A X-PLOR>ATOM 144 O4' GUA 5 2.685 -5.099 -0.892 1.00 0.00 A X-PLOR>ATOM 145 C1' GUA 5 2.154 -4.793 -1.009 1.00 0.00 A X-PLOR>ATOM 146 H1' GUA 5 3.723 -5.162 0.708 1.00 0.00 A X-PLOR>ATOM 147 N9 GUA 5 2.575 -3.517 -0.610 1.00 0.00 A X-PLOR>ATOM 148 C4 GUA 5 2.764 -4.144 -0.643 1.00 0.00 A X-PLOR>ATOM 149 N3 GUA 5 2.553 -3.938 1.195 1.00 0.00 A X-PLOR>ATOM 150 C2 GUA 5 2.140 -2.932 1.398 1.00 0.00 A X-PLOR>ATOM 151 N2 GUA 5 1.229 -2.702 0.915 1.00 0.00 A X-PLOR>ATOM 152 H21 GUA 5 1.591 -2.846 2.040 1.00 0.00 A X-PLOR>ATOM 153 H22 GUA 5 2.093 -2.037 1.828 1.00 0.00 A X-PLOR>ATOM 154 N1 GUA 5 1.973 -0.475 -0.130 1.00 0.00 A X-PLOR>ATOM 155 H1 GUA 5 1.997 -0.478 0.615 1.00 0.00 A X-PLOR>ATOM 156 C6 GUA 5 2.879 -0.003 -0.312 1.00 0.00 A X-PLOR>ATOM 157 O6 GUA 5 2.474 1.511 -1.364 1.00 0.00 A X-PLOR>ATOM 158 C5 GUA 5 2.281 -2.378 1.093 1.00 0.00 A X-PLOR>ATOM 159 N7 GUA 5 3.016 -1.497 -1.591 1.00 0.00 A X-PLOR>ATOM 160 C8 GUA 5 2.895 -2.773 -1.990 1.00 0.00 A X-PLOR>ATOM 161 H8 GUA 5 3.211 -2.650 -1.977 1.00 0.00 A X-PLOR>ATOM 162 C2' GUA 5 2.085 -5.306 -1.069 1.00 0.00 A X-PLOR>ATOM 163 H2' GUA 5 0.823 -3.136 -2.189 1.00 0.00 A X-PLOR>ATOM 164 O2' GUA 5 1.376 -4.582 -1.386 1.00 0.00 A X-PLOR>ATOM 165 HO2' GUA 5 2.833 -5.724 -0.126 1.00 0.00 A X-PLOR>ATOM 166 C3' GUA 5 2.288 -6.039 -0.466 1.00 0.00 A X-PLOR>ATOM 167 H3' GUA 5 1.352 -4.502 -1.911 1.00 0.00 A X-PLOR>ATOM 168 O3' GUA 5 1.728 -6.285 -0.540 1.00 0.00 A X-PLOR>ATOM 169 P GUA 6 1.543 -7.036 -2.119 1.00 0.00 A X-PLOR>ATOM 170 O1P GUA 6 1.939 -8.586 -0.144 1.00 0.00 A X-PLOR>ATOM 171 O2P GUA 6 2.102 -8.380 0.234 1.00 0.00 A X-PLOR>ATOM 172 O5' GUA 6 0.938 -6.672 -0.712 1.00 0.00 A X-PLOR>ATOM 173 C5' GUA 6 0.146 -7.541 0.185 1.00 0.00 A X-PLOR>ATOM 174 H5' GUA 6 1.255 -5.927 -0.169 1.00 0.00 A X-PLOR>ATOM 175 H5'' GUA 6 0.579 -6.068 -0.598 1.00 0.00 A X-PLOR>ATOM 176 C4' GUA 6 -0.605 -6.237 1.358 1.00 0.00 A X-PLOR>ATOM 177 H4' GUA 6 0.027 -6.286 1.444 1.00 0.00 A X-PLOR>ATOM 178 O4' GUA 6 -0.336 -5.321 0.801 1.00 0.00 A X-PLOR>ATOM 179 C1' GUA 6 0.635 -4.832 1.939 1.00 0.00 A X-PLOR>ATOM 180 H1' GUA 6 0.210 -3.773 0.968 1.00 0.00 A X-PLOR>ATOM 181 N9 GUA 6 -0.274 -4.162 -0.376 1.00 0.00 A X-PLOR>ATOM 182 C4 GUA 6 -0.952 -2.581 -1.253 1.00 0.00 A X-PLOR>ATOM 183 N3 GUA 6 -0.852 -2.538 2.481 1.00 0.00 A X-PLOR>ATOM 184 C2 GUA 6 -0.538 -1.649 3.208 1.00 0.00 A X-PLOR>ATOM 185 N2 GUA 6 -0.999 -1.777 3.958 1.00 0.00 A X-PLOR>ATOM 186 H21 GUA 6 -1.026 -2.142 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-3.755 -2.712 1.00 0.00 A X-PLOR>ATOM 307 O4' CYT 10 -14.801 -3.827 0.265 1.00 0.00 A X-PLOR>ATOM 308 C1' CYT 10 -13.587 -3.232 -4.058 1.00 0.00 A X-PLOR>ATOM 309 H1' CYT 10 -12.785 -2.813 -4.874 1.00 0.00 A X-PLOR>ATOM 310 N1 CYT 10 -15.805 -3.066 -1.395 1.00 0.00 A X-PLOR>ATOM 311 C6 CYT 10 -14.908 -3.467 -0.915 1.00 0.00 A X-PLOR>ATOM 312 H6 CYT 10 -12.557 -3.065 -4.672 1.00 0.00 A X-PLOR>ATOM 313 C2 CYT 10 -15.567 -4.706 1.055 1.00 0.00 A X-PLOR>ATOM 314 O2 CYT 10 -15.463 -3.581 -3.794 1.00 0.00 A X-PLOR>ATOM 315 N3 CYT 10 -16.564 -4.654 0.618 1.00 0.00 A X-PLOR>ATOM 316 C4 CYT 10 -15.765 -3.893 0.312 1.00 0.00 A X-PLOR>ATOM 317 N4 CYT 10 -16.303 -4.336 1.784 1.00 0.00 A X-PLOR>ATOM 318 H41 CYT 10 -15.107 -5.389 -5.306 1.00 0.00 A X-PLOR>ATOM 319 H42 CYT 10 -16.384 -4.647 -2.628 1.00 0.00 A X-PLOR>ATOM 320 C5 CYT 10 -15.020 -4.395 -1.288 1.00 0.00 A X-PLOR>ATOM 321 H5 CYT 10 -14.987 -4.672 -3.816 1.00 0.00 A X-PLOR>ATOM 322 C2' CYT 10 -13.558 -1.665 -2.795 1.00 0.00 A X-PLOR>ATOM 323 H2' CYT 10 -12.954 -2.944 -1.394 1.00 0.00 A X-PLOR>ATOM 324 O2' CYT 10 -13.534 -2.855 -3.565 1.00 0.00 A X-PLOR>ATOM 325 HO2' CYT 10 -14.809 -3.392 -2.826 1.00 0.00 A X-PLOR>ATOM 326 C3' CYT 10 -14.886 -2.690 -1.649 1.00 0.00 A X-PLOR>ATOM 327 H3' CYT 10 -13.490 -1.438 -0.876 1.00 0.00 A X-PLOR>ATOM 328 O3' CYT 10 -14.125 -1.333 -0.697 1.00 0.00 A X-PLOR>ATOM 329 P ADE 11 -15.279 -2.291 -2.609 1.00 0.00 A X-PLOR>ATOM 330 O1P ADE 11 -14.354 -2.258 -5.163 1.00 0.00 A X-PLOR>ATOM 331 O2P ADE 11 -16.141 -2.264 -3.624 1.00 0.00 A X-PLOR>ATOM 332 O5' ADE 11 -15.360 0.032 -2.494 1.00 0.00 A X-PLOR>ATOM 333 C5' ADE 11 -15.446 -0.333 -2.915 1.00 0.00 A X-PLOR>ATOM 334 H5' ADE 11 -15.873 -0.679 -1.773 1.00 0.00 A X-PLOR>ATOM 335 H5'' ADE 11 -14.712 -0.334 -5.214 1.00 0.00 A X-PLOR>ATOM 336 C4' ADE 11 -13.859 1.248 -4.940 1.00 0.00 A X-PLOR>ATOM 337 H4' ADE 11 -14.830 1.054 -3.875 1.00 0.00 A X-PLOR>ATOM 338 O4' ADE 11 -14.063 0.539 -0.626 1.00 0.00 A X-PLOR>ATOM 339 C1' ADE 11 -14.097 0.375 -2.682 1.00 0.00 A X-PLOR>ATOM 340 H1' ADE 11 -13.826 0.450 -0.907 1.00 0.00 A X-PLOR>ATOM 341 N9 ADE 11 -13.760 -1.677 -0.939 1.00 0.00 A X-PLOR>ATOM 342 C4 ADE 11 -12.811 -0.467 -4.810 1.00 0.00 A X-PLOR>ATOM 343 N3 ADE 11 -14.137 0.830 -1.593 1.00 0.00 A X-PLOR>ATOM 344 C2 ADE 11 -14.075 2.189 -4.070 1.00 0.00 A X-PLOR>ATOM 345 H2 ADE 11 -13.720 2.585 -1.474 1.00 0.00 A X-PLOR>ATOM 346 N1 ADE 11 -13.978 0.431 -5.369 1.00 0.00 A X-PLOR>ATOM 347 C6 ADE 11 -13.513 -0.941 -6.389 1.00 0.00 A X-PLOR>ATOM 348 N6 ADE 11 -15.621 -0.426 -3.949 1.00 0.00 A X-PLOR>ATOM 349 H61 ADE 11 -14.954 -0.449 0.635 1.00 0.00 A X-PLOR>ATOM 350 H62 ADE 11 -14.397 0.556 -5.501 1.00 0.00 A X-PLOR>ATOM 351 C5 ADE 11 -12.578 -0.386 -5.031 1.00 0.00 A X-PLOR>ATOM 352 N7 ADE 11 -12.693 -1.242 -3.250 1.00 0.00 A X-PLOR>ATOM 353 C8 ADE 11 -12.999 -1.238 -1.543 1.00 0.00 A X-PLOR>ATOM 354 H8 ADE 11 -11.621 -0.481 -2.774 1.00 0.00 A X-PLOR>ATOM 355 C2' ADE 11 -13.638 1.444 -4.455 1.00 0.00 A X-PLOR>ATOM 356 H2' ADE 11 -13.042 1.566 -2.591 1.00 0.00 A X-PLOR>ATOM 357 O2' ADE 11 -15.072 1.698 1.123 1.00 0.00 A X-PLOR>ATOM 358 HO2' ADE 11 -14.457 1.470 -2.339 1.00 0.00 A X-PLOR>ATOM 359 C3' ADE 11 -13.828 0.226 -3.148 1.00 0.00 A X-PLOR>ATOM 360 H3' ADE 11 -13.405 0.860 -2.642 1.00 0.00 A X-PLOR>ATOM 361 O3' ADE 11 -13.444 1.267 -2.249 1.00 0.00 A X-PLOR>ATOM 362 P URI 12 -13.391 2.816 -0.734 1.00 0.00 A X-PLOR>ATOM 363 O1P URI 12 -14.076 3.743 -4.102 1.00 0.00 A X-PLOR>ATOM 364 O2P URI 12 -15.050 2.270 1.774 1.00 0.00 A X-PLOR>ATOM 365 O5' URI 12 -12.917 3.873 -1.462 1.00 0.00 A X-PLOR>ATOM 366 C5' URI 12 -12.170 4.614 -3.639 1.00 0.00 A X-PLOR>ATOM 367 H5' URI 12 -11.271 5.019 -4.795 1.00 0.00 A X-PLOR>ATOM 368 H5'' URI 12 -12.531 5.464 -3.440 1.00 0.00 A X-PLOR>ATOM 369 C4' URI 12 -10.533 5.076 -4.499 1.00 0.00 A X-PLOR>ATOM 370 H4' URI 12 -10.381 5.112 -3.329 1.00 0.00 A X-PLOR>ATOM 371 O4' URI 12 -11.826 4.173 -2.347 1.00 0.00 A X-PLOR>ATOM 372 C1' URI 12 -11.325 4.734 -3.757 1.00 0.00 A X-PLOR>ATOM 373 H1' URI 12 -9.720 4.782 -4.109 1.00 0.00 A X-PLOR>ATOM 374 N1 URI 12 -12.736 3.876 -2.476 1.00 0.00 A X-PLOR>ATOM 375 C6 URI 12 -10.612 3.633 -4.743 1.00 0.00 A X-PLOR>ATOM 376 H6 URI 12 -11.852 2.886 -2.404 1.00 0.00 A X-PLOR>ATOM 377 C2 URI 12 -13.985 4.274 -1.322 1.00 0.00 A X-PLOR>ATOM 378 O2 URI 12 -11.456 4.751 -5.331 1.00 0.00 A X-PLOR>ATOM 379 N3 URI 12 -13.761 5.452 -1.555 1.00 0.00 A X-PLOR>ATOM 380 H3 URI 12 -13.713 5.168 -0.065 1.00 0.00 A X-PLOR>ATOM 381 C4 URI 12 -13.427 5.183 -0.032 1.00 0.00 A X-PLOR>ATOM 382 O4 URI 12 -13.458 5.101 1.041 1.00 0.00 A X-PLOR>ATOM 383 C5 URI 12 -12.373 4.832 -1.918 1.00 0.00 A X-PLOR>ATOM 384 H5 URI 12 -12.308 3.448 -4.914 1.00 0.00 A X-PLOR>ATOM 385 C2' URI 12 -11.427 4.855 -0.537 1.00 0.00 A X-PLOR>ATOM 386 H2' URI 12 -10.991 4.429 -1.184 1.00 0.00 A X-PLOR>ATOM 387 O2' URI 12 -10.782 4.773 -2.563 1.00 0.00 A X-PLOR>ATOM 388 HO2' URI 12 -10.859 5.455 -4.073 1.00 0.00 A X-PLOR>ATOM 389 C3' URI 12 -10.735 5.331 -2.656 1.00 0.00 A X-PLOR>ATOM 390 H3' URI 12 -9.925 4.639 -2.690 1.00 0.00 A X-PLOR>ATOM 391 O3' URI 12 -10.439 5.285 -0.424 1.00 0.00 A X-PLOR>ATOM 392 P ADE 13 -10.917 6.799 -1.010 1.00 0.00 A X-PLOR>ATOM 393 O1P ADE 13 -9.665 7.335 -3.426 1.00 0.00 A X-PLOR>ATOM 394 O2P ADE 13 -10.590 7.745 -2.882 1.00 0.00 A X-PLOR>ATOM 395 O5' ADE 13 -8.770 6.680 -1.874 1.00 0.00 A X-PLOR>ATOM 396 C5' ADE 13 -7.453 6.584 -4.066 1.00 0.00 A X-PLOR>ATOM 397 H5' ADE 13 -7.744 7.031 -3.934 1.00 0.00 A X-PLOR>ATOM 398 H5'' ADE 13 -8.427 7.179 -0.780 1.00 0.00 A X-PLOR>ATOM 399 C4' ADE 13 -7.649 6.919 -0.164 1.00 0.00 A X-PLOR>ATOM 400 H4' ADE 13 -6.973 6.339 -3.114 1.00 0.00 A X-PLOR>ATOM 401 O4' ADE 13 -7.513 6.825 -2.574 1.00 0.00 A X-PLOR>ATOM 402 C1' ADE 13 -7.062 6.673 -2.320 1.00 0.00 A X-PLOR>ATOM 403 H1' ADE 13 -7.601 5.446 -0.774 1.00 0.00 A X-PLOR>ATOM 404 N9 ADE 13 -7.846 6.847 -2.267 1.00 0.00 A X-PLOR>ATOM 405 C4 ADE 13 -9.131 6.524 0.776 1.00 0.00 A X-PLOR>ATOM 406 N3 ADE 13 -8.189 6.631 2.064 1.00 0.00 A X-PLOR>ATOM 407 C2 ADE 13 -6.877 7.365 -1.120 1.00 0.00 A X-PLOR>ATOM 408 H2 ADE 13 -6.567 6.248 1.848 1.00 0.00 A X-PLOR>ATOM 409 N1 ADE 13 -6.687 7.323 -2.682 1.00 0.00 A X-PLOR>ATOM 410 C6 ADE 13 -9.523 6.785 1.971 1.00 0.00 A X-PLOR>ATOM 411 N6 ADE 13 -8.722 8.743 -1.240 1.00 0.00 A X-PLOR>ATOM 412 H61 ADE 13 -9.228 8.071 0.903 1.00 0.00 A X-PLOR>ATOM 413 H62 ADE 13 -8.664 8.777 -0.838 1.00 0.00 A X-PLOR>ATOM 414 C5 ADE 13 -9.349 6.277 1.443 1.00 0.00 A X-PLOR>ATOM 415 N7 ADE 13 -8.738 5.823 -2.020 1.00 0.00 A X-PLOR>ATOM 416 C8 ADE 13 -8.894 6.876 -2.857 1.00 0.00 A X-PLOR>ATOM 417 H8 ADE 13 -8.609 5.676 -1.616 1.00 0.00 A X-PLOR>ATOM 418 C2' ADE 13 -5.745 7.183 -2.560 1.00 0.00 A X-PLOR>ATOM 419 H2' ADE 13 -6.252 6.063 -0.821 1.00 0.00 A X-PLOR>ATOM 420 O2' ADE 13 -6.068 7.440 -2.591 1.00 0.00 A X-PLOR>ATOM 421 HO2' ADE 13 -7.057 7.299 -3.645 1.00 0.00 A X-PLOR>ATOM 422 C3' ADE 13 -6.930 6.423 -1.605 1.00 0.00 A X-PLOR>ATOM 423 H3' ADE 13 -5.817 6.017 -1.507 1.00 0.00 A X-PLOR>ATOM 424 O3' ADE 13 -6.870 6.437 -2.691 1.00 0.00 A X-PLOR>ATOM 425 P ADE 14 -6.882 7.307 0.491 1.00 0.00 A X-PLOR>ATOM 426 O1P ADE 14 -6.674 8.773 -0.605 1.00 0.00 A X-PLOR>ATOM 427 O2P ADE 14 -7.035 8.388 1.647 1.00 0.00 A X-PLOR>ATOM 428 O5' ADE 14 -5.872 7.965 -0.140 1.00 0.00 A X-PLOR>ATOM 429 C5' ADE 14 -5.341 8.146 1.579 1.00 0.00 A X-PLOR>ATOM 430 H5' ADE 14 -4.412 7.788 -0.522 1.00 0.00 A X-PLOR>ATOM 431 H5'' ADE 14 -4.910 8.281 -1.091 1.00 0.00 A X-PLOR>ATOM 432 C4' ADE 14 -5.534 6.511 2.981 1.00 0.00 A X-PLOR>ATOM 433 H4' ADE 14 -4.360 6.211 0.222 1.00 0.00 A X-PLOR>ATOM 434 O4' ADE 14 -5.577 7.041 1.113 1.00 0.00 A X-PLOR>ATOM 435 C1' ADE 14 -4.685 7.739 -0.194 1.00 0.00 A X-PLOR>ATOM 436 H1' ADE 14 -3.893 5.414 -1.482 1.00 0.00 A X-PLOR>ATOM 437 N9 ADE 14 -4.924 7.318 0.731 1.00 0.00 A X-PLOR>ATOM 438 C4 ADE 14 -5.322 7.388 0.493 1.00 0.00 A X-PLOR>ATOM 439 N3 ADE 14 -3.931 6.969 2.381 1.00 0.00 A X-PLOR>ATOM 440 C2 ADE 14 -4.133 6.963 3.548 1.00 0.00 A X-PLOR>ATOM 441 H2 ADE 14 -2.587 5.521 2.259 1.00 0.00 A X-PLOR>ATOM 442 N1 ADE 14 -5.178 6.112 4.110 1.00 0.00 A X-PLOR>ATOM 443 C6 ADE 14 -4.717 7.038 3.679 1.00 0.00 A X-PLOR>ATOM 444 N6 ADE 14 -4.763 7.723 5.134 1.00 0.00 A X-PLOR>ATOM 445 H61 ADE 14 -5.536 7.252 4.669 1.00 0.00 A X-PLOR>ATOM 446 H62 ADE 14 -5.413 7.255 5.394 1.00 0.00 A X-PLOR>ATOM 447 C5 ADE 14 -4.817 8.393 1.695 1.00 0.00 A X-PLOR>ATOM 448 N7 ADE 14 -5.377 5.341 -0.592 1.00 0.00 A X-PLOR>ATOM 449 C8 ADE 14 -3.865 6.989 -0.962 1.00 0.00 A X-PLOR>ATOM 450 H8 ADE 14 -5.071 4.942 -1.633 1.00 0.00 A X-PLOR>ATOM 451 C2' ADE 14 -3.974 7.535 0.174 1.00 0.00 A X-PLOR>ATOM 452 H2' ADE 14 -4.359 6.723 2.145 1.00 0.00 A X-PLOR>ATOM 453 O2' ADE 14 -3.932 7.848 -1.431 1.00 0.00 A X-PLOR>ATOM 454 HO2' ADE 14 -4.701 7.613 2.075 1.00 0.00 A X-PLOR>ATOM 455 C3' ADE 14 -4.318 6.905 1.806 1.00 0.00 A X-PLOR>ATOM 456 H3' ADE 14 -2.787 6.016 0.849 1.00 0.00 A X-PLOR>ATOM 457 O3' ADE 14 -5.154 6.083 3.091 1.00 0.00 A X-PLOR>ATOM 458 P CYT 15 -4.239 6.836 4.044 1.00 0.00 A X-PLOR>ATOM 459 O1P CYT 15 -3.580 7.787 4.714 1.00 0.00 A X-PLOR>ATOM 460 O2P CYT 15 -3.548 8.296 4.330 1.00 0.00 A X-PLOR>ATOM 461 O5' CYT 15 -3.326 6.015 4.879 1.00 0.00 A X-PLOR>ATOM 462 C5' CYT 15 -1.997 7.289 2.643 1.00 0.00 A X-PLOR>ATOM 463 H5' CYT 15 -1.709 6.398 1.909 1.00 0.00 A X-PLOR>ATOM 464 H5'' CYT 15 -2.479 6.612 2.341 1.00 0.00 A X-PLOR>ATOM 465 C4' CYT 15 -1.987 6.285 3.577 1.00 0.00 A X-PLOR>ATOM 466 H4' CYT 15 -1.795 6.022 3.061 1.00 0.00 A X-PLOR>ATOM 467 O4' CYT 15 -2.420 4.678 2.210 1.00 0.00 A X-PLOR>ATOM 468 C1' CYT 15 -2.297 4.779 4.946 1.00 0.00 A X-PLOR>ATOM 469 H1' CYT 15 -2.059 3.788 3.599 1.00 0.00 A X-PLOR>ATOM 470 N1 CYT 15 -2.829 3.845 2.189 1.00 0.00 A X-PLOR>ATOM 471 C6 CYT 15 -3.157 4.204 2.195 1.00 0.00 A X-PLOR>ATOM 472 H6 CYT 15 -2.321 4.173 0.993 1.00 0.00 A X-PLOR>ATOM 473 C2 CYT 15 -2.804 3.580 3.628 1.00 0.00 A X-PLOR>ATOM 474 O2 CYT 15 -3.336 2.284 3.502 1.00 0.00 A X-PLOR>ATOM 475 N3 CYT 15 -2.524 1.999 1.910 1.00 0.00 A X-PLOR>ATOM 476 C4 CYT 15 -2.338 3.675 0.647 1.00 0.00 A X-PLOR>ATOM 477 N4 CYT 15 -1.400 2.281 -0.556 1.00 0.00 A X-PLOR>ATOM 478 H41 CYT 15 -1.788 2.869 1.079 1.00 0.00 A X-PLOR>ATOM 479 H42 CYT 15 -1.400 1.648 -0.493 1.00 0.00 A X-PLOR>ATOM 480 C5 CYT 15 -2.065 4.630 -0.463 1.00 0.00 A X-PLOR>ATOM 481 H5 CYT 15 -2.438 3.475 -0.735 1.00 0.00 A X-PLOR>ATOM 482 C2' CYT 15 -0.902 5.565 2.923 1.00 0.00 A X-PLOR>ATOM 483 H2' CYT 15 -1.117 4.061 2.738 1.00 0.00 A X-PLOR>ATOM 484 O2' CYT 15 -1.555 4.209 4.786 1.00 0.00 A X-PLOR>ATOM 485 HO2' CYT 15 -2.163 4.025 4.595 1.00 0.00 A X-PLOR>ATOM 486 C3' CYT 15 -1.294 5.222 3.551 1.00 0.00 A X-PLOR>ATOM 487 H3' CYT 15 -0.338 4.549 0.137 1.00 0.00 A X-PLOR>ATOM 488 O3' CYT 15 -1.269 5.634 3.583 1.00 0.00 A X-PLOR>ATOM 489 P CYT 16 -1.867 5.258 6.066 1.00 0.00 A X-PLOR>ATOM 490 O1P CYT 16 -1.849 4.796 6.733 1.00 0.00 A X-PLOR>ATOM 491 O2P CYT 16 -1.328 5.339 5.942 1.00 0.00 A X-PLOR>ATOM 492 O5' CYT 16 -1.177 4.079 5.080 1.00 0.00 A X-PLOR>ATOM 493 C5' CYT 16 -0.908 3.721 5.733 1.00 0.00 A X-PLOR>ATOM 494 H5' CYT 16 -1.299 3.899 5.514 1.00 0.00 A X-PLOR>ATOM 495 H5'' CYT 16 -0.086 4.008 5.563 1.00 0.00 A X-PLOR>ATOM 496 C4' CYT 16 -0.129 3.510 5.615 1.00 0.00 A X-PLOR>ATOM 497 H4' CYT 16 0.059 3.278 6.079 1.00 0.00 A X-PLOR>ATOM 498 O4' CYT 16 -0.868 1.717 5.498 1.00 0.00 A X-PLOR>ATOM 499 C1' CYT 16 -1.438 1.766 5.134 1.00 0.00 A X-PLOR>ATOM 500 H1' CYT 16 -0.683 0.652 4.339 1.00 0.00 A X-PLOR>ATOM 501 N1 CYT 16 -1.350 1.667 4.367 1.00 0.00 A X-PLOR>ATOM 502 C6 CYT 16 -0.969 3.018 2.939 1.00 0.00 A X-PLOR>ATOM 503 H6 CYT 16 -0.562 2.965 2.609 1.00 0.00 A X-PLOR>ATOM 504 C2 CYT 16 -1.196 0.442 4.305 1.00 0.00 A X-PLOR>ATOM 505 O2 CYT 16 -1.413 0.150 4.109 1.00 0.00 A X-PLOR>ATOM 506 N3 CYT 16 -0.124 2.336 2.592 1.00 0.00 A X-PLOR>ATOM 507 C4 CYT 16 -0.361 2.628 -0.467 1.00 0.00 A X-PLOR>ATOM 508 N4 CYT 16 -0.126 1.808 1.692 1.00 0.00 A X-PLOR>ATOM 509 H41 CYT 16 0.343 2.826 1.002 1.00 0.00 A X-PLOR>ATOM 510 H42 CYT 16 0.395 1.710 -0.194 1.00 0.00 A X-PLOR>ATOM 511 C5 CYT 16 -0.437 3.688 0.941 1.00 0.00 A X-PLOR>ATOM 512 H5 CYT 16 -0.109 3.006 0.914 1.00 0.00 A X-PLOR>ATOM 513 C2' CYT 16 0.359 1.589 5.751 1.00 0.00 A X-PLOR>ATOM 514 H2' CYT 16 0.409 1.161 3.572 1.00 0.00 A X-PLOR>ATOM 515 O2' CYT 16 0.060 1.364 6.455 1.00 0.00 A X-PLOR>ATOM 516 HO2' CYT 16 -0.814 -0.077 5.789 1.00 0.00 A X-PLOR>ATOM 517 C3' CYT 16 0.400 3.092 5.437 1.00 0.00 A X-PLOR>ATOM 518 H3' CYT 16 -0.185 2.876 4.549 1.00 0.00 A X-PLOR>ATOM 519 O3' CYT 16 0.053 2.911 5.346 1.00 0.00 A X-PLOR>ATOM 520 P CYT 17 0.577 2.327 7.580 1.00 0.00 A X-PLOR>ATOM 521 O1P CYT 17 0.466 1.496 8.220 1.00 0.00 A X-PLOR>ATOM 522 O2P CYT 17 0.315 2.686 8.412 1.00 0.00 A X-PLOR>ATOM 523 O5' CYT 17 2.511 3.431 5.863 1.00 0.00 A X-PLOR>ATOM 524 C5' CYT 17 1.657 2.096 6.767 1.00 0.00 A X-PLOR>ATOM 525 H5' CYT 17 1.507 1.227 6.129 1.00 0.00 A X-PLOR>ATOM 526 H5'' CYT 17 1.971 2.547 6.151 1.00 0.00 A X-PLOR>ATOM 527 C4' CYT 17 2.462 -0.405 6.708 1.00 0.00 A X-PLOR>ATOM 528 H4' CYT 17 2.376 1.322 6.713 1.00 0.00 A X-PLOR>ATOM 529 O4' CYT 17 1.397 -0.323 4.437 1.00 0.00 A X-PLOR>ATOM 530 C1' CYT 17 1.220 -0.109 4.944 1.00 0.00 A X-PLOR>ATOM 531 H1' CYT 17 0.443 -0.686 4.234 1.00 0.00 A X-PLOR>ATOM 532 N1 CYT 17 1.132 0.801 3.514 1.00 0.00 A X-PLOR>ATOM 533 C6 CYT 17 1.825 2.117 4.433 1.00 0.00 A X-PLOR>ATOM 534 H6 CYT 17 1.129 1.310 3.041 1.00 0.00 A X-PLOR>ATOM 535 C2 CYT 17 1.636 -0.108 3.508 1.00 0.00 A X-PLOR>ATOM 536 O2 CYT 17 1.786 -1.634 3.446 1.00 0.00 A X-PLOR>ATOM 537 N3 CYT 17 2.645 2.048 2.502 1.00 0.00 A X-PLOR>ATOM 538 C4 CYT 17 2.182 2.670 1.364 1.00 0.00 A X-PLOR>ATOM 539 N4 CYT 17 2.003 2.540 -0.064 1.00 0.00 A X-PLOR>ATOM 540 H41 CYT 17 1.828 1.401 1.320 1.00 0.00 A X-PLOR>ATOM 541 H42 CYT 17 2.427 0.656 0.016 1.00 0.00 A X-PLOR>ATOM 542 C5 CYT 17 1.716 3.519 1.638 1.00 0.00 A X-PLOR>ATOM 543 H5 CYT 17 1.519 2.721 2.696 1.00 0.00 A X-PLOR>ATOM 544 C2' CYT 17 2.410 -0.021 5.367 1.00 0.00 A X-PLOR>ATOM 545 H2' CYT 17 2.263 -0.602 4.090 1.00 0.00 A X-PLOR>ATOM 546 O2' CYT 17 1.754 -1.376 5.655 1.00 0.00 A X-PLOR>ATOM 547 HO2' CYT 17 2.917 -0.039 4.994 1.00 0.00 A X-PLOR>ATOM 548 C3' CYT 17 2.197 -0.192 6.301 1.00 0.00 A X-PLOR>ATOM 549 H3' CYT 17 2.264 0.083 4.637 1.00 0.00 A X-PLOR>ATOM 550 O3' CYT 17 1.864 -0.260 5.884 1.00 0.00 A X-PLOR>ATOM 551 P URI 18 3.027 -0.994 7.398 1.00 0.00 A X-PLOR>ATOM 552 O1P URI 18 3.129 0.226 8.330 1.00 0.00 A X-PLOR>ATOM 553 O2P URI 18 3.869 -0.427 8.266 1.00 0.00 A X-PLOR>ATOM 554 O5' URI 18 4.351 1.079 5.848 1.00 0.00 A X-PLOR>ATOM 555 C5' URI 18 4.300 -1.028 7.304 1.00 0.00 A X-PLOR>ATOM 556 H5' URI 18 3.503 -0.788 6.421 1.00 0.00 A X-PLOR>ATOM 557 H5'' URI 18 3.452 -0.907 6.832 1.00 0.00 A X-PLOR>ATOM 558 C4' URI 18 5.753 -1.489 6.025 1.00 0.00 A X-PLOR>ATOM 559 H4' URI 18 4.743 -2.150 5.459 1.00 0.00 A X-PLOR>ATOM 560 O4' URI 18 4.922 -2.969 4.539 1.00 0.00 A X-PLOR>ATOM 561 C1' URI 18 4.506 -1.609 3.413 1.00 0.00 A X-PLOR>ATOM 562 H1' URI 18 3.947 -1.379 2.289 1.00 0.00 A X-PLOR>ATOM 563 N1 URI 18 4.008 -0.158 3.321 1.00 0.00 A X-PLOR>ATOM 564 C6 URI 18 3.906 1.512 3.500 1.00 0.00 A X-PLOR>ATOM 565 H6 URI 18 3.441 -0.336 4.294 1.00 0.00 A X-PLOR>ATOM 566 C2 URI 18 4.696 0.643 3.704 1.00 0.00 A X-PLOR>ATOM 567 O2 URI 18 4.315 0.903 3.915 1.00 0.00 A X-PLOR>ATOM 568 N3 URI 18 3.957 0.587 0.715 1.00 0.00 A X-PLOR>ATOM 569 H3 URI 18 3.690 -0.135 1.038 1.00 0.00 A X-PLOR>ATOM 570 C4 URI 18 4.153 1.318 2.699 1.00 0.00 A X-PLOR>ATOM 571 O4 URI 18 5.379 1.167 1.943 1.00 0.00 A X-PLOR>ATOM 572 C5 URI 18 4.362 1.922 3.100 1.00 0.00 A X-PLOR>ATOM 573 H5 URI 18 3.436 1.727 2.258 1.00 0.00 A X-PLOR>ATOM 574 C2' URI 18 4.829 -1.743 3.811 1.00 0.00 A X-PLOR>ATOM 575 H2' URI 18 5.489 -1.120 4.293 1.00 0.00 A X-PLOR>ATOM 576 O2' URI 18 4.550 -1.928 4.815 1.00 0.00 A X-PLOR>ATOM 577 HO2' URI 18 4.606 -2.086 4.643 1.00 0.00 A X-PLOR>ATOM 578 C3' URI 18 5.214 -1.445 5.809 1.00 0.00 A X-PLOR>ATOM 579 H3' URI 18 4.825 0.436 4.373 1.00 0.00 A X-PLOR>ATOM 580 O3' URI 18 5.782 -2.158 5.648 1.00 0.00 A X-PLOR>ATOM 581 P GUA 19 6.770 -1.101 6.958 1.00 0.00 A X-PLOR>ATOM 582 O1P GUA 19 6.117 -2.545 7.414 1.00 0.00 A X-PLOR>ATOM 583 O2P GUA 19 6.180 -1.972 7.460 1.00 0.00 A X-PLOR>ATOM 584 O5' GUA 19 6.774 -2.012 5.328 1.00 0.00 A X-PLOR>ATOM 585 C5' GUA 19 7.263 -2.901 5.793 1.00 0.00 A X-PLOR>ATOM 586 H5' GUA 19 6.004 -1.612 4.712 1.00 0.00 A X-PLOR>ATOM 587 H5'' GUA 19 7.767 -2.446 5.137 1.00 0.00 A X-PLOR>ATOM 588 C4' GUA 19 7.409 -2.963 4.502 1.00 0.00 A X-PLOR>ATOM 589 H4' GUA 19 7.941 -2.301 4.268 1.00 0.00 A X-PLOR>ATOM 590 O4' GUA 19 8.148 -2.667 4.213 1.00 0.00 A X-PLOR>ATOM 591 C1' GUA 19 7.758 -2.199 3.334 1.00 0.00 A X-PLOR>ATOM 592 H1' GUA 19 6.640 -1.968 2.693 1.00 0.00 A X-PLOR>ATOM 593 N9 GUA 19 7.444 -2.503 2.357 1.00 0.00 A X-PLOR>ATOM 594 C4 GUA 19 8.349 0.756 3.461 1.00 0.00 A X-PLOR>ATOM 595 N3 GUA 19 7.517 -0.018 0.401 1.00 0.00 A X-PLOR>ATOM 596 C2 GUA 19 7.222 1.126 0.833 1.00 0.00 A X-PLOR>ATOM 597 N2 GUA 19 8.736 -1.987 -0.707 1.00 0.00 A X-PLOR>ATOM 598 H21 GUA 19 7.688 -2.522 -0.353 1.00 0.00 A X-PLOR>ATOM 599 H22 GUA 19 7.123 -0.363 -1.156 1.00 0.00 A X-PLOR>ATOM 600 N1 GUA 19 6.969 1.730 -0.382 1.00 0.00 A X-PLOR>ATOM 601 H1 GUA 19 7.345 0.765 -0.125 1.00 0.00 A X-PLOR>ATOM 602 C6 GUA 19 7.155 2.213 1.635 1.00 0.00 A X-PLOR>ATOM 603 O6 GUA 19 7.344 2.500 0.313 1.00 0.00 A X-PLOR>ATOM 604 C5 GUA 19 7.878 -0.424 2.771 1.00 0.00 A X-PLOR>ATOM 605 N7 GUA 19 7.051 -1.045 3.696 1.00 0.00 A X-PLOR>ATOM 606 C8 GUA 19 7.322 1.051 3.798 1.00 0.00 A X-PLOR>ATOM 607 H8 GUA 19 6.544 -0.019 2.887 1.00 0.00 A X-PLOR>ATOM 608 C2' GUA 19 8.361 -2.613 3.404 1.00 0.00 A X-PLOR>ATOM 609 H2' GUA 19 9.308 -1.045 3.040 1.00 0.00 A X-PLOR>ATOM 610 O2' GUA 19 7.956 -2.790 2.264 1.00 0.00 A X-PLOR>ATOM 611 HO2' GUA 19 8.696 -1.758 2.184 1.00 0.00 A X-PLOR>ATOM 612 C3' GUA 19 7.820 -2.854 4.098 1.00 0.00 A X-PLOR>ATOM 613 H3' GUA 19 8.088 -0.978 4.213 1.00 0.00 A X-PLOR>ATOM 614 O3' GUA 19 8.095 -2.303 4.853 1.00 0.00 A X-PLOR>ATOM 615 P CYT 20 9.193 -1.954 5.413 1.00 0.00 A X-PLOR>ATOM 616 O1P CYT 20 9.275 -3.347 6.162 1.00 0.00 A X-PLOR>ATOM 617 O2P CYT 20 9.700 -0.600 6.387 1.00 0.00 A X-PLOR>ATOM 618 O5' CYT 20 9.866 -0.297 4.580 1.00 0.00 A X-PLOR>ATOM 619 C5' CYT 20 9.705 -1.174 4.482 1.00 0.00 A X-PLOR>ATOM 620 H5' CYT 20 9.833 -2.908 4.034 1.00 0.00 A X-PLOR>ATOM 621 H5'' CYT 20 10.007 -2.482 3.401 1.00 0.00 A X-PLOR>ATOM 622 C4' CYT 20 11.443 -3.178 2.745 1.00 0.00 A X-PLOR>ATOM 623 H4' CYT 20 10.611 -3.770 2.245 1.00 0.00 A X-PLOR>ATOM 624 O4' CYT 20 10.014 -2.939 2.041 1.00 0.00 A X-PLOR>ATOM 625 C1' CYT 20 9.526 0.887 2.386 1.00 0.00 A X-PLOR>ATOM 626 H1' CYT 20 8.596 -2.150 0.509 1.00 0.00 A X-PLOR>ATOM 627 N1 CYT 20 10.425 0.504 1.968 1.00 0.00 A X-PLOR>ATOM 628 C6 CYT 20 8.413 1.026 2.242 1.00 0.00 A X-PLOR>ATOM 629 H6 CYT 20 9.592 -1.256 1.886 1.00 0.00 A X-PLOR>ATOM 630 C2 CYT 20 10.222 -2.052 0.411 1.00 0.00 A X-PLOR>ATOM 631 O2 CYT 20 10.269 0.497 0.788 1.00 0.00 A X-PLOR>ATOM 632 N3 CYT 20 9.410 1.403 0.958 1.00 0.00 A X-PLOR>ATOM 633 C4 CYT 20 9.710 1.856 1.517 1.00 0.00 A X-PLOR>ATOM 634 N4 CYT 20 8.489 3.135 0.509 1.00 0.00 A X-PLOR>ATOM 635 H41 CYT 20 8.894 1.918 1.402 1.00 0.00 A X-PLOR>ATOM 636 H42 CYT 20 7.906 1.305 -0.674 1.00 0.00 A X-PLOR>ATOM 637 C5 CYT 20 9.769 1.411 3.004 1.00 0.00 A X-PLOR>ATOM 638 H5 CYT 20 9.233 -0.348 2.604 1.00 0.00 A X-PLOR>ATOM 639 C2' CYT 20 11.573 -1.755 2.162 1.00 0.00 A X-PLOR>ATOM 640 H2' CYT 20 11.216 -1.682 1.766 1.00 0.00 A X-PLOR>ATOM 641 O2' CYT 20 10.583 -3.510 1.008 1.00 0.00 A X-PLOR>ATOM 642 HO2' CYT 20 11.379 -2.213 0.969 1.00 0.00 A X-PLOR>ATOM 643 C3' CYT 20 11.604 -1.842 2.128 1.00 0.00 A X-PLOR>ATOM 644 H3' CYT 20 11.392 -0.765 3.262 1.00 0.00 A X-PLOR>ATOM 645 O3' CYT 20 12.193 -2.829 1.828 1.00 0.00 A X-PLOR>ATOM 646 P CYT 21 13.320 -3.644 2.311 1.00 0.00 A X-PLOR>ATOM 647 O1P CYT 21 12.709 -4.017 3.954 1.00 0.00 A X-PLOR>ATOM 648 O2P CYT 21 13.284 0.122 4.221 1.00 0.00 A X-PLOR>ATOM 649 O5' CYT 21 12.456 -1.802 2.311 1.00 0.00 A X-PLOR>ATOM 650 C5' CYT 21 13.097 -0.173 1.718 1.00 0.00 A X-PLOR>ATOM 651 H5' CYT 21 11.991 -2.952 1.612 1.00 0.00 A X-PLOR>ATOM 652 H5'' CYT 21 12.425 -0.732 2.837 1.00 0.00 A X-PLOR>ATOM 653 C4' CYT 21 13.618 0.326 2.472 1.00 0.00 A X-PLOR>ATOM 654 H4' CYT 21 12.779 -1.631 -0.065 1.00 0.00 A X-PLOR>ATOM 655 O4' CYT 21 13.268 0.726 0.914 1.00 0.00 A X-PLOR>ATOM 656 C1' CYT 21 13.252 -1.326 -0.892 1.00 0.00 A X-PLOR>ATOM 657 H1' CYT 21 11.782 -0.592 0.181 1.00 0.00 A X-PLOR>ATOM 658 N1 CYT 21 11.861 0.184 -0.037 1.00 0.00 A X-PLOR>ATOM 659 C6 CYT 21 12.665 -0.278 1.443 1.00 0.00 A X-PLOR>ATOM 660 H6 CYT 21 12.206 -0.874 1.185 1.00 0.00 A X-PLOR>ATOM 661 C2 CYT 21 11.762 3.339 0.633 1.00 0.00 A X-PLOR>ATOM 662 O2 CYT 21 12.132 2.482 0.043 1.00 0.00 A X-PLOR>ATOM 663 N3 CYT 21 11.917 2.600 -0.178 1.00 0.00 A X-PLOR>ATOM 664 C4 CYT 21 9.819 3.887 -0.230 1.00 0.00 A X-PLOR>ATOM 665 N4 CYT 21 10.337 2.176 0.420 1.00 0.00 A X-PLOR>ATOM 666 H41 CYT 21 9.587 0.926 0.117 1.00 0.00 A X-PLOR>ATOM 667 H42 CYT 21 9.383 2.854 -0.098 1.00 0.00 A X-PLOR>ATOM 668 C5 CYT 21 9.971 3.086 0.794 1.00 0.00 A X-PLOR>ATOM 669 H5 CYT 21 10.108 1.188 1.529 1.00 0.00 A X-PLOR>ATOM 670 C2' CYT 21 12.952 2.542 0.248 1.00 0.00 A X-PLOR>ATOM 671 H2' CYT 21 14.206 0.996 0.725 1.00 0.00 A X-PLOR>ATOM 672 O2' CYT 21 12.950 -0.462 -0.383 1.00 0.00 A X-PLOR>ATOM 673 HO2' CYT 21 12.978 -2.432 -0.329 1.00 0.00 A X-PLOR>ATOM 674 H3' CYT 21 13.264 1.014 2.446 1.00 0.00 A X-PLOR>ATOM 675 C3' CYT 21 13.754 0.208 0.105 1.00 0.00 A X-PLOR>ATOM 676 O3' CYT 21 14.306 1.032 2.864 1.00 0.00 A X-PLOR>ATOM 677 H3T CYT 21 14.327 -2.717 -0.312 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 =29096.513 grad(E)=199.693 E(BOND)=2554.991 E(ANGL)=8105.969 | | E(DIHE)=0.000 E(IMPR)=2054.618 E(VDW )=201.736 E(CDIH)=1325.084 | | E(NOE )=14612.516 E(PLAN)=241.597 | ------------------------------------------------------------------------------- X-PLOR>evaluate ($e_minus=$ener) EVALUATE: symbol $E_MINUS set to 29096.5 (real) X-PLOR>coordinates copy end COOR: selected main coordinates copied to comp X-PLOR>vector do (x=store7) (all) SELRPN: 677 atoms have been selected out of 677 X-PLOR>vector do (y=store8) (all) SELRPN: 677 atoms have been selected out of 677 X-PLOR>vector do (z=store9) (all) SELRPN: 677 atoms have been selected out of 677 X-PLOR>energy end NBONDS: found 11872 intra-atom interactions --------------- cycle= 2 -------------------------------------------------- | Etotal =8178.761 grad(E)=215.661 E(BOND)=2251.065 E(ANGL)=3260.892 | | E(DIHE)=0.000 E(IMPR)=759.850 E(VDW )=101.520 E(CDIH)=322.795 | | E(NOE )=1367.803 E(PLAN)=114.836 | ------------------------------------------------------------------------------- X-PLOR>evaluate ($e_plus=$ener) EVALUATE: symbol $E_PLUS set to 8178.76 (real) X-PLOR>if ($e_plus > $e_minus) then NEXTCD: condition evaluated as false X-PLOR> evaluate ($hand=-1) X-PLOR> coordinates swap end X-PLOR>else X-PLOR> evaluate ($hand=1) EVALUATE: symbol $HAND set to 1.00000 (real) X-PLOR> vector do (vx=store4) (all) SELRPN: 677 atoms have been selected out of 677 X-PLOR> vector do (vy=store5) (all) SELRPN: 677 atoms have been selected out of 677 X-PLOR> vector do (vz=store6) (all) SELRPN: 677 atoms have been selected out of 677 X-PLOR>end if X-PLOR> X-PLOR>! Increase VDW interaction and cool. X-PLOR> X-PLOR>restraints dihedral scale=800 end X-PLOR> X-PLOR>evaluate ($bath=$init_t) EVALUATE: symbol $BATH set to 3000.00 (real) X-PLOR>evaluate ($ncycle=($init_t-$final_t)/$tempstep) EVALUATE: symbol $NCYCLE set to 54.0000 (real) X-PLOR>evaluate ($nstep=int($cool_steps/$ncycle)) EVALUATE: symbol $NSTEP set to 138.000 (real) X-PLOR> X-PLOR>evaluate ($ini_rad=0.9) EVALUATE: symbol $INI_RAD set to 0.900000 (real) X-PLOR>evaluate ($fin_rad=0.75) EVALUATE: symbol $FIN_RAD set to 0.750000 (real) X-PLOR>evaluate ($radius=$ini_rad) EVALUATE: symbol $RADIUS set to 0.900000 (real) X-PLOR>evaluate ($radfact=($fin_rad/$ini_rad)^(1/$ncycle)) EVALUATE: symbol $RADFACT set to 0.996629 (real) X-PLOR>evaluate ($ini_con=0.003) EVALUATE: symbol $INI_CON set to 0.300000E-02 (real) X-PLOR>evaluate ($fin_con=4.0) EVALUATE: symbol $FIN_CON set to 4.00000 (real) X-PLOR>evaluate ($k_vdw=$ini_con) EVALUATE: symbol $K_VDW set to 0.300000E-02 (real) X-PLOR>evaluate ($k_vdwfact=($fin_con/$ini_con)^(1/$ncycle)) EVALUATE: symbol $K_VDWFACT set to 1.14253 (real) X-PLOR> X-PLOR>evaluate ($i_cool=0) EVALUATE: symbol $I_COOL set to 0.000000E+00 (real) X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 1.00000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2950.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.896966 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.342760E-02 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 11872 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=26720.538 E(kin)=5941.187 temperature=2944.107 | | Etotal =20779.351 grad(E)=348.764 E(BOND)=2251.065 E(ANGL)=3260.892 | | E(DIHE)=0.000 E(IMPR)=759.850 E(VDW )=113.112 E(CDIH)=12911.793 | | E(NOE )=1367.803 E(PLAN)=114.836 | ------------------------------------------------------------------------------- NBONDS: found 11882 intra-atom interactions NBONDS: found 11907 intra-atom interactions NBONDS: found 11963 intra-atom interactions NBONDS: found 11956 intra-atom interactions NBONDS: found 11957 intra-atom interactions NBONDS: found 11980 intra-atom interactions NBONDS: found 11993 intra-atom interactions NBONDS: found 11946 intra-atom interactions NBONDS: found 11897 intra-atom interactions NBONDS: found 11910 intra-atom interactions NBONDS: found 11893 intra-atom interactions NBONDS: found 11860 intra-atom interactions NBONDS: found 11826 intra-atom interactions NBONDS: found 11835 intra-atom interactions NBONDS: found 11816 intra-atom interactions NBONDS: found 11785 intra-atom interactions NBONDS: found 11712 intra-atom interactions NBONDS: found 11710 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=17260.939 E(kin)=6834.797 temperature=3386.929 | | Etotal =10426.142 grad(E)=199.799 E(BOND)=1890.745 E(ANGL)=4199.223 | | E(DIHE)=0.000 E(IMPR)=1280.221 E(VDW )=102.197 E(CDIH)=924.231 | | E(NOE )=1876.243 E(PLAN)=153.283 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.14811 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 11704 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=17272.556 E(kin)=6834.797 temperature=3386.929 | | Etotal =10437.759 grad(E)=199.799 E(BOND)=1890.745 E(ANGL)=4199.223 | | E(DIHE)=0.000 E(IMPR)=1280.221 E(VDW )=113.814 E(CDIH)=924.231 | | E(NOE )=1876.243 E(PLAN)=153.283 | ------------------------------------------------------------------------------- NBONDS: found 11655 intra-atom interactions NBONDS: found 11622 intra-atom interactions NBONDS: found 11604 intra-atom interactions NBONDS: found 11537 intra-atom interactions NBONDS: found 11483 intra-atom interactions NBONDS: found 11423 intra-atom interactions NBONDS: found 11370 intra-atom interactions NBONDS: found 11277 intra-atom interactions NBONDS: found 11185 intra-atom interactions NBONDS: found 11125 intra-atom interactions NBONDS: found 11113 intra-atom interactions NBONDS: found 11088 intra-atom interactions NBONDS: found 11109 intra-atom interactions NBONDS: found 11104 intra-atom interactions NBONDS: found 11055 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=16022.743 E(kin)=6140.692 temperature=3042.971 | | Etotal =9882.051 grad(E)=200.378 E(BOND)=1794.257 E(ANGL)=3423.801 | | E(DIHE)=0.000 E(IMPR)=1466.352 E(VDW )=82.101 E(CDIH)=723.323 | | E(NOE )=2237.770 E(PLAN)=154.447 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.04930 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 11004 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=16031.945 E(kin)=6140.692 temperature=3042.971 | | Etotal =9891.253 grad(E)=200.379 E(BOND)=1794.257 E(ANGL)=3423.801 | | E(DIHE)=0.000 E(IMPR)=1466.352 E(VDW )=91.303 E(CDIH)=723.323 | | E(NOE )=2237.770 E(PLAN)=154.447 | ------------------------------------------------------------------------------- NBONDS: found 10983 intra-atom interactions NBONDS: found 11003 intra-atom interactions NBONDS: found 10978 intra-atom interactions NBONDS: found 10948 intra-atom interactions NBONDS: found 10930 intra-atom interactions NBONDS: found 10940 intra-atom interactions NBONDS: found 10936 intra-atom interactions NBONDS: found 10867 intra-atom interactions NBONDS: found 10804 intra-atom interactions NBONDS: found 10730 intra-atom interactions NBONDS: found 10715 intra-atom interactions NBONDS: found 10662 intra-atom interactions NBONDS: found 10631 intra-atom interactions NBONDS: found 10599 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=15423.132 E(kin)=5853.401 temperature=2900.606 | | Etotal =9569.731 grad(E)=189.079 E(BOND)=1696.237 E(ANGL)=3464.538 | | E(DIHE)=0.000 E(IMPR)=1663.237 E(VDW )=78.324 E(CDIH)=473.565 | | E(NOE )=2099.614 E(PLAN)=94.216 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01776 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 10599 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=15431.817 E(kin)=5853.401 temperature=2900.606 | | Etotal =9578.416 grad(E)=189.080 E(BOND)=1696.237 E(ANGL)=3464.538 | | E(DIHE)=0.000 E(IMPR)=1663.237 E(VDW )=87.009 E(CDIH)=473.565 | | E(NOE )=2099.614 E(PLAN)=94.216 | ------------------------------------------------------------------------------- NBONDS: found 10618 intra-atom interactions NBONDS: found 10626 intra-atom interactions NBONDS: found 10587 intra-atom interactions NBONDS: found 10562 intra-atom interactions NBONDS: found 10534 intra-atom interactions NBONDS: found 10508 intra-atom interactions NBONDS: found 10507 intra-atom interactions NBONDS: found 10492 intra-atom interactions NBONDS: found 10482 intra-atom interactions NBONDS: found 10484 intra-atom interactions NBONDS: found 10443 intra-atom interactions NBONDS: found 10475 intra-atom interactions NBONDS: found 10453 intra-atom interactions NBONDS: found 10478 intra-atom interactions NBONDS: found 10472 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=14346.106 E(kin)=6278.680 temperature=3111.349 | | Etotal =8067.427 grad(E)=214.458 E(BOND)=1682.187 E(ANGL)=3318.190 | | E(DIHE)=0.000 E(IMPR)=880.130 E(VDW )=88.783 E(CDIH)=331.974 | | E(NOE )=1660.120 E(PLAN)=106.042 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.11120 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 10475 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=14355.945 E(kin)=6278.680 temperature=3111.349 | | Etotal =8077.265 grad(E)=214.459 E(BOND)=1682.187 E(ANGL)=3318.190 | | E(DIHE)=0.000 E(IMPR)=880.130 E(VDW )=98.622 E(CDIH)=331.974 | | E(NOE )=1660.120 E(PLAN)=106.042 | ------------------------------------------------------------------------------- NBONDS: found 10504 intra-atom interactions NBONDS: found 10526 intra-atom interactions NBONDS: found 10514 intra-atom interactions NBONDS: found 10482 intra-atom interactions NBONDS: found 10471 intra-atom interactions NBONDS: found 10452 intra-atom interactions NBONDS: found 10432 intra-atom interactions NBONDS: found 10449 intra-atom interactions NBONDS: found 10425 intra-atom interactions NBONDS: found 10451 intra-atom interactions NBONDS: found 10469 intra-atom interactions NBONDS: found 10478 intra-atom interactions NBONDS: found 10485 intra-atom interactions NBONDS: found 10454 intra-atom interactions NBONDS: found 10414 intra-atom interactions NBONDS: found 10388 intra-atom interactions NBONDS: found 10339 intra-atom interactions NBONDS: found 10331 intra-atom interactions NBONDS: found 10285 intra-atom interactions NBONDS: found 10269 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=11873.348 E(kin)=6093.093 temperature=3019.383 | | Etotal =5780.255 grad(E)=163.916 E(BOND)=1246.664 E(ANGL)=2400.624 | | E(DIHE)=0.000 E(IMPR)=674.786 E(VDW )=92.237 E(CDIH)=225.191 | | E(NOE )=1057.035 E(PLAN)=83.717 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.09796 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 10246 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=11883.499 E(kin)=6093.093 temperature=3019.383 | | Etotal =5790.407 grad(E)=163.916 E(BOND)=1246.664 E(ANGL)=2400.624 | | E(DIHE)=0.000 E(IMPR)=674.786 E(VDW )=102.388 E(CDIH)=225.191 | | E(NOE )=1057.035 E(PLAN)=83.717 | ------------------------------------------------------------------------------- NBONDS: found 10199 intra-atom interactions NBONDS: found 10198 intra-atom interactions NBONDS: found 10233 intra-atom interactions NBONDS: found 10221 intra-atom interactions NBONDS: found 10259 intra-atom interactions NBONDS: found 10232 intra-atom interactions NBONDS: found 10238 intra-atom interactions NBONDS: found 10236 intra-atom interactions NBONDS: found 10226 intra-atom interactions NBONDS: found 10200 intra-atom interactions NBONDS: found 10147 intra-atom interactions NBONDS: found 10118 intra-atom interactions NBONDS: found 10093 intra-atom interactions NBONDS: found 10099 intra-atom interactions NBONDS: found 10146 intra-atom interactions NBONDS: found 10160 intra-atom interactions NBONDS: found 10201 intra-atom interactions NBONDS: found 10232 intra-atom interactions NBONDS: found 10222 intra-atom interactions NBONDS: found 10237 intra-atom interactions NBONDS: found 10237 intra-atom interactions NBONDS: found 10222 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=10871.874 E(kin)=5421.196 temperature=2686.430 | | Etotal =5450.678 grad(E)=157.301 E(BOND)=1313.736 E(ANGL)=2435.144 | | E(DIHE)=0.000 E(IMPR)=535.216 E(VDW )=104.756 E(CDIH)=131.481 | | E(NOE )=900.810 E(PLAN)=29.535 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.994974 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 10212 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=10883.460 E(kin)=5421.196 temperature=2686.430 | | Etotal =5462.264 grad(E)=157.302 E(BOND)=1313.736 E(ANGL)=2435.144 | | E(DIHE)=0.000 E(IMPR)=535.216 E(VDW )=116.341 E(CDIH)=131.481 | | E(NOE )=900.810 E(PLAN)=29.535 | ------------------------------------------------------------------------------- NBONDS: found 10167 intra-atom interactions NBONDS: found 10200 intra-atom interactions NBONDS: found 10200 intra-atom interactions NBONDS: found 10235 intra-atom interactions NBONDS: found 10263 intra-atom interactions NBONDS: found 10284 intra-atom interactions NBONDS: found 10258 intra-atom interactions NBONDS: found 10285 intra-atom interactions NBONDS: found 10282 intra-atom interactions NBONDS: found 10274 intra-atom interactions NBONDS: found 10242 intra-atom interactions NBONDS: found 10230 intra-atom interactions NBONDS: found 10244 intra-atom interactions NBONDS: found 10209 intra-atom interactions NBONDS: found 10190 intra-atom interactions NBONDS: found 10174 intra-atom interactions NBONDS: found 10156 intra-atom interactions NBONDS: found 10178 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=10304.999 E(kin)=5390.551 temperature=2671.245 | | Etotal =4914.448 grad(E)=155.764 E(BOND)=1184.078 E(ANGL)=2000.488 | | E(DIHE)=0.000 E(IMPR)=487.217 E(VDW )=99.686 E(CDIH)=276.413 | | E(NOE )=832.707 E(PLAN)=33.859 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00802 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 10164 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=10315.933 E(kin)=5390.551 temperature=2671.245 | | Etotal =4925.381 grad(E)=155.766 E(BOND)=1184.078 E(ANGL)=2000.488 | | E(DIHE)=0.000 E(IMPR)=487.217 E(VDW )=110.619 E(CDIH)=276.413 | | E(NOE )=832.707 E(PLAN)=33.859 | ------------------------------------------------------------------------------- NBONDS: found 10131 intra-atom interactions NBONDS: found 10080 intra-atom interactions NBONDS: found 10039 intra-atom interactions NBONDS: found 10021 intra-atom interactions NBONDS: found 10023 intra-atom interactions NBONDS: found 10024 intra-atom interactions NBONDS: found 10024 intra-atom interactions NBONDS: found 9997 intra-atom interactions NBONDS: found 9960 intra-atom interactions NBONDS: found 9956 intra-atom interactions NBONDS: found 9955 intra-atom interactions NBONDS: found 9935 intra-atom interactions NBONDS: found 9944 intra-atom interactions NBONDS: found 10006 intra-atom interactions NBONDS: found 9974 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=10433.107 E(kin)=5157.275 temperature=2555.646 | | Etotal =5275.832 grad(E)=155.323 E(BOND)=1159.046 E(ANGL)=2404.766 | | E(DIHE)=0.000 E(IMPR)=537.706 E(VDW )=105.666 E(CDIH)=169.544 | | E(NOE )=852.066 E(PLAN)=47.039 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.982941 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 9988 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=10444.675 E(kin)=5157.275 temperature=2555.646 | | Etotal =5287.400 grad(E)=155.324 E(BOND)=1159.046 E(ANGL)=2404.766 | | E(DIHE)=0.000 E(IMPR)=537.706 E(VDW )=117.233 E(CDIH)=169.544 | | E(NOE )=852.066 E(PLAN)=47.039 | ------------------------------------------------------------------------------- NBONDS: found 9981 intra-atom interactions NBONDS: found 9958 intra-atom interactions NBONDS: found 9943 intra-atom interactions NBONDS: found 9936 intra-atom interactions NBONDS: found 9933 intra-atom interactions NBONDS: found 9954 intra-atom interactions NBONDS: found 9951 intra-atom interactions NBONDS: found 9978 intra-atom interactions NBONDS: found 9946 intra-atom interactions NBONDS: found 9910 intra-atom interactions NBONDS: found 9886 intra-atom interactions NBONDS: found 9858 intra-atom interactions NBONDS: found 9861 intra-atom interactions NBONDS: found 9864 intra-atom interactions NBONDS: found 9902 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=10048.901 E(kin)=5225.167 temperature=2589.290 | | Etotal =4823.734 grad(E)=155.008 E(BOND)=1265.042 E(ANGL)=2019.527 | | E(DIHE)=0.000 E(IMPR)=451.463 E(VDW )=115.053 E(CDIH)=88.627 | | E(NOE )=844.954 E(PLAN)=39.067 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01541 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 9899 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=10061.576 E(kin)=5225.167 temperature=2589.290 | | Etotal =4836.408 grad(E)=155.010 E(BOND)=1265.042 E(ANGL)=2019.527 | | E(DIHE)=0.000 E(IMPR)=451.463 E(VDW )=127.727 E(CDIH)=88.627 | | E(NOE )=844.954 E(PLAN)=39.067 | ------------------------------------------------------------------------------- NBONDS: found 9877 intra-atom interactions NBONDS: found 9820 intra-atom interactions NBONDS: found 9836 intra-atom interactions NBONDS: found 9839 intra-atom interactions NBONDS: found 9830 intra-atom interactions NBONDS: found 9836 intra-atom interactions NBONDS: found 9773 intra-atom interactions NBONDS: found 9758 intra-atom interactions NBONDS: found 9749 intra-atom interactions NBONDS: found 9737 intra-atom interactions NBONDS: found 9646 intra-atom interactions NBONDS: found 9604 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=9924.531 E(kin)=5162.787 temperature=2558.378 | | Etotal =4761.744 grad(E)=150.457 E(BOND)=1175.668 E(ANGL)=1940.995 | | E(DIHE)=0.000 E(IMPR)=562.712 E(VDW )=126.661 E(CDIH)=22.519 | | E(NOE )=892.145 E(PLAN)=41.044 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.02335 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 9614 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=9938.517 E(kin)=5162.787 temperature=2558.378 | | Etotal =4775.730 grad(E)=150.457 E(BOND)=1175.668 E(ANGL)=1940.995 | | E(DIHE)=0.000 E(IMPR)=562.712 E(VDW )=140.648 E(CDIH)=22.519 | | E(NOE )=892.145 E(PLAN)=41.044 | ------------------------------------------------------------------------------- NBONDS: found 9609 intra-atom interactions NBONDS: found 9640 intra-atom interactions NBONDS: found 9669 intra-atom interactions NBONDS: found 9728 intra-atom interactions NBONDS: found 9718 intra-atom interactions NBONDS: found 9733 intra-atom interactions NBONDS: found 9711 intra-atom interactions NBONDS: found 9687 intra-atom interactions NBONDS: found 9678 intra-atom interactions NBONDS: found 9659 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=9450.581 E(kin)=4976.709 temperature=2466.168 | | Etotal =4473.873 grad(E)=152.076 E(BOND)=1158.862 E(ANGL)=1773.260 | | E(DIHE)=0.000 E(IMPR)=540.391 E(VDW )=135.518 E(CDIH)=26.930 | | E(NOE )=788.424 E(PLAN)=50.487 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00660 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 9667 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=9465.462 E(kin)=4976.709 temperature=2466.168 | | Etotal =4488.754 grad(E)=152.076 E(BOND)=1158.862 E(ANGL)=1773.260 | | E(DIHE)=0.000 E(IMPR)=540.391 E(VDW )=150.398 E(CDIH)=26.930 | | E(NOE )=788.424 E(PLAN)=50.487 | ------------------------------------------------------------------------------- NBONDS: found 9624 intra-atom interactions NBONDS: found 9592 intra-atom interactions NBONDS: found 9544 intra-atom interactions NBONDS: found 9506 intra-atom interactions NBONDS: found 9489 intra-atom interactions NBONDS: found 9477 intra-atom interactions NBONDS: found 9446 intra-atom interactions NBONDS: found 9442 intra-atom interactions NBONDS: found 9421 intra-atom interactions NBONDS: found 9370 intra-atom interactions NBONDS: found 9331 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=9190.545 E(kin)=5001.560 temperature=2478.483 | | Etotal =4188.985 grad(E)=146.180 E(BOND)=1177.582 E(ANGL)=1588.750 | | E(DIHE)=0.000 E(IMPR)=469.705 E(VDW )=141.157 E(CDIH)=41.135 | | E(NOE )=729.813 E(PLAN)=40.843 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.03270 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 9312 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=9206.186 E(kin)=5001.560 temperature=2478.483 | | Etotal =4204.625 grad(E)=146.181 E(BOND)=1177.582 E(ANGL)=1588.750 | | E(DIHE)=0.000 E(IMPR)=469.705 E(VDW )=156.798 E(CDIH)=41.135 | | E(NOE )=729.813 E(PLAN)=40.843 | ------------------------------------------------------------------------------- NBONDS: found 9248 intra-atom interactions NBONDS: found 9239 intra-atom interactions NBONDS: found 9228 intra-atom interactions NBONDS: found 9277 intra-atom interactions NBONDS: found 9266 intra-atom interactions NBONDS: found 9312 intra-atom interactions NBONDS: found 9281 intra-atom interactions NBONDS: found 9254 intra-atom interactions NBONDS: found 9264 intra-atom interactions NBONDS: found 9301 intra-atom interactions NBONDS: found 9269 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=9018.508 E(kin)=4679.599 temperature=2318.938 | | Etotal =4338.909 grad(E)=149.191 E(BOND)=1142.736 E(ANGL)=1754.517 | | E(DIHE)=0.000 E(IMPR)=506.998 E(VDW )=164.819 E(CDIH)=35.814 | | E(NOE )=710.643 E(PLAN)=23.381 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.986782 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 9254 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=9036.893 E(kin)=4679.599 temperature=2318.938 | | Etotal =4357.294 grad(E)=149.191 E(BOND)=1142.736 E(ANGL)=1754.517 | | E(DIHE)=0.000 E(IMPR)=506.998 E(VDW )=183.204 E(CDIH)=35.814 | | E(NOE )=710.643 E(PLAN)=23.381 | ------------------------------------------------------------------------------- NBONDS: found 9257 intra-atom interactions NBONDS: found 9176 intra-atom interactions NBONDS: found 9184 intra-atom interactions NBONDS: found 9235 intra-atom interactions NBONDS: found 9186 intra-atom interactions NBONDS: found 9171 intra-atom interactions NBONDS: found 9158 intra-atom interactions NBONDS: found 9166 intra-atom interactions NBONDS: found 9224 intra-atom interactions NBONDS: found 9230 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=8996.779 E(kin)=4609.048 temperature=2283.977 | | Etotal =4387.731 grad(E)=150.691 E(BOND)=1189.465 E(ANGL)=1834.366 | | E(DIHE)=0.000 E(IMPR)=516.322 E(VDW )=145.925 E(CDIH)=44.270 | | E(NOE )=624.490 E(PLAN)=32.894 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.993033 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 9253 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=9012.641 E(kin)=4609.048 temperature=2283.977 | | Etotal =4403.593 grad(E)=150.693 E(BOND)=1189.465 E(ANGL)=1834.366 | | E(DIHE)=0.000 E(IMPR)=516.322 E(VDW )=161.787 E(CDIH)=44.270 | | E(NOE )=624.490 E(PLAN)=32.894 | ------------------------------------------------------------------------------- NBONDS: found 9270 intra-atom interactions NBONDS: found 9254 intra-atom interactions NBONDS: found 9283 intra-atom interactions NBONDS: found 9295 intra-atom interactions NBONDS: found 9260 intra-atom interactions NBONDS: found 9202 intra-atom interactions NBONDS: found 9141 intra-atom interactions NBONDS: found 9118 intra-atom interactions NBONDS: found 9131 intra-atom interactions NBONDS: found 9124 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=8594.382 E(kin)=4560.649 temperature=2259.993 | | Etotal =4033.733 grad(E)=140.885 E(BOND)=1131.977 E(ANGL)=1649.665 | | E(DIHE)=0.000 E(IMPR)=506.738 E(VDW )=171.029 E(CDIH)=40.813 | | E(NOE )=502.468 E(PLAN)=31.045 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00444 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 9064 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=8613.244 E(kin)=4560.649 temperature=2259.993 | | Etotal =4052.594 grad(E)=140.886 E(BOND)=1131.977 E(ANGL)=1649.665 | | E(DIHE)=0.000 E(IMPR)=506.738 E(VDW )=189.890 E(CDIH)=40.813 | | E(NOE )=502.468 E(PLAN)=31.045 | ------------------------------------------------------------------------------- NBONDS: found 9000 intra-atom interactions NBONDS: found 8959 intra-atom interactions NBONDS: found 8996 intra-atom interactions NBONDS: found 9029 intra-atom interactions NBONDS: found 8985 intra-atom interactions NBONDS: found 8971 intra-atom interactions NBONDS: found 8981 intra-atom interactions NBONDS: found 9010 intra-atom interactions NBONDS: found 9014 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=8209.492 E(kin)=4614.184 temperature=2286.522 | | Etotal =3595.308 grad(E)=138.938 E(BOND)=1047.011 E(ANGL)=1456.210 | | E(DIHE)=0.000 E(IMPR)=408.100 E(VDW )=182.647 E(CDIH)=31.647 | | E(NOE )=436.636 E(PLAN)=33.056 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.03933 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 9030 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=8229.587 E(kin)=4614.184 temperature=2286.522 | | Etotal =3615.403 grad(E)=138.938 E(BOND)=1047.011 E(ANGL)=1456.210 | | E(DIHE)=0.000 E(IMPR)=408.100 E(VDW )=202.742 E(CDIH)=31.647 | | E(NOE )=436.636 E(PLAN)=33.056 | ------------------------------------------------------------------------------- NBONDS: found 9085 intra-atom interactions NBONDS: found 9141 intra-atom interactions NBONDS: found 9206 intra-atom interactions NBONDS: found 9288 intra-atom interactions NBONDS: found 9229 intra-atom interactions NBONDS: found 9281 intra-atom interactions NBONDS: found 9322 intra-atom interactions NBONDS: found 9306 intra-atom interactions NBONDS: found 9301 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=8388.856 E(kin)=4331.787 temperature=2146.582 | | Etotal =4057.069 grad(E)=143.669 E(BOND)=1151.707 E(ANGL)=1615.480 | | E(DIHE)=0.000 E(IMPR)=489.012 E(VDW )=221.248 E(CDIH)=35.027 | | E(NOE )=511.069 E(PLAN)=33.527 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.998410 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 9298 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=8413.347 E(kin)=4331.787 temperature=2146.582 | | Etotal =4081.560 grad(E)=143.669 E(BOND)=1151.707 E(ANGL)=1615.480 | | E(DIHE)=0.000 E(IMPR)=489.012 E(VDW )=245.738 E(CDIH)=35.027 | | E(NOE )=511.069 E(PLAN)=33.527 | ------------------------------------------------------------------------------- NBONDS: found 9329 intra-atom interactions NBONDS: found 9379 intra-atom interactions NBONDS: found 9436 intra-atom interactions NBONDS: found 9486 intra-atom interactions NBONDS: found 9478 intra-atom interactions NBONDS: found 9534 intra-atom interactions NBONDS: found 9548 intra-atom interactions NBONDS: found 9592 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=8291.630 E(kin)=4190.445 temperature=2076.542 | | Etotal =4101.185 grad(E)=145.612 E(BOND)=1104.388 E(ANGL)=1715.580 | | E(DIHE)=0.000 E(IMPR)=384.289 E(VDW )=319.399 E(CDIH)=32.991 | | E(NOE )=513.296 E(PLAN)=31.242 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.988829 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 9613 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=8327.534 E(kin)=4190.445 temperature=2076.542 | | Etotal =4137.089 grad(E)=145.611 E(BOND)=1104.388 E(ANGL)=1715.580 | | E(DIHE)=0.000 E(IMPR)=384.289 E(VDW )=355.304 E(CDIH)=32.991 | | E(NOE )=513.296 E(PLAN)=31.242 | ------------------------------------------------------------------------------- NBONDS: found 9636 intra-atom interactions NBONDS: found 9623 intra-atom interactions NBONDS: found 9634 intra-atom interactions NBONDS: found 9624 intra-atom interactions NBONDS: found 9624 intra-atom interactions NBONDS: found 9568 intra-atom interactions NBONDS: found 9518 intra-atom interactions NBONDS: found 9430 intra-atom interactions NBONDS: found 9413 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=8322.180 E(kin)=4075.008 temperature=2019.337 | | Etotal =4247.172 grad(E)=142.791 E(BOND)=1168.109 E(ANGL)=1624.487 | | E(DIHE)=0.000 E(IMPR)=423.351 E(VDW )=358.078 E(CDIH)=49.367 | | E(NOE )=573.710 E(PLAN)=50.071 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.985043 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 9373 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=8362.330 E(kin)=4075.008 temperature=2019.337 | | Etotal =4287.322 grad(E)=142.795 E(BOND)=1168.109 E(ANGL)=1624.487 | | E(DIHE)=0.000 E(IMPR)=423.351 E(VDW )=398.228 E(CDIH)=49.367 | | E(NOE )=573.710 E(PLAN)=50.071 | ------------------------------------------------------------------------------- NBONDS: found 9347 intra-atom interactions NBONDS: found 9293 intra-atom interactions NBONDS: found 9270 intra-atom interactions NBONDS: found 9221 intra-atom interactions NBONDS: found 9167 intra-atom interactions NBONDS: found 9075 intra-atom interactions NBONDS: found 9019 intra-atom interactions NBONDS: found 9052 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=8185.091 E(kin)=4035.114 temperature=1999.568 | | Etotal =4149.977 grad(E)=150.542 E(BOND)=1141.732 E(ANGL)=1737.017 | | E(DIHE)=0.000 E(IMPR)=404.342 E(VDW )=333.474 E(CDIH)=44.471 | | E(NOE )=460.882 E(PLAN)=28.059 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.999784 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 9063 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=8222.433 E(kin)=4035.114 temperature=1999.568 | | Etotal =4187.319 grad(E)=150.541 E(BOND)=1141.732 E(ANGL)=1737.017 | | E(DIHE)=0.000 E(IMPR)=404.342 E(VDW )=370.816 E(CDIH)=44.471 | | E(NOE )=460.882 E(PLAN)=28.059 | ------------------------------------------------------------------------------- NBONDS: found 9028 intra-atom interactions NBONDS: found 9013 intra-atom interactions NBONDS: found 9018 intra-atom interactions NBONDS: found 9046 intra-atom interactions NBONDS: found 9032 intra-atom interactions NBONDS: found 9007 intra-atom interactions NBONDS: found 9058 intra-atom interactions NBONDS: found 9084 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=7939.987 E(kin)=3784.977 temperature=1875.615 | | Etotal =4155.010 grad(E)=144.210 E(BOND)=1002.300 E(ANGL)=1779.454 | | E(DIHE)=0.000 E(IMPR)=510.329 E(VDW )=331.461 E(CDIH)=51.073 | | E(NOE )=445.915 E(PLAN)=34.479 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.961854 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 9127 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=7976.638 E(kin)=3784.977 temperature=1875.615 | | Etotal =4191.661 grad(E)=144.211 E(BOND)=1002.300 E(ANGL)=1779.454 | | E(DIHE)=0.000 E(IMPR)=510.329 E(VDW )=368.112 E(CDIH)=51.073 | | E(NOE )=445.915 E(PLAN)=34.479 | ------------------------------------------------------------------------------- NBONDS: found 9075 intra-atom interactions NBONDS: found 9026 intra-atom interactions NBONDS: found 9009 intra-atom interactions NBONDS: found 9010 intra-atom interactions NBONDS: found 8940 intra-atom interactions NBONDS: found 8907 intra-atom interactions NBONDS: found 8935 intra-atom interactions NBONDS: found 8942 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=7945.194 E(kin)=3951.913 temperature=1958.339 | | Etotal =3993.282 grad(E)=146.291 E(BOND)=1092.641 E(ANGL)=1561.065 | | E(DIHE)=0.000 E(IMPR)=418.993 E(VDW )=342.143 E(CDIH)=106.161 | | E(NOE )=430.103 E(PLAN)=42.176 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.03070 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 8912 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=7982.783 E(kin)=3951.913 temperature=1958.339 | | Etotal =4030.871 grad(E)=146.289 E(BOND)=1092.641 E(ANGL)=1561.065 | | E(DIHE)=0.000 E(IMPR)=418.993 E(VDW )=379.732 E(CDIH)=106.161 | | E(NOE )=430.103 E(PLAN)=42.176 | ------------------------------------------------------------------------------- NBONDS: found 8832 intra-atom interactions NBONDS: found 8827 intra-atom interactions NBONDS: found 8858 intra-atom interactions NBONDS: found 8867 intra-atom interactions NBONDS: found 8841 intra-atom interactions NBONDS: found 8877 intra-atom interactions NBONDS: found 8883 intra-atom interactions NBONDS: found 8843 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=7545.850 E(kin)=3795.520 temperature=1880.839 | | Etotal =3750.331 grad(E)=143.712 E(BOND)=1064.802 E(ANGL)=1487.986 | | E(DIHE)=0.000 E(IMPR)=444.427 E(VDW )=308.075 E(CDIH)=22.757 | | E(NOE )=388.571 E(PLAN)=33.712 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01667 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 8854 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=7579.453 E(kin)=3795.520 temperature=1880.839 | | Etotal =3783.933 grad(E)=143.713 E(BOND)=1064.802 E(ANGL)=1487.986 | | E(DIHE)=0.000 E(IMPR)=444.427 E(VDW )=341.677 E(CDIH)=22.757 | | E(NOE )=388.571 E(PLAN)=33.712 | ------------------------------------------------------------------------------- NBONDS: found 8805 intra-atom interactions NBONDS: found 8778 intra-atom interactions NBONDS: found 8815 intra-atom interactions NBONDS: found 8775 intra-atom interactions NBONDS: found 8724 intra-atom interactions NBONDS: found 8672 intra-atom interactions NBONDS: found 8650 intra-atom interactions NBONDS: found 8634 intra-atom interactions NBONDS: found 8593 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=7155.426 E(kin)=3543.045 temperature=1755.727 | | Etotal =3612.381 grad(E)=141.574 E(BOND)=1090.704 E(ANGL)=1534.810 | | E(DIHE)=0.000 E(IMPR)=369.691 E(VDW )=235.726 E(CDIH)=4.950 | | E(NOE )=347.974 E(PLAN)=28.526 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.975404 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 8606 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=7180.309 E(kin)=3543.045 temperature=1755.727 | | Etotal =3637.264 grad(E)=141.578 E(BOND)=1090.704 E(ANGL)=1534.810 | | E(DIHE)=0.000 E(IMPR)=369.691 E(VDW )=260.609 E(CDIH)=4.950 | | E(NOE )=347.974 E(PLAN)=28.526 | ------------------------------------------------------------------------------- NBONDS: found 8594 intra-atom interactions NBONDS: found 8593 intra-atom interactions NBONDS: found 8553 intra-atom interactions NBONDS: found 8534 intra-atom interactions NBONDS: found 8481 intra-atom interactions NBONDS: found 8421 intra-atom interactions NBONDS: found 8391 intra-atom interactions NBONDS: found 8408 intra-atom interactions NBONDS: found 8328 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=6797.482 E(kin)=3613.425 temperature=1790.604 | | Etotal =3184.056 grad(E)=129.331 E(BOND)=925.842 E(ANGL)=1316.660 | | E(DIHE)=0.000 E(IMPR)=350.214 E(VDW )=174.422 E(CDIH)=45.952 | | E(NOE )=348.288 E(PLAN)=22.679 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.02320 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 8283 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=6815.196 E(kin)=3613.425 temperature=1790.604 | | Etotal =3201.770 grad(E)=129.331 E(BOND)=925.842 E(ANGL)=1316.660 | | E(DIHE)=0.000 E(IMPR)=350.214 E(VDW )=192.136 E(CDIH)=45.952 | | E(NOE )=348.288 E(PLAN)=22.679 | ------------------------------------------------------------------------------- NBONDS: found 8245 intra-atom interactions NBONDS: found 8208 intra-atom interactions NBONDS: found 8178 intra-atom interactions NBONDS: found 8146 intra-atom interactions NBONDS: found 8106 intra-atom interactions NBONDS: found 8082 intra-atom interactions NBONDS: found 8051 intra-atom interactions NBONDS: found 8002 intra-atom interactions NBONDS: found 7996 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=6548.452 E(kin)=3357.811 temperature=1663.936 | | Etotal =3190.641 grad(E)=134.562 E(BOND)=934.284 E(ANGL)=1395.373 | | E(DIHE)=0.000 E(IMPR)=392.662 E(VDW )=130.609 E(CDIH)=9.645 | | E(NOE )=308.771 E(PLAN)=19.298 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.978786 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 8004 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=6561.050 E(kin)=3357.811 temperature=1663.936 | | Etotal =3203.239 grad(E)=134.564 E(BOND)=934.284 E(ANGL)=1395.373 | | E(DIHE)=0.000 E(IMPR)=392.662 E(VDW )=143.207 E(CDIH)=9.645 | | E(NOE )=308.771 E(PLAN)=19.298 | ------------------------------------------------------------------------------- NBONDS: found 8016 intra-atom interactions NBONDS: found 7977 intra-atom interactions NBONDS: found 7974 intra-atom interactions NBONDS: found 7973 intra-atom interactions NBONDS: found 7964 intra-atom interactions NBONDS: found 7933 intra-atom interactions NBONDS: found 7912 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=6502.489 E(kin)=3271.273 temperature=1621.053 | | Etotal =3231.217 grad(E)=131.407 E(BOND)=895.781 E(ANGL)=1434.483 | | E(DIHE)=0.000 E(IMPR)=323.326 E(VDW )=174.707 E(CDIH)=15.939 | | E(NOE )=365.138 E(PLAN)=21.842 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.982456 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7894 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=6519.812 E(kin)=3271.273 temperature=1621.053 | | Etotal =3248.539 grad(E)=131.413 E(BOND)=895.781 E(ANGL)=1434.483 | | E(DIHE)=0.000 E(IMPR)=323.326 E(VDW )=192.029 E(CDIH)=15.939 | | E(NOE )=365.138 E(PLAN)=21.842 | ------------------------------------------------------------------------------- NBONDS: found 7870 intra-atom interactions NBONDS: found 7877 intra-atom interactions NBONDS: found 7883 intra-atom interactions NBONDS: found 7868 intra-atom interactions NBONDS: found 7884 intra-atom interactions NBONDS: found 7830 intra-atom interactions NBONDS: found 7791 intra-atom interactions NBONDS: found 7781 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=6306.078 E(kin)=3317.984 temperature=1644.200 | | Etotal =2988.094 grad(E)=131.158 E(BOND)=918.812 E(ANGL)=1255.067 | | E(DIHE)=0.000 E(IMPR)=311.780 E(VDW )=115.544 E(CDIH)=6.459 | | E(NOE )=349.909 E(PLAN)=30.525 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.02763 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7770 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=6316.900 E(kin)=3317.984 temperature=1644.200 | | Etotal =2998.916 grad(E)=131.161 E(BOND)=918.812 E(ANGL)=1255.067 | | E(DIHE)=0.000 E(IMPR)=311.780 E(VDW )=126.365 E(CDIH)=6.459 | | E(NOE )=349.909 E(PLAN)=30.525 | ------------------------------------------------------------------------------- NBONDS: found 7739 intra-atom interactions NBONDS: found 7727 intra-atom interactions NBONDS: found 7659 intra-atom interactions NBONDS: found 7640 intra-atom interactions NBONDS: found 7644 intra-atom interactions NBONDS: found 7649 intra-atom interactions NBONDS: found 7648 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=6097.250 E(kin)=3080.182 temperature=1526.359 | | Etotal =3017.068 grad(E)=130.826 E(BOND)=930.360 E(ANGL)=1316.193 | | E(DIHE)=0.000 E(IMPR)=315.428 E(VDW )=144.608 E(CDIH)=28.516 | | E(NOE )=252.567 E(PLAN)=29.396 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.984748 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7631 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=6111.278 E(kin)=3080.182 temperature=1526.359 | | Etotal =3031.097 grad(E)=130.823 E(BOND)=930.360 E(ANGL)=1316.193 | | E(DIHE)=0.000 E(IMPR)=315.428 E(VDW )=158.636 E(CDIH)=28.516 | | E(NOE )=252.567 E(PLAN)=29.396 | ------------------------------------------------------------------------------- NBONDS: found 7605 intra-atom interactions NBONDS: found 7580 intra-atom interactions NBONDS: found 7550 intra-atom interactions NBONDS: found 7576 intra-atom interactions NBONDS: found 7587 intra-atom interactions NBONDS: found 7542 intra-atom interactions NBONDS: found 7494 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=6079.748 E(kin)=3026.904 temperature=1499.958 | | Etotal =3052.844 grad(E)=129.595 E(BOND)=847.848 E(ANGL)=1308.601 | | E(DIHE)=0.000 E(IMPR)=320.643 E(VDW )=154.283 E(CDIH)=9.039 | | E(NOE )=392.642 E(PLAN)=19.788 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.999972 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7510 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=6094.502 E(kin)=3026.904 temperature=1499.958 | | Etotal =3067.598 grad(E)=129.601 E(BOND)=847.848 E(ANGL)=1308.601 | | E(DIHE)=0.000 E(IMPR)=320.643 E(VDW )=169.037 E(CDIH)=9.039 | | E(NOE )=392.642 E(PLAN)=19.788 | ------------------------------------------------------------------------------- NBONDS: found 7496 intra-atom interactions NBONDS: found 7473 intra-atom interactions NBONDS: found 7461 intra-atom interactions NBONDS: found 7414 intra-atom interactions NBONDS: found 7475 intra-atom interactions NBONDS: found 7424 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=5772.781 E(kin)=2878.775 temperature=1426.554 | | Etotal =2894.006 grad(E)=129.280 E(BOND)=869.898 E(ANGL)=1194.828 | | E(DIHE)=0.000 E(IMPR)=347.341 E(VDW )=83.814 E(CDIH)=15.937 | | E(NOE )=356.783 E(PLAN)=25.404 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.983830 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7431 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=5779.653 E(kin)=2878.775 temperature=1426.554 | | Etotal =2900.878 grad(E)=129.286 E(BOND)=869.898 E(ANGL)=1194.828 | | E(DIHE)=0.000 E(IMPR)=347.341 E(VDW )=90.687 E(CDIH)=15.937 | | E(NOE )=356.783 E(PLAN)=25.404 | ------------------------------------------------------------------------------- NBONDS: found 7433 intra-atom interactions NBONDS: found 7423 intra-atom interactions NBONDS: found 7453 intra-atom interactions NBONDS: found 7488 intra-atom interactions NBONDS: found 7453 intra-atom interactions NBONDS: found 7420 intra-atom interactions NBONDS: found 7410 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=5474.897 E(kin)=2871.818 temperature=1423.107 | | Etotal =2603.079 grad(E)=124.093 E(BOND)=722.237 E(ANGL)=1138.260 | | E(DIHE)=0.000 E(IMPR)=328.098 E(VDW )=92.839 E(CDIH)=12.665 | | E(NOE )=283.322 E(PLAN)=25.659 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01650 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7446 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=5482.738 E(kin)=2871.818 temperature=1423.107 | | Etotal =2610.920 grad(E)=124.092 E(BOND)=722.237 E(ANGL)=1138.260 | | E(DIHE)=0.000 E(IMPR)=328.098 E(VDW )=100.680 E(CDIH)=12.665 | | E(NOE )=283.322 E(PLAN)=25.659 | ------------------------------------------------------------------------------- NBONDS: found 7421 intra-atom interactions NBONDS: found 7394 intra-atom interactions NBONDS: found 7396 intra-atom interactions NBONDS: found 7400 intra-atom interactions NBONDS: found 7371 intra-atom interactions NBONDS: found 7361 intra-atom interactions NBONDS: found 7360 intra-atom interactions NBONDS: found 7394 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=5296.653 E(kin)=2638.778 temperature=1307.625 | | Etotal =2657.876 grad(E)=122.341 E(BOND)=743.685 E(ANGL)=1196.409 | | E(DIHE)=0.000 E(IMPR)=333.009 E(VDW )=112.184 E(CDIH)=2.275 | | E(NOE )=243.619 E(PLAN)=26.692 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.968611 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7397 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=5306.363 E(kin)=2638.778 temperature=1307.625 | | Etotal =2667.585 grad(E)=122.346 E(BOND)=743.685 E(ANGL)=1196.409 | | E(DIHE)=0.000 E(IMPR)=333.009 E(VDW )=121.894 E(CDIH)=2.275 | | E(NOE )=243.619 E(PLAN)=26.692 | ------------------------------------------------------------------------------- NBONDS: found 7403 intra-atom interactions NBONDS: found 7411 intra-atom interactions NBONDS: found 7424 intra-atom interactions NBONDS: found 7441 intra-atom interactions NBONDS: found 7436 intra-atom interactions NBONDS: found 7428 intra-atom interactions NBONDS: found 7456 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=5144.689 E(kin)=2676.732 temperature=1326.433 | | Etotal =2467.957 grad(E)=120.417 E(BOND)=736.209 E(ANGL)=1109.962 | | E(DIHE)=0.000 E(IMPR)=253.258 E(VDW )=146.278 E(CDIH)=16.821 | | E(NOE )=190.126 E(PLAN)=15.303 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.02033 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7471 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=5157.648 E(kin)=2676.732 temperature=1326.433 | | Etotal =2480.916 grad(E)=120.415 E(BOND)=736.209 E(ANGL)=1109.962 | | E(DIHE)=0.000 E(IMPR)=253.258 E(VDW )=159.237 E(CDIH)=16.821 | | E(NOE )=190.126 E(PLAN)=15.303 | ------------------------------------------------------------------------------- NBONDS: found 7507 intra-atom interactions NBONDS: found 7460 intra-atom interactions NBONDS: found 7471 intra-atom interactions NBONDS: found 7462 intra-atom interactions NBONDS: found 7445 intra-atom interactions NBONDS: found 7433 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=4991.555 E(kin)=2505.106 temperature=1241.385 | | Etotal =2486.449 grad(E)=119.632 E(BOND)=717.292 E(ANGL)=1067.519 | | E(DIHE)=0.000 E(IMPR)=286.290 E(VDW )=127.426 E(CDIH)=6.879 | | E(NOE )=257.726 E(PLAN)=23.318 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.993108 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7437 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=5002.533 E(kin)=2505.106 temperature=1241.385 | | Etotal =2497.426 grad(E)=119.636 E(BOND)=717.292 E(ANGL)=1067.519 | | E(DIHE)=0.000 E(IMPR)=286.290 E(VDW )=138.404 E(CDIH)=6.879 | | E(NOE )=257.726 E(PLAN)=23.318 | ------------------------------------------------------------------------------- NBONDS: found 7398 intra-atom interactions NBONDS: found 7461 intra-atom interactions NBONDS: found 7525 intra-atom interactions NBONDS: found 7519 intra-atom interactions NBONDS: found 7496 intra-atom interactions NBONDS: found 7492 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=4875.083 E(kin)=2463.588 temperature=1220.811 | | Etotal =2411.495 grad(E)=117.058 E(BOND)=717.200 E(ANGL)=1043.212 | | E(DIHE)=0.000 E(IMPR)=268.611 E(VDW )=115.490 E(CDIH)=7.343 | | E(NOE )=237.234 E(PLAN)=22.405 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01734 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7528 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=4884.538 E(kin)=2463.588 temperature=1220.811 | | Etotal =2420.950 grad(E)=117.056 E(BOND)=717.200 E(ANGL)=1043.212 | | E(DIHE)=0.000 E(IMPR)=268.611 E(VDW )=124.945 E(CDIH)=7.343 | | E(NOE )=237.234 E(PLAN)=22.405 | ------------------------------------------------------------------------------- NBONDS: found 7527 intra-atom interactions NBONDS: found 7524 intra-atom interactions NBONDS: found 7509 intra-atom interactions NBONDS: found 7450 intra-atom interactions NBONDS: found 7399 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=4683.111 E(kin)=2182.374 temperature=1081.458 | | Etotal =2500.737 grad(E)=118.726 E(BOND)=752.342 E(ANGL)=1123.330 | | E(DIHE)=0.000 E(IMPR)=250.290 E(VDW )=85.087 E(CDIH)=13.446 | | E(NOE )=251.652 E(PLAN)=24.591 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.940398 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7418 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=4689.513 E(kin)=2182.374 temperature=1081.458 | | Etotal =2507.139 grad(E)=118.726 E(BOND)=752.342 E(ANGL)=1123.330 | | E(DIHE)=0.000 E(IMPR)=250.290 E(VDW )=91.489 E(CDIH)=13.446 | | E(NOE )=251.652 E(PLAN)=24.591 | ------------------------------------------------------------------------------- NBONDS: found 7387 intra-atom interactions NBONDS: found 7385 intra-atom interactions NBONDS: found 7406 intra-atom interactions NBONDS: found 7404 intra-atom interactions NBONDS: found 7355 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=4559.770 E(kin)=2211.965 temperature=1096.121 | | Etotal =2347.806 grad(E)=112.408 E(BOND)=688.003 E(ANGL)=1007.950 | | E(DIHE)=0.000 E(IMPR)=266.246 E(VDW )=93.563 E(CDIH)=16.953 | | E(NOE )=238.258 E(PLAN)=36.834 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.996474 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7365 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=4566.787 E(kin)=2211.965 temperature=1096.121 | | Etotal =2354.823 grad(E)=112.420 E(BOND)=688.003 E(ANGL)=1007.950 | | E(DIHE)=0.000 E(IMPR)=266.246 E(VDW )=100.580 E(CDIH)=16.953 | | E(NOE )=238.258 E(PLAN)=36.834 | ------------------------------------------------------------------------------- NBONDS: found 7385 intra-atom interactions NBONDS: found 7345 intra-atom interactions NBONDS: found 7362 intra-atom interactions NBONDS: found 7390 intra-atom interactions NBONDS: found 7367 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=4287.992 E(kin)=2173.369 temperature=1076.996 | | Etotal =2114.623 grad(E)=107.450 E(BOND)=595.759 E(ANGL)=933.763 | | E(DIHE)=0.000 E(IMPR)=272.256 E(VDW )=80.683 E(CDIH)=12.133 | | E(NOE )=194.264 E(PLAN)=25.765 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.02571 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7358 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=4293.825 E(kin)=2173.369 temperature=1076.996 | | Etotal =2120.456 grad(E)=107.453 E(BOND)=595.759 E(ANGL)=933.763 | | E(DIHE)=0.000 E(IMPR)=272.256 E(VDW )=86.516 E(CDIH)=12.133 | | E(NOE )=194.264 E(PLAN)=25.765 | ------------------------------------------------------------------------------- NBONDS: found 7332 intra-atom interactions NBONDS: found 7374 intra-atom interactions NBONDS: found 7359 intra-atom interactions NBONDS: found 7351 intra-atom interactions NBONDS: found 7350 intra-atom interactions NBONDS: found 7301 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=4105.709 E(kin)=2010.398 temperature=996.236 | | Etotal =2095.311 grad(E)=109.664 E(BOND)=612.827 E(ANGL)=930.914 | | E(DIHE)=0.000 E(IMPR)=247.442 E(VDW )=90.262 E(CDIH)=10.172 | | E(NOE )=176.018 E(PLAN)=27.675 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.996236 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7299 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=4112.297 E(kin)=2010.398 temperature=996.236 | | Etotal =2101.899 grad(E)=109.667 E(BOND)=612.827 E(ANGL)=930.914 | | E(DIHE)=0.000 E(IMPR)=247.442 E(VDW )=96.851 E(CDIH)=10.172 | | E(NOE )=176.018 E(PLAN)=27.675 | ------------------------------------------------------------------------------- NBONDS: found 7248 intra-atom interactions NBONDS: found 7290 intra-atom interactions NBONDS: found 7250 intra-atom interactions NBONDS: found 7332 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=3972.678 E(kin)=1904.109 temperature=943.566 | | Etotal =2068.569 grad(E)=105.856 E(BOND)=607.882 E(ANGL)=869.655 | | E(DIHE)=0.000 E(IMPR)=250.765 E(VDW )=101.796 E(CDIH)=9.117 | | E(NOE )=206.269 E(PLAN)=23.086 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.993227 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7350 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=3980.012 E(kin)=1904.109 temperature=943.566 | | Etotal =2075.903 grad(E)=105.863 E(BOND)=607.882 E(ANGL)=869.655 | | E(DIHE)=0.000 E(IMPR)=250.765 E(VDW )=109.130 E(CDIH)=9.117 | | E(NOE )=206.269 E(PLAN)=23.086 | ------------------------------------------------------------------------------- NBONDS: found 7373 intra-atom interactions NBONDS: found 7367 intra-atom interactions NBONDS: found 7347 intra-atom interactions NBONDS: found 7348 intra-atom interactions NBONDS: found 7364 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=3740.036 E(kin)=1806.418 temperature=895.156 | | Etotal =1933.619 grad(E)=104.286 E(BOND)=579.852 E(ANGL)=843.914 | | E(DIHE)=0.000 E(IMPR)=216.850 E(VDW )=94.701 E(CDIH)=13.418 | | E(NOE )=163.575 E(PLAN)=21.308 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.994617 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7355 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=3746.774 E(kin)=1806.418 temperature=895.156 | | Etotal =1940.356 grad(E)=104.292 E(BOND)=579.852 E(ANGL)=843.914 | | E(DIHE)=0.000 E(IMPR)=216.850 E(VDW )=101.438 E(CDIH)=13.418 | | E(NOE )=163.575 E(PLAN)=21.308 | ------------------------------------------------------------------------------- NBONDS: found 7322 intra-atom interactions NBONDS: found 7305 intra-atom interactions NBONDS: found 7324 intra-atom interactions NBONDS: found 7323 intra-atom interactions NBONDS: found 7350 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=3573.081 E(kin)=1712.096 temperature=848.415 | | Etotal =1860.985 grad(E)=99.761 E(BOND)=541.810 E(ANGL)=783.818 | | E(DIHE)=0.000 E(IMPR)=202.662 E(VDW )=111.402 E(CDIH)=7.158 | | E(NOE )=193.454 E(PLAN)=20.680 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.998136 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7337 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=3581.515 E(kin)=1712.096 temperature=848.415 | | Etotal =1869.420 grad(E)=99.761 E(BOND)=541.810 E(ANGL)=783.818 | | E(DIHE)=0.000 E(IMPR)=202.662 E(VDW )=119.836 E(CDIH)=7.158 | | E(NOE )=193.454 E(PLAN)=20.680 | ------------------------------------------------------------------------------- NBONDS: found 7325 intra-atom interactions NBONDS: found 7343 intra-atom interactions NBONDS: found 7369 intra-atom interactions NBONDS: found 7358 intra-atom interactions NBONDS: found 7357 intra-atom interactions NBONDS: found 7369 intra-atom interactions NBONDS: found 7363 intra-atom interactions NBONDS: found 7364 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=3305.940 E(kin)=1629.981 temperature=807.724 | | Etotal =1675.959 grad(E)=97.236 E(BOND)=477.372 E(ANGL)=742.964 | | E(DIHE)=0.000 E(IMPR)=172.647 E(VDW )=117.654 E(CDIH)=1.194 | | E(NOE )=139.967 E(PLAN)=24.160 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00966 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7360 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=3314.408 E(kin)=1629.981 temperature=807.724 | | Etotal =1684.427 grad(E)=97.240 E(BOND)=477.372 E(ANGL)=742.964 | | E(DIHE)=0.000 E(IMPR)=172.647 E(VDW )=126.122 E(CDIH)=1.194 | | E(NOE )=139.967 E(PLAN)=24.160 | ------------------------------------------------------------------------------- NBONDS: found 7334 intra-atom interactions NBONDS: found 7372 intra-atom interactions NBONDS: found 7396 intra-atom interactions NBONDS: found 7356 intra-atom interactions NBONDS: found 7365 intra-atom interactions NBONDS: found 7375 intra-atom interactions NBONDS: found 7330 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=3144.504 E(kin)=1529.793 temperature=758.076 | | Etotal =1614.712 grad(E)=96.659 E(BOND)=463.735 E(ANGL)=696.548 | | E(DIHE)=0.000 E(IMPR)=195.868 E(VDW )=108.469 E(CDIH)=3.566 | | E(NOE )=130.888 E(PLAN)=15.638 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01077 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7313 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=3152.411 E(kin)=1529.793 temperature=758.076 | | Etotal =1622.618 grad(E)=96.670 E(BOND)=463.735 E(ANGL)=696.548 | | E(DIHE)=0.000 E(IMPR)=195.868 E(VDW )=116.376 E(CDIH)=3.566 | | E(NOE )=130.888 E(PLAN)=15.638 | ------------------------------------------------------------------------------- NBONDS: found 7302 intra-atom interactions NBONDS: found 7304 intra-atom interactions NBONDS: found 7296 intra-atom interactions NBONDS: found 7274 intra-atom interactions NBONDS: found 7220 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=2936.291 E(kin)=1382.352 temperature=685.013 | | Etotal =1553.940 grad(E)=92.303 E(BOND)=454.541 E(ANGL)=661.739 | | E(DIHE)=0.000 E(IMPR)=188.342 E(VDW )=101.911 E(CDIH)=7.250 | | E(NOE )=124.652 E(PLAN)=15.504 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.978591 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7231 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=2943.710 E(kin)=1382.352 temperature=685.013 | | Etotal =1561.358 grad(E)=92.305 E(BOND)=454.541 E(ANGL)=661.739 | | E(DIHE)=0.000 E(IMPR)=188.342 E(VDW )=109.329 E(CDIH)=7.250 | | E(NOE )=124.652 E(PLAN)=15.504 | ------------------------------------------------------------------------------- NBONDS: found 7259 intra-atom interactions NBONDS: found 7287 intra-atom interactions NBONDS: found 7268 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=2809.627 E(kin)=1312.087 temperature=650.194 | | Etotal =1497.540 grad(E)=89.113 E(BOND)=416.664 E(ANGL)=631.488 | | E(DIHE)=0.000 E(IMPR)=173.126 E(VDW )=123.985 E(CDIH)=1.925 | | E(NOE )=133.295 E(PLAN)=17.057 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00030 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 48.0000 (real) X-PLOR> evaluate ($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 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7294 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=2819.171 E(kin)=1312.087 temperature=650.194 | | Etotal =1507.084 grad(E)=89.118 E(BOND)=416.664 E(ANGL)=631.488 | | E(DIHE)=0.000 E(IMPR)=173.126 E(VDW )=133.529 E(CDIH)=1.925 | | E(NOE )=133.295 E(PLAN)=17.057 | ------------------------------------------------------------------------------- NBONDS: found 7272 intra-atom interactions NBONDS: found 7252 intra-atom interactions NBONDS: found 7238 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=2570.199 E(kin)=1237.179 temperature=613.074 | | Etotal =1333.020 grad(E)=84.683 E(BOND)=346.927 E(ANGL)=587.878 | | E(DIHE)=0.000 E(IMPR)=153.225 E(VDW )=118.592 E(CDIH)=3.530 | | E(NOE )=105.173 E(PLAN)=17.695 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.02179 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7239 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=2579.302 E(kin)=1237.179 temperature=613.074 | | Etotal =1342.123 grad(E)=84.688 E(BOND)=346.927 E(ANGL)=587.878 | | E(DIHE)=0.000 E(IMPR)=153.225 E(VDW )=127.694 E(CDIH)=3.530 | | E(NOE )=105.173 E(PLAN)=17.695 | ------------------------------------------------------------------------------- NBONDS: found 7233 intra-atom interactions NBONDS: found 7278 intra-atom interactions NBONDS: found 7271 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=2385.853 E(kin)=1154.541 temperature=572.123 | | Etotal =1231.312 grad(E)=81.369 E(BOND)=345.713 E(ANGL)=509.492 | | E(DIHE)=0.000 E(IMPR)=127.475 E(VDW )=129.254 E(CDIH)=1.397 | | E(NOE )=105.058 E(PLAN)=12.924 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.04022 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7254 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=2395.237 E(kin)=1154.541 temperature=572.123 | | Etotal =1240.696 grad(E)=81.375 E(BOND)=345.713 E(ANGL)=509.492 | | E(DIHE)=0.000 E(IMPR)=127.475 E(VDW )=138.638 E(CDIH)=1.397 | | E(NOE )=105.058 E(PLAN)=12.924 | ------------------------------------------------------------------------------- NBONDS: found 7269 intra-atom interactions NBONDS: found 7214 intra-atom interactions NBONDS: found 7240 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=2181.705 E(kin)=966.962 temperature=479.170 | | Etotal =1214.742 grad(E)=79.754 E(BOND)=321.761 E(ANGL)=507.563 | | E(DIHE)=0.000 E(IMPR)=151.497 E(VDW )=122.611 E(CDIH)=0.746 | | E(NOE )=98.116 E(PLAN)=12.448 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.958341 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7228 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=2190.912 E(kin)=966.962 temperature=479.170 | | Etotal =1223.950 grad(E)=79.750 E(BOND)=321.761 E(ANGL)=507.563 | | E(DIHE)=0.000 E(IMPR)=151.497 E(VDW )=131.818 E(CDIH)=0.746 | | E(NOE )=98.116 E(PLAN)=12.448 | ------------------------------------------------------------------------------- NBONDS: found 7280 intra-atom interactions NBONDS: found 7296 intra-atom interactions NBONDS: found 7277 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=2006.934 E(kin)=933.216 temperature=462.447 | | Etotal =1073.719 grad(E)=72.268 E(BOND)=275.181 E(ANGL)=459.402 | | E(DIHE)=0.000 E(IMPR)=128.628 E(VDW )=135.939 E(CDIH)=2.427 | | E(NOE )=59.326 E(PLAN)=12.817 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.02766 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7278 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=2017.232 E(kin)=933.216 temperature=462.447 | | Etotal =1084.017 grad(E)=72.295 E(BOND)=275.181 E(ANGL)=459.402 | | E(DIHE)=0.000 E(IMPR)=128.628 E(VDW )=146.237 E(CDIH)=2.427 | | E(NOE )=59.326 E(PLAN)=12.817 | ------------------------------------------------------------------------------- NBONDS: found 7253 intra-atom interactions NBONDS: found 7263 intra-atom interactions NBONDS: found 7231 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=1817.104 E(kin)=802.117 temperature=397.483 | | Etotal =1014.987 grad(E)=71.948 E(BOND)=266.012 E(ANGL)=429.094 | | E(DIHE)=0.000 E(IMPR)=105.008 E(VDW )=130.153 E(CDIH)=1.825 | | E(NOE )=69.158 E(PLAN)=13.737 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.993706 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7237 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1826.760 E(kin)=802.117 temperature=397.483 | | Etotal =1024.643 grad(E)=71.960 E(BOND)=266.012 E(ANGL)=429.094 | | E(DIHE)=0.000 E(IMPR)=105.008 E(VDW )=139.810 E(CDIH)=1.825 | | E(NOE )=69.158 E(PLAN)=13.737 | ------------------------------------------------------------------------------- NBONDS: found 7221 intra-atom interactions NBONDS: found 7235 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=1635.486 E(kin)=738.241 temperature=365.829 | | Etotal =897.245 grad(E)=64.518 E(BOND)=226.293 E(ANGL)=356.410 | | E(DIHE)=0.000 E(IMPR)=98.141 E(VDW )=141.457 E(CDIH)=0.477 | | E(NOE )=61.232 E(PLAN)=13.236 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.04523 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7261 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1646.346 E(kin)=738.241 temperature=365.829 | | Etotal =908.105 grad(E)=64.522 E(BOND)=226.293 E(ANGL)=356.410 | | E(DIHE)=0.000 E(IMPR)=98.141 E(VDW )=152.317 E(CDIH)=0.477 | | E(NOE )=61.232 E(PLAN)=13.236 | ------------------------------------------------------------------------------- NBONDS: found 7225 intra-atom interactions NBONDS: found 7219 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=1470.759 E(kin)=609.653 temperature=302.109 | | Etotal =861.106 grad(E)=62.829 E(BOND)=205.114 E(ANGL)=347.667 | | E(DIHE)=0.000 E(IMPR)=87.342 E(VDW )=153.770 E(CDIH)=0.451 | | E(NOE )=55.361 E(PLAN)=11.403 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00703 (real) X-PLOR> if ($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 < $ncycle) loop cool NEXTCD: condition evaluated as false X-PLOR> X-PLOR> evaluate ($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 =340.205 grad(E)=9.327 E(BOND)=12.908 E(ANGL)=108.622 | | E(DIHE)=0.000 E(IMPR)=21.964 E(VDW )=141.245 E(CDIH)=0.359 | | E(NOE )=44.096 E(PLAN)=11.011 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =300.209 grad(E)=3.586 E(BOND)=7.419 E(ANGL)=90.176 | | E(DIHE)=0.000 E(IMPR)=14.749 E(VDW )=138.567 E(CDIH)=0.284 | | E(NOE )=38.509 E(PLAN)=10.504 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0000 ----------------------- | Etotal =286.323 grad(E)=3.555 E(BOND)=6.500 E(ANGL)=84.767 | | E(DIHE)=0.000 E(IMPR)=13.155 E(VDW )=133.733 E(CDIH)=0.347 | | E(NOE )=37.385 E(PLAN)=10.438 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0001 ----------------------- | Etotal =278.449 grad(E)=4.624 E(BOND)=5.767 E(ANGL)=82.868 | | E(DIHE)=0.000 E(IMPR)=12.872 E(VDW )=130.074 E(CDIH)=0.233 | | E(NOE )=36.571 E(PLAN)=10.063 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0000 ----------------------- | Etotal =273.483 grad(E)=2.138 E(BOND)=5.375 E(ANGL)=82.073 | | E(DIHE)=0.000 E(IMPR)=11.609 E(VDW )=129.064 E(CDIH)=0.296 | | E(NOE )=35.130 E(PLAN)=9.937 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0001 ----------------------- | Etotal =269.698 grad(E)=1.511 E(BOND)=5.362 E(ANGL)=80.897 | | E(DIHE)=0.000 E(IMPR)=11.400 E(VDW )=128.464 E(CDIH)=0.316 | | E(NOE )=33.573 E(PLAN)=9.687 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0000 ----------------------- | Etotal =267.040 grad(E)=1.503 E(BOND)=5.279 E(ANGL)=79.976 | | E(DIHE)=0.000 E(IMPR)=11.186 E(VDW )=127.464 E(CDIH)=0.267 | | E(NOE )=33.405 E(PLAN)=9.462 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0001 ----------------------- | Etotal =264.737 grad(E)=1.082 E(BOND)=5.063 E(ANGL)=79.481 | | E(DIHE)=0.000 E(IMPR)=11.240 E(VDW )=126.997 E(CDIH)=0.266 | | E(NOE )=32.541 E(PLAN)=9.149 | ------------------------------------------------------------------------------- NBONDS: found 7209 intra-atom interactions --------------- cycle= 225 ------ stepsize= 0.0000 ----------------------- | Etotal =263.130 grad(E)=1.136 E(BOND)=4.911 E(ANGL)=78.960 | | E(DIHE)=0.000 E(IMPR)=11.226 E(VDW )=126.545 E(CDIH)=0.257 | | E(NOE )=32.190 E(PLAN)=9.042 | ------------------------------------------------------------------------------- --------------- cycle= 250 ------ stepsize= 0.0001 ----------------------- | Etotal =261.458 grad(E)=1.027 E(BOND)=4.760 E(ANGL)=78.849 | | E(DIHE)=0.000 E(IMPR)=10.792 E(VDW )=126.467 E(CDIH)=0.240 | | E(NOE )=31.286 E(PLAN)=9.065 | ------------------------------------------------------------------------------- --------------- cycle= 275 ------ stepsize= 0.0000 ----------------------- | Etotal =259.987 grad(E)=1.407 E(BOND)=4.634 E(ANGL)=79.108 | | E(DIHE)=0.000 E(IMPR)=10.913 E(VDW )=125.419 E(CDIH)=0.192 | | E(NOE )=30.737 E(PLAN)=8.983 | ------------------------------------------------------------------------------- --------------- cycle= 300 ------ stepsize= 0.0001 ----------------------- | Etotal =258.518 grad(E)=1.463 E(BOND)=4.672 E(ANGL)=78.956 | | E(DIHE)=0.000 E(IMPR)=10.936 E(VDW )=124.720 E(CDIH)=0.179 | | E(NOE )=30.238 E(PLAN)=8.818 | ------------------------------------------------------------------------------- --------------- cycle= 325 ------ stepsize= 0.0000 ----------------------- | Etotal =257.715 grad(E)=0.798 E(BOND)=4.637 E(ANGL)=78.890 | | E(DIHE)=0.000 E(IMPR)=10.654 E(VDW )=124.252 E(CDIH)=0.163 | | E(NOE )=30.335 E(PLAN)=8.784 | ------------------------------------------------------------------------------- --------------- cycle= 350 ------ stepsize= 0.0001 ----------------------- | Etotal =257.102 grad(E)=0.715 E(BOND)=4.572 E(ANGL)=78.738 | | E(DIHE)=0.000 E(IMPR)=10.631 E(VDW )=124.662 E(CDIH)=0.157 | | E(NOE )=29.541 E(PLAN)=8.802 | ------------------------------------------------------------------------------- --------------- cycle= 375 ------ stepsize= 0.0000 ----------------------- | Etotal =256.650 grad(E)=0.617 E(BOND)=4.540 E(ANGL)=78.664 | | E(DIHE)=0.000 E(IMPR)=10.668 E(VDW )=124.569 E(CDIH)=0.158 | | E(NOE )=29.305 E(PLAN)=8.746 | ------------------------------------------------------------------------------- --------------- cycle= 400 ------ stepsize= 0.0001 ----------------------- | Etotal =256.310 grad(E)=0.520 E(BOND)=4.580 E(ANGL)=78.675 | | E(DIHE)=0.000 E(IMPR)=10.589 E(VDW )=124.240 E(CDIH)=0.163 | | E(NOE )=29.399 E(PLAN)=8.664 | ------------------------------------------------------------------------------- --------------- cycle= 425 ------ stepsize= 0.0000 ----------------------- | Etotal =255.994 grad(E)=0.598 E(BOND)=4.664 E(ANGL)=78.683 | | E(DIHE)=0.000 E(IMPR)=10.525 E(VDW )=123.869 E(CDIH)=0.151 | | E(NOE )=29.502 E(PLAN)=8.599 | ------------------------------------------------------------------------------- --------------- cycle= 450 ------ stepsize= 0.0001 ----------------------- | Etotal =255.679 grad(E)=0.733 E(BOND)=4.618 E(ANGL)=78.744 | | E(DIHE)=0.000 E(IMPR)=10.474 E(VDW )=123.827 E(CDIH)=0.168 | | E(NOE )=29.307 E(PLAN)=8.541 | ------------------------------------------------------------------------------- --------------- cycle= 475 ------ stepsize= 0.0000 ----------------------- | Etotal =255.357 grad(E)=0.598 E(BOND)=4.642 E(ANGL)=78.675 | | E(DIHE)=0.000 E(IMPR)=10.477 E(VDW )=123.949 E(CDIH)=0.196 | | E(NOE )=28.901 E(PLAN)=8.517 | ------------------------------------------------------------------------------- --------------- cycle= 500 ------ stepsize= 0.0001 ----------------------- | Etotal =255.003 grad(E)=0.589 E(BOND)=4.675 E(ANGL)=78.604 | | E(DIHE)=0.000 E(IMPR)=10.530 E(VDW )=123.946 E(CDIH)=0.217 | | E(NOE )=28.550 E(PLAN)=8.481 | ------------------------------------------------------------------------------- NBONDS: found 7228 intra-atom interactions --------------- cycle= 525 ------ stepsize= 0.0000 ----------------------- | Etotal =254.699 grad(E)=0.617 E(BOND)=4.630 E(ANGL)=78.580 | | E(DIHE)=0.000 E(IMPR)=10.486 E(VDW )=124.102 E(CDIH)=0.222 | | E(NOE )=28.272 E(PLAN)=8.407 | ------------------------------------------------------------------------------- --------------- cycle= 550 ------ stepsize= 0.0001 ----------------------- | Etotal =254.361 grad(E)=0.889 E(BOND)=4.682 E(ANGL)=78.364 | | E(DIHE)=0.000 E(IMPR)=10.544 E(VDW )=123.965 E(CDIH)=0.253 | | E(NOE )=28.280 E(PLAN)=8.274 | ------------------------------------------------------------------------------- --------------- cycle= 575 ------ stepsize= 0.0000 ----------------------- | Etotal =254.053 grad(E)=0.618 E(BOND)=4.687 E(ANGL)=78.253 | | E(DIHE)=0.000 E(IMPR)=10.463 E(VDW )=124.145 E(CDIH)=0.283 | | E(NOE )=28.003 E(PLAN)=8.219 | ------------------------------------------------------------------------------- --------------- cycle= 600 ------ stepsize= 0.0001 ----------------------- | Etotal =253.728 grad(E)=0.517 E(BOND)=4.644 E(ANGL)=78.113 | | E(DIHE)=0.000 E(IMPR)=10.403 E(VDW )=124.128 E(CDIH)=0.296 | | E(NOE )=27.967 E(PLAN)=8.177 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR>! Analyze and write out the final structure. X-PLOR> X-PLOR>print threshold=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 0 RMS deviation= 0.002 X-PLOR>evaluate ($rms_bond=$result) EVALUATE: symbol $RMS_BOND set to 0.166300E-02 (real) X-PLOR>evaluate ($v_bond=$violations) EVALUATE: symbol $V_BOND set to 0.000000E+00 (real) X-PLOR>print threshold=5 angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 0 RMS deviation= 0.623 X-PLOR>evaluate ($rms_angl=$result) EVALUATE: symbol $RMS_ANGL set to 0.622537 (real) X-PLOR>evaluate ($v_angl=$violations) EVALUATE: symbol $V_ANGL set to 0.000000E+00 (real) X-PLOR>print threshold=15 dihedrals CODDIH: dihedral type-based parameters retrieved (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 15.000: 0 X-PLOR>evaluate ($rms_dihe=$result) EVALUATE: symbol $RMS_DIHE set to 0.000000E+00 (real) X-PLOR>evaluate ($v_dihe=$violations) EVALUATE: symbol $V_DIHE set to 0.000000E+00 (real) X-PLOR>print threshold=5 impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 0 RMS deviation= 0.308 X-PLOR>evaluate ($rms_impr=$result) EVALUATE: symbol $RMS_IMPR set to 0.307507 (real) X-PLOR>evaluate ($v_impr=$violations) EVALUATE: symbol $V_IMPR set to 0.000000E+00 (real) X-PLOR>print threshold=0.2 noe NOEPRI: RMS diff. = 0.017, #(violat.> 0.2)= 0 of 928 NOEs NOEPRI: RMS diff. class NIL = 0.017, #(viol.> 0.2)= 0 of 928 NOEs X-PLOR>evaluate ($rms_noe=$result) EVALUATE: symbol $RMS_NOE set to 0.173599E-01 (real) X-PLOR>evaluate ($v_noe=$violations) EVALUATE: symbol $V_NOE set to 0.000000E+00 (real) X-PLOR>print threshold=5 cdih Total number of dihedral angle restraints= 203 overall scale = 800.0000 Number of dihedral angle restraints= 203 Number of violations greater than 5.000: 0 RMS deviation= 0.077 X-PLOR>evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.773715E-01 (real) X-PLOR>evaluate ($v_cdih=$violations) EVALUATE: symbol $V_CDIH set to 0.000000E+00 (real) X-PLOR> X-PLOR>set echo=off message=off end Energy: bond 4.64367, angle 78.113, dihedral 0, improper 10.4032, NOE 27.9669, c-dihedral 0.296144, planar 8.1771, VdW 124.128, total 253.728 RMSD: bond 1.663E-03, angle 0.622537, dihedral 0, improper 0.307507, NOE 1.735993E-02, c-dihedral 7.73715E-02 Violations: bond 0, angle 0, dihedral 0, improper 0, NOE 0, c-dihedral 0 Handedness 1, enantiomer discrimination 8178.76:29096.5 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= 471.5398 s X-PLOR: entry time at 18:29:34 17-Aug-96 X-PLOR: exit time at 18:37:30 17-Aug-96