X-PLOR: V3.840 user: on: Alpha/OSF at: 16-Aug-96 19:07:57 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=56454.3912963867 SET> end ! Use 'xplor -s' X-PLOR> X-PLOR>set echo=off message=off end ! Normal use REMARKS FILENAME="/sgi/people/dcs/ws/xplor/italy2.4x/rsf.inp" REMARKS DATE:27-Apr-96 13:37:21 created by user: XPLOR: current counts (number in parenthesis is maximum) NATOM= 677(MAXA= 96000) NBOND= 728(MAXB= 96000) NTHETA= 1299(MAXT= 144000) NGRP= 218(MAXGRP= 96000) NPHI= 0(MAXP= 180000) NIMPHI= 461(MAXIMP= 96000) NDON= 68(MAXPAD= 24000) NACC= 105(MAXPAD= 24000) NNB= 63(MAXNB= 18000) NOE: allocating space for 1000 restraints. XREFIN: allocating space for 300 assignments. X-PLOR> X-PLOR>vector do (fbeta=10) (all) ! Friction coeff. for MD heatbath, in 1/ps. SELRPN: 677 atoms have been selected out of 677 X-PLOR>vector do (mass=100) (all) ! Uniform heavy masses to speed MD. SELRPN: 677 atoms have been selected out of 677 X-PLOR> X-PLOR>noe ! Parameters for NOE effective energy term. NOE> ceiling=1000 NOE> averaging * cent NOE> potential * square NOE> sqconstant * 1 NOE> sqexponent * 2 NOE> scale * 100 ! Constant NOE scale throughout the protocol. NOE>end X-PLOR> X-PLOR>parameter ! Parameters for the repulsive energy term. PARRDR> nbonds NBDSET> repel=0.5 ! Initial value for repel--modified later. NBDSET> rexp=2 NBDSET> irexp=2 NBDSET> rcon=1 NBDSET> nbxmod=-2 ! Initial value for nbxmod--modified later. NBDSET> wmin=0.01 NBDSET> cutnb=4.5 NBDSET> ctonnb=2.99 NBDSET> ctofnb=3 NBDSET> tolerance=0.5 NBDSET> end PARRDR>end X-PLOR> X-PLOR>! Test for the correct enantiomer; if you want to bypass this test because X-PLOR>! the substructures were tested previously, simply remove the -1 from the X-PLOR>! next statement. X-PLOR> X-PLOR>for $image in (1 -1) loop imag FOR LOOP: symbol IMAGE set to 1.00000 (real) X-PLOR> X-PLOR> coordinates initialize end COOR: selected main coordinates initialized X-PLOR> coordinates @dg.pdb ! END in PDB file ASSFIL: file /csb/pbm/0/dcs/ws/xplor/italy2/dg.pdb opened. COOR>REMARK FILENAME="/csb/pbm/0/dcs/ws/xplor/italy2/dg.pdb" COOR>REMARK DATE:16-Aug-96 19:07:57 created by user: COOR>ATOM 1 P GUA 1 13.289 4.494 7.455 1.00 0.00 A COOR>ATOM 2 O1P GUA 1 12.553 1.776 9.957 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 = 2.6898 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.6702 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.3140 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.3694 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.1627 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.3011 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.4874 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.0975 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.6800 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.7136 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.4300 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.1596 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.9707 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.5876 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.4002 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.5486 R.m.s. diff. between fitted set and comp. set for selected atoms = 1.9393 R.m.s. diff. between fitted set and comp. set for selected atoms = 1.9579 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.8522 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.5231 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.7694 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 14630 intra-atom interactions NBONDS: found 14690 intra-atom interactions NBONDS: found 14845 intra-atom interactions NBONDS: found 14956 intra-atom interactions NBONDS: found 15226 intra-atom interactions NBONDS: found 15382 intra-atom interactions --------------- cycle= 10 ------ stepsize= 0.0002 ----------------------- | Etotal =112841.965 grad(E)=363.141 E(BOND)=15386.693 E(VDW )=8621.450 | | E(CDIH)=4571.030 E(NOE )=83684.672 E(PLAN)=578.120 | ------------------------------------------------------------------------------- NBONDS: found 15542 intra-atom interactions NBONDS: found 15599 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0002 ----------------------- | Etotal =64401.342 grad(E)=179.376 E(BOND)=4733.426 E(VDW )=6465.023 | | E(CDIH)=3257.521 E(NOE )=49536.906 E(PLAN)=408.467 | ------------------------------------------------------------------------------- NBONDS: found 15585 intra-atom interactions NBONDS: found 15651 intra-atom interactions --------------- cycle= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =46893.248 grad(E)=143.990 E(BOND)=2617.778 E(VDW )=5308.428 | | E(CDIH)=2674.272 E(NOE )=35996.075 E(PLAN)=296.695 | ------------------------------------------------------------------------------- NBONDS: found 15642 intra-atom interactions NBONDS: found 15556 intra-atom interactions --------------- cycle= 40 ------ stepsize= 0.0001 ----------------------- | Etotal =37036.397 grad(E)=104.503 E(BOND)=2067.744 E(VDW )=3955.849 | | E(CDIH)=2116.768 E(NOE )=28644.950 E(PLAN)=251.085 | ------------------------------------------------------------------------------- NBONDS: found 15477 intra-atom interactions NBONDS: found 15401 intra-atom interactions --------------- cycle= 50 ------ stepsize= 0.0002 ----------------------- | Etotal =30381.630 grad(E)=88.306 E(BOND)=1352.178 E(VDW )=3122.811 | | E(CDIH)=1920.501 E(NOE )=23739.432 E(PLAN)=246.709 | ------------------------------------------------------------------------------- NBONDS: found 15297 intra-atom interactions --------------- cycle= 60 ------ stepsize= 0.0002 ----------------------- | Etotal =25692.687 grad(E)=72.964 E(BOND)=948.393 E(VDW )=2672.338 | | E(CDIH)=1776.370 E(NOE )=20035.083 E(PLAN)=260.502 | ------------------------------------------------------------------------------- NBONDS: found 15283 intra-atom interactions --------------- cycle= 70 ------ stepsize= 0.0002 ----------------------- | Etotal =22911.758 grad(E)=56.615 E(BOND)=890.384 E(VDW )=2295.713 | | E(CDIH)=1692.011 E(NOE )=17793.864 E(PLAN)=239.785 | ------------------------------------------------------------------------------- NBONDS: found 15089 intra-atom interactions --------------- cycle= 80 ------ stepsize= 0.0001 ----------------------- | Etotal =20850.198 grad(E)=43.282 E(BOND)=574.086 E(VDW )=2095.137 | | E(CDIH)=1572.534 E(NOE )=16411.707 E(PLAN)=196.734 | ------------------------------------------------------------------------------- NBONDS: found 14949 intra-atom interactions NBONDS: found 14659 intra-atom interactions NBONDS: found 14926 intra-atom interactions --------------- cycle= 90 ------ stepsize= 0.0001 ----------------------- | Etotal =19183.175 grad(E)=31.935 E(BOND)=478.098 E(VDW )=1855.040 | | E(CDIH)=1509.768 E(NOE )=15166.731 E(PLAN)=173.538 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0000 ----------------------- | Etotal =19233.890 grad(E)=44.625 E(BOND)=471.086 E(VDW )=1838.283 | | E(CDIH)=1629.260 E(NOE )=15122.125 E(PLAN)=173.136 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= 0.0000 ----------------------- | Etotal =19104.133 grad(E)=31.450 E(BOND)=471.984 E(VDW )=1838.756 | | E(CDIH)=1497.250 E(NOE )=15123.003 E(PLAN)=173.139 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= 0.0000 ----------------------- | Etotal =19236.506 grad(E)=44.785 E(BOND)=471.962 E(VDW )=1838.744 | | E(CDIH)=1629.679 E(NOE )=15122.982 E(PLAN)=173.139 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= 0.0000 ----------------------- | Etotal =19104.068 grad(E)=31.445 E(BOND)=471.962 E(VDW )=1838.744 | | E(CDIH)=1497.241 E(NOE )=15122.982 E(PLAN)=173.139 | ------------------------------------------------------------------------------- %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 14874 intra-atom interactions NBONDS: found 14805 intra-atom interactions --------------- cycle= 10 ------ stepsize= 0.0001 ----------------------- | Etotal =112253.337 grad(E)=360.725 E(BOND)=14661.344 E(ANGL)=70488.306 | | E(VDW )=3332.237 E(CDIH)=3000.103 E(NOE )=20390.963 E(PLAN)=380.385 | ------------------------------------------------------------------------------- NBONDS: found 14783 intra-atom interactions NBONDS: found 14790 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0001 ----------------------- | Etotal =77828.263 grad(E)=170.468 E(BOND)=5338.695 E(ANGL)=40176.644 | | E(VDW )=3866.149 E(CDIH)=3414.866 E(NOE )=24559.710 E(PLAN)=472.199 | ------------------------------------------------------------------------------- NBONDS: found 14769 intra-atom interactions --------------- cycle= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =67368.088 grad(E)=133.580 E(BOND)=4395.200 E(ANGL)=30524.473 | | E(VDW )=3660.146 E(CDIH)=3639.621 E(NOE )=24626.255 E(PLAN)=522.393 | ------------------------------------------------------------------------------- NBONDS: found 14760 intra-atom interactions NBONDS: found 14710 intra-atom interactions --------------- cycle= 40 ------ stepsize= 0.0001 ----------------------- | Etotal =61028.116 grad(E)=98.856 E(BOND)=3457.518 E(ANGL)=25455.900 | | E(VDW )=3414.095 E(CDIH)=3800.142 E(NOE )=24380.845 E(PLAN)=519.616 | ------------------------------------------------------------------------------- NBONDS: found 14711 intra-atom interactions NBONDS: found 14662 intra-atom interactions --------------- cycle= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =57268.972 grad(E)=84.507 E(BOND)=2854.100 E(ANGL)=23370.420 | | E(VDW )=3091.020 E(CDIH)=3689.950 E(NOE )=23727.492 E(PLAN)=535.990 | ------------------------------------------------------------------------------- NBONDS: found 14627 intra-atom interactions NBONDS: found 14553 intra-atom interactions --------------- cycle= 60 ------ stepsize= 0.0001 ----------------------- | Etotal =53948.489 grad(E)=89.355 E(BOND)=2963.490 E(ANGL)=20670.152 | | E(VDW )=2849.446 E(CDIH)=3545.745 E(NOE )=23357.114 E(PLAN)=562.543 | ------------------------------------------------------------------------------- NBONDS: found 14449 intra-atom interactions NBONDS: found 14397 intra-atom interactions --------------- cycle= 70 ------ stepsize= 0.0001 ----------------------- | Etotal =49733.997 grad(E)=73.696 E(BOND)=2433.731 E(ANGL)=17379.141 | | E(VDW )=2536.755 E(CDIH)=3497.800 E(NOE )=23289.396 E(PLAN)=597.174 | ------------------------------------------------------------------------------- NBONDS: found 14345 intra-atom interactions --------------- cycle= 80 ------ stepsize= 0.0001 ----------------------- | Etotal =45771.980 grad(E)=75.085 E(BOND)=2087.652 E(ANGL)=14584.536 | | E(VDW )=2448.038 E(CDIH)=3533.795 E(NOE )=22502.710 E(PLAN)=615.249 | ------------------------------------------------------------------------------- NBONDS: found 14348 intra-atom interactions --------------- cycle= 90 ------ stepsize= 0.0001 ----------------------- | Etotal =43643.135 grad(E)=54.667 E(BOND)=1703.007 E(ANGL)=14031.244 | | E(VDW )=2462.010 E(CDIH)=3485.608 E(NOE )=21332.161 E(PLAN)=629.105 | ------------------------------------------------------------------------------- NBONDS: found 14310 intra-atom interactions NBONDS: found 14182 intra-atom interactions --------------- cycle= 100 ------ stepsize= 0.0001 ----------------------- | Etotal =41307.708 grad(E)=58.319 E(BOND)=1771.311 E(ANGL)=13158.191 | | E(VDW )=2566.749 E(CDIH)=3466.505 E(NOE )=19723.890 E(PLAN)=621.062 | ------------------------------------------------------------------------------- NBONDS: found 14150 intra-atom interactions NBONDS: found 14045 intra-atom interactions --------------- cycle= 110 ------ stepsize= 0.0001 ----------------------- | Etotal =38928.145 grad(E)=62.543 E(BOND)=1670.077 E(ANGL)=11788.127 | | E(VDW )=2497.962 E(CDIH)=3570.197 E(NOE )=18821.411 E(PLAN)=580.371 | ------------------------------------------------------------------------------- NBONDS: found 13998 intra-atom interactions --------------- cycle= 120 ------ stepsize= 0.0001 ----------------------- | Etotal =37128.009 grad(E)=45.693 E(BOND)=1543.852 E(ANGL)=10757.103 | | E(VDW )=2471.668 E(CDIH)=3556.923 E(NOE )=18256.172 E(PLAN)=542.291 | ------------------------------------------------------------------------------- NBONDS: found 13883 intra-atom interactions --------------- cycle= 130 ------ stepsize= 0.0001 ----------------------- | Etotal =35560.486 grad(E)=50.251 E(BOND)=1397.064 E(ANGL)=10068.049 | | E(VDW )=2292.090 E(CDIH)=3557.466 E(NOE )=17742.379 E(PLAN)=503.439 | ------------------------------------------------------------------------------- NBONDS: found 13742 intra-atom interactions --------------- cycle= 140 ------ stepsize= 0.0001 ----------------------- | Etotal =34583.762 grad(E)=42.112 E(BOND)=1326.771 E(ANGL)=9532.445 | | E(VDW )=2189.301 E(CDIH)=3610.142 E(NOE )=17455.803 E(PLAN)=469.300 | ------------------------------------------------------------------------------- NBONDS: found 13609 intra-atom interactions --------------- cycle= 150 ------ stepsize= 0.0001 ----------------------- | Etotal =33811.486 grad(E)=31.944 E(BOND)=1325.670 E(ANGL)=9069.809 | | E(VDW )=1962.205 E(CDIH)=3619.976 E(NOE )=17388.933 E(PLAN)=444.893 | ------------------------------------------------------------------------------- NBONDS: found 13527 intra-atom interactions --------------- cycle= 160 ------ stepsize= 0.0001 ----------------------- | Etotal =33062.198 grad(E)=34.079 E(BOND)=1235.155 E(ANGL)=8685.312 | | E(VDW )=1670.357 E(CDIH)=3617.943 E(NOE )=17416.501 E(PLAN)=436.930 | ------------------------------------------------------------------------------- NBONDS: found 13443 intra-atom interactions NBONDS: found 13371 intra-atom interactions --------------- cycle= 170 ------ stepsize= 0.0001 ----------------------- | Etotal =32414.767 grad(E)=30.149 E(BOND)=1211.328 E(ANGL)=8358.630 | | E(VDW )=1509.939 E(CDIH)=3610.364 E(NOE )=17294.600 E(PLAN)=429.907 | ------------------------------------------------------------------------------- NBONDS: found 13340 intra-atom interactions NBONDS: found 13288 intra-atom interactions --------------- cycle= 180 ------ stepsize= 0.0001 ----------------------- | Etotal =31768.894 grad(E)=34.427 E(BOND)=1203.735 E(ANGL)=8017.693 | | E(VDW )=1401.772 E(CDIH)=3584.917 E(NOE )=17162.594 E(PLAN)=398.182 | ------------------------------------------------------------------------------- NBONDS: found 13229 intra-atom interactions --------------- cycle= 190 ------ stepsize= 0.0001 ----------------------- | Etotal =31087.223 grad(E)=32.367 E(BOND)=1098.807 E(ANGL)=7857.721 | | E(VDW )=1357.013 E(CDIH)=3442.743 E(NOE )=16963.510 E(PLAN)=367.430 | ------------------------------------------------------------------------------- NBONDS: found 13167 intra-atom interactions --------------- cycle= 200 ------ stepsize= 0.0001 ----------------------- | Etotal =30514.741 grad(E)=38.991 E(BOND)=1072.284 E(ANGL)=7817.515 | | E(VDW )=1290.684 E(CDIH)=3369.620 E(NOE )=16618.249 E(PLAN)=346.389 | ------------------------------------------------------------------------------- NBONDS: found 13077 intra-atom interactions --------------- cycle= 210 ------ stepsize= 0.0001 ----------------------- | Etotal =29840.164 grad(E)=34.364 E(BOND)=1024.614 E(ANGL)=7838.029 | | E(VDW )=1143.679 E(CDIH)=3231.452 E(NOE )=16259.854 E(PLAN)=342.537 | ------------------------------------------------------------------------------- NBONDS: found 12998 intra-atom interactions --------------- cycle= 220 ------ stepsize= 0.0001 ----------------------- | Etotal =29245.560 grad(E)=21.249 E(BOND)=951.102 E(ANGL)=7763.345 | | E(VDW )=1048.995 E(CDIH)=3156.305 E(NOE )=15992.904 E(PLAN)=332.909 | ------------------------------------------------------------------------------- NBONDS: found 12867 intra-atom interactions --------------- cycle= 230 ------ stepsize= 0.0001 ----------------------- | Etotal =28735.279 grad(E)=30.614 E(BOND)=926.533 E(ANGL)=7485.269 | | E(VDW )=962.281 E(CDIH)=3182.125 E(NOE )=15854.010 E(PLAN)=325.061 | ------------------------------------------------------------------------------- NBONDS: found 12795 intra-atom interactions --------------- cycle= 240 ------ stepsize= 0.0001 ----------------------- | Etotal =28237.277 grad(E)=28.903 E(BOND)=925.867 E(ANGL)=7401.103 | | E(VDW )=853.718 E(CDIH)=3073.680 E(NOE )=15668.525 E(PLAN)=314.384 | ------------------------------------------------------------------------------- NBONDS: found 12724 intra-atom interactions --------------- cycle= 250 ------ stepsize= 0.0001 ----------------------- | Etotal =27799.935 grad(E)=26.354 E(BOND)=885.346 E(ANGL)=7302.474 | | E(VDW )=763.517 E(CDIH)=3006.249 E(NOE )=15541.445 E(PLAN)=300.903 | ------------------------------------------------------------------------------- NBONDS: found 12646 intra-atom interactions --------------- cycle= 260 ------ stepsize= 0.0001 ----------------------- | Etotal =27450.839 grad(E)=18.458 E(BOND)=871.473 E(ANGL)=7104.276 | | E(VDW )=682.631 E(CDIH)=2991.689 E(NOE )=15513.732 E(PLAN)=287.038 | ------------------------------------------------------------------------------- --------------- cycle= 270 ------ stepsize= 0.0001 ----------------------- | Etotal =27130.829 grad(E)=21.510 E(BOND)=857.318 E(ANGL)=6930.097 | | E(VDW )=654.859 E(CDIH)=2986.190 E(NOE )=15421.964 E(PLAN)=280.400 | ------------------------------------------------------------------------------- NBONDS: found 12587 intra-atom interactions --------------- cycle= 280 ------ stepsize= 0.0001 ----------------------- | Etotal =26859.070 grad(E)=19.426 E(BOND)=861.502 E(ANGL)=6734.476 | | E(VDW )=583.599 E(CDIH)=2986.901 E(NOE )=15422.743 E(PLAN)=269.849 | ------------------------------------------------------------------------------- NBONDS: found 12497 intra-atom interactions --------------- cycle= 290 ------ stepsize= 0.0001 ----------------------- | Etotal =26635.019 grad(E)=19.355 E(BOND)=833.008 E(ANGL)=6604.967 | | E(VDW )=542.591 E(CDIH)=3011.595 E(NOE )=15382.298 E(PLAN)=260.561 | ------------------------------------------------------------------------------- --------------- cycle= 300 ------ stepsize= 0.0001 ----------------------- | Etotal =26402.865 grad(E)=21.888 E(BOND)=826.870 E(ANGL)=6529.030 | | E(VDW )=535.396 E(CDIH)=3020.797 E(NOE )=15234.522 E(PLAN)=256.250 | ------------------------------------------------------------------------------- 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= 135710800. ASSVEL: maxwell distribution CENMAS: Information about center of free masses position [A] : 0.00002 0.00001 -0.00003 velocity [A/ps] : -0.13970 0.23278 -0.16284 ang. mom. [amu A/ps] : -19104.29831-122604.16097 152428.30654 kin. ener. [Kcal/mol] : 8.10806 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00002 0.00001 -0.00003 velocity [A/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 12434 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=35916.078 E(kin)=6035.444 temperature=2990.816 | | Etotal =29880.635 grad(E)=74.258 E(BOND)=82.687 E(ANGL)=652.903 | | E(DIHE)=0.000 E(IMPR)=10098.080 E(VDW )=535.396 E(CDIH)=3020.797 | | E(NOE )=15234.522 E(PLAN)=256.250 | ------------------------------------------------------------------------------- NBONDS: found 12386 intra-atom interactions NBONDS: found 12382 intra-atom interactions NBONDS: found 12350 intra-atom interactions NBONDS: found 12313 intra-atom interactions NBONDS: found 12252 intra-atom interactions NBONDS: found 12224 intra-atom interactions NBONDS: found 12233 intra-atom interactions NBONDS: found 12278 intra-atom interactions NBONDS: found 12259 intra-atom interactions NBONDS: found 12271 intra-atom interactions NBONDS: found 12245 intra-atom interactions NBONDS: found 12202 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=31770.481 E(kin)=7321.579 temperature=3628.150 | | Etotal =24448.902 grad(E)=72.760 E(BOND)=2530.765 E(ANGL)=5484.637 | | E(DIHE)=0.000 E(IMPR)=5717.169 E(VDW )=421.424 E(CDIH)=1896.038 | | E(NOE )=8271.669 E(PLAN)=127.201 | ------------------------------------------------------------------------------- NBONDS: found 12159 intra-atom interactions NBONDS: found 12096 intra-atom interactions NBONDS: found 12067 intra-atom interactions NBONDS: found 12038 intra-atom interactions NBONDS: found 11977 intra-atom interactions NBONDS: found 11881 intra-atom interactions NBONDS: found 11789 intra-atom interactions NBONDS: found 11752 intra-atom interactions NBONDS: found 11721 intra-atom interactions NBONDS: found 11703 intra-atom interactions NBONDS: found 11699 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=29061.539 E(kin)=6686.513 temperature=3313.448 | | Etotal =22375.025 grad(E)=67.282 E(BOND)=2671.732 E(ANGL)=5270.088 | | E(DIHE)=0.000 E(IMPR)=5205.700 E(VDW )=307.477 E(CDIH)=1813.710 | | E(NOE )=6945.932 E(PLAN)=160.386 | ------------------------------------------------------------------------------- NBONDS: found 11664 intra-atom interactions NBONDS: found 11620 intra-atom interactions NBONDS: found 11602 intra-atom interactions NBONDS: found 11583 intra-atom interactions NBONDS: found 11508 intra-atom interactions NBONDS: found 11510 intra-atom interactions NBONDS: found 11434 intra-atom interactions NBONDS: found 11432 intra-atom interactions NBONDS: found 11400 intra-atom interactions NBONDS: found 11414 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=27534.763 E(kin)=6360.090 temperature=3151.692 | | Etotal =21174.673 grad(E)=64.748 E(BOND)=2282.928 E(ANGL)=4612.430 | | E(DIHE)=0.000 E(IMPR)=4987.167 E(VDW )=266.821 E(CDIH)=1588.433 | | E(NOE )=7378.623 E(PLAN)=58.271 | ------------------------------------------------------------------------------- NBONDS: found 11396 intra-atom interactions NBONDS: found 11389 intra-atom interactions NBONDS: found 11352 intra-atom interactions NBONDS: found 11359 intra-atom interactions NBONDS: found 11313 intra-atom interactions NBONDS: found 11335 intra-atom interactions NBONDS: found 11337 intra-atom interactions NBONDS: found 11368 intra-atom interactions NBONDS: found 11332 intra-atom interactions NBONDS: found 11306 intra-atom interactions NBONDS: found 11286 intra-atom interactions NBONDS: found 11302 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=26612.268 E(kin)=6538.043 temperature=3239.875 | | Etotal =20074.224 grad(E)=65.624 E(BOND)=2265.971 E(ANGL)=4250.437 | | E(DIHE)=0.000 E(IMPR)=4749.698 E(VDW )=203.015 E(CDIH)=1510.349 | | E(NOE )=6975.964 E(PLAN)=118.791 | ------------------------------------------------------------------------------- NBONDS: found 11325 intra-atom interactions NBONDS: found 11256 intra-atom interactions NBONDS: found 11220 intra-atom interactions NBONDS: found 11230 intra-atom interactions NBONDS: found 11235 intra-atom interactions NBONDS: found 11235 intra-atom interactions NBONDS: found 11241 intra-atom interactions NBONDS: found 11226 intra-atom interactions NBONDS: found 11173 intra-atom interactions NBONDS: found 11145 intra-atom interactions NBONDS: found 11139 intra-atom interactions NBONDS: found 11143 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=25810.731 E(kin)=6554.926 temperature=3248.241 | | Etotal =19255.805 grad(E)=67.033 E(BOND)=2465.525 E(ANGL)=4525.719 | | E(DIHE)=0.000 E(IMPR)=4242.872 E(VDW )=252.542 E(CDIH)=1339.097 | | E(NOE )=6333.103 E(PLAN)=96.947 | ------------------------------------------------------------------------------- NBONDS: found 11084 intra-atom interactions NBONDS: found 11038 intra-atom interactions NBONDS: found 11010 intra-atom interactions NBONDS: found 11015 intra-atom interactions NBONDS: found 11101 intra-atom interactions NBONDS: found 11118 intra-atom interactions NBONDS: found 11106 intra-atom interactions NBONDS: found 11108 intra-atom interactions NBONDS: found 11117 intra-atom interactions NBONDS: found 11104 intra-atom interactions NBONDS: found 11132 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=24712.430 E(kin)=6136.815 temperature=3041.049 | | Etotal =18575.615 grad(E)=67.381 E(BOND)=2273.596 E(ANGL)=4323.499 | | E(DIHE)=0.000 E(IMPR)=4274.954 E(VDW )=326.060 E(CDIH)=1096.462 | | E(NOE )=6164.061 E(PLAN)=116.983 | ------------------------------------------------------------------------------- NBONDS: found 11154 intra-atom interactions NBONDS: found 11165 intra-atom interactions NBONDS: found 11185 intra-atom interactions NBONDS: found 11185 intra-atom interactions NBONDS: found 11189 intra-atom interactions NBONDS: found 11225 intra-atom interactions NBONDS: found 11276 intra-atom interactions NBONDS: found 11271 intra-atom interactions NBONDS: found 11238 intra-atom interactions NBONDS: found 11234 intra-atom interactions NBONDS: found 11197 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=24460.723 E(kin)=6043.766 temperature=2994.940 | | Etotal =18416.957 grad(E)=66.633 E(BOND)=2414.839 E(ANGL)=4449.058 | | E(DIHE)=0.000 E(IMPR)=4429.224 E(VDW )=264.424 E(CDIH)=1292.948 | | E(NOE )=5472.818 E(PLAN)=93.645 | ------------------------------------------------------------------------------- NBONDS: found 11172 intra-atom interactions NBONDS: found 11193 intra-atom interactions NBONDS: found 11197 intra-atom interactions NBONDS: found 11191 intra-atom interactions NBONDS: found 11164 intra-atom interactions CENMAS: Information about center of free masses position [A] : 0.00002 0.00001 -0.00003 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 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] : 0.00002 0.00001 -0.00003 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00002 0.00001 -0.00003 velocity [A/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 11167 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=35782.351 E(kin)=6202.442 temperature=3073.570 | | Etotal =29579.909 grad(E)=125.690 E(BOND)=4472.974 E(ANGL)=8897.785 | | E(DIHE)=0.000 E(IMPR)=9022.609 E(VDW )=294.916 E(CDIH)=1328.033 | | E(NOE )=5462.246 E(PLAN)=101.347 | ------------------------------------------------------------------------------- NBONDS: found 11163 intra-atom interactions NBONDS: found 11159 intra-atom interactions NBONDS: found 11216 intra-atom interactions NBONDS: found 11267 intra-atom interactions NBONDS: found 11225 intra-atom interactions NBONDS: found 11218 intra-atom interactions NBONDS: found 11178 intra-atom interactions NBONDS: found 11196 intra-atom interactions NBONDS: found 11221 intra-atom interactions NBONDS: found 11219 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=31200.537 E(kin)=6416.704 temperature=3179.746 | | Etotal =24783.832 grad(E)=94.617 E(BOND)=2647.563 E(ANGL)=5638.903 | | E(DIHE)=0.000 E(IMPR)=7362.793 E(VDW )=353.909 E(CDIH)=1424.410 | | E(NOE )=7115.129 E(PLAN)=241.125 | ------------------------------------------------------------------------------- NBONDS: found 11212 intra-atom interactions NBONDS: found 11200 intra-atom interactions NBONDS: found 11206 intra-atom interactions NBONDS: found 11206 intra-atom interactions NBONDS: found 11212 intra-atom interactions NBONDS: found 11225 intra-atom interactions NBONDS: found 11206 intra-atom interactions NBONDS: found 11257 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=30160.784 E(kin)=6111.837 temperature=3028.672 | | Etotal =24048.947 grad(E)=90.969 E(BOND)=2612.637 E(ANGL)=5414.227 | | E(DIHE)=0.000 E(IMPR)=7237.807 E(VDW )=330.547 E(CDIH)=1541.488 | | E(NOE )=6763.810 E(PLAN)=148.433 | ------------------------------------------------------------------------------- NBONDS: found 11287 intra-atom interactions NBONDS: found 11336 intra-atom interactions NBONDS: found 11326 intra-atom interactions NBONDS: found 11300 intra-atom interactions NBONDS: found 11275 intra-atom interactions NBONDS: found 11247 intra-atom interactions NBONDS: found 11284 intra-atom interactions NBONDS: found 11316 intra-atom interactions NBONDS: found 11249 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=29983.146 E(kin)=6249.385 temperature=3096.832 | | Etotal =23733.761 grad(E)=87.449 E(BOND)=2579.916 E(ANGL)=5257.567 | | E(DIHE)=0.000 E(IMPR)=7042.491 E(VDW )=384.424 E(CDIH)=1284.304 | | E(NOE )=7011.629 E(PLAN)=173.430 | ------------------------------------------------------------------------------- NBONDS: found 11262 intra-atom interactions NBONDS: found 11273 intra-atom interactions NBONDS: found 11334 intra-atom interactions NBONDS: found 11347 intra-atom interactions NBONDS: found 11394 intra-atom interactions NBONDS: found 11417 intra-atom interactions NBONDS: found 11402 intra-atom interactions NBONDS: found 11463 intra-atom interactions NBONDS: found 11521 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=30033.686 E(kin)=5977.320 temperature=2962.013 | | Etotal =24056.366 grad(E)=89.935 E(BOND)=2304.262 E(ANGL)=5606.217 | | E(DIHE)=0.000 E(IMPR)=6924.363 E(VDW )=315.820 E(CDIH)=1267.737 | | E(NOE )=7445.200 E(PLAN)=192.767 | ------------------------------------------------------------------------------- NBONDS: found 11553 intra-atom interactions NBONDS: found 11557 intra-atom interactions NBONDS: found 11580 intra-atom interactions NBONDS: found 11604 intra-atom interactions NBONDS: found 11618 intra-atom interactions NBONDS: found 11651 intra-atom interactions NBONDS: found 11613 intra-atom interactions NBONDS: found 11595 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=29907.161 E(kin)=6203.707 temperature=3074.197 | | Etotal =23703.453 grad(E)=87.164 E(BOND)=2448.970 E(ANGL)=5128.764 | | E(DIHE)=0.000 E(IMPR)=6651.339 E(VDW )=319.684 E(CDIH)=1178.890 | | E(NOE )=7778.372 E(PLAN)=197.433 | ------------------------------------------------------------------------------- NBONDS: found 11598 intra-atom interactions NBONDS: found 11492 intra-atom interactions NBONDS: found 11474 intra-atom interactions NBONDS: found 11441 intra-atom interactions NBONDS: found 11402 intra-atom interactions NBONDS: found 11454 intra-atom interactions NBONDS: found 11480 intra-atom interactions NBONDS: found 11514 intra-atom interactions NBONDS: found 11523 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=30238.370 E(kin)=6215.499 temperature=3080.041 | | Etotal =24022.871 grad(E)=92.764 E(BOND)=2693.461 E(ANGL)=5190.814 | | E(DIHE)=0.000 E(IMPR)=7131.270 E(VDW )=240.233 E(CDIH)=1201.568 | | E(NOE )=7436.483 E(PLAN)=129.042 | ------------------------------------------------------------------------------- NBONDS: found 11509 intra-atom interactions NBONDS: found 11535 intra-atom interactions NBONDS: found 11553 intra-atom interactions NBONDS: found 11588 intra-atom interactions NBONDS: found 11516 intra-atom interactions NBONDS: found 11502 intra-atom interactions NBONDS: found 11535 intra-atom interactions NBONDS: found 11534 intra-atom interactions NBONDS: found 11545 intra-atom interactions NBONDS: found 11577 intra-atom interactions NBONDS: found 11600 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=30898.735 E(kin)=6617.719 temperature=3279.358 | | Etotal =24281.016 grad(E)=98.222 E(BOND)=2680.664 E(ANGL)=5486.188 | | E(DIHE)=0.000 E(IMPR)=6913.033 E(VDW )=333.239 E(CDIH)=1309.877 | | E(NOE )=7401.915 E(PLAN)=156.099 | ------------------------------------------------------------------------------- NBONDS: found 11622 intra-atom interactions NBONDS: found 11681 intra-atom interactions NBONDS: found 11734 intra-atom interactions NBONDS: found 11798 intra-atom interactions NBONDS: found 11812 intra-atom interactions NBONDS: found 11802 intra-atom interactions NBONDS: found 11823 intra-atom interactions NBONDS: found 11817 intra-atom interactions NBONDS: found 11809 intra-atom interactions CENMAS: Information about center of free masses position [A] : 0.00002 0.00001 -0.00003 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 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] : 0.00002 0.00001 -0.00003 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00002 0.00001 -0.00003 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based 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 11822 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=37706.753 E(kin)=6759.845 temperature=3349.787 | | Etotal =30946.908 grad(E)=114.188 E(BOND)=3030.993 E(ANGL)=5167.040 | | E(DIHE)=0.000 E(IMPR)=13949.276 E(VDW )=350.373 E(CDIH)=1328.590 | | E(NOE )=6974.528 E(PLAN)=146.107 | ------------------------------------------------------------------------------- NBONDS: found 11831 intra-atom interactions NBONDS: found 11858 intra-atom interactions NBONDS: found 11861 intra-atom interactions NBONDS: found 11880 intra-atom interactions NBONDS: found 11881 intra-atom interactions NBONDS: found 11898 intra-atom interactions NBONDS: found 11935 intra-atom interactions NBONDS: found 11996 intra-atom interactions NBONDS: found 12055 intra-atom interactions NBONDS: found 12117 intra-atom interactions NBONDS: found 12175 intra-atom interactions NBONDS: found 12256 intra-atom interactions NBONDS: found 12343 intra-atom interactions NBONDS: found 12411 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=33986.160 E(kin)=6866.106 temperature=3402.444 | | Etotal =27120.055 grad(E)=106.610 E(BOND)=2991.995 E(ANGL)=7153.082 | | E(DIHE)=0.000 E(IMPR)=6509.896 E(VDW )=429.335 E(CDIH)=1370.387 | | E(NOE )=8443.833 E(PLAN)=221.527 | ------------------------------------------------------------------------------- NBONDS: found 12489 intra-atom interactions NBONDS: found 12524 intra-atom interactions NBONDS: found 12552 intra-atom interactions NBONDS: found 12633 intra-atom interactions NBONDS: found 12658 intra-atom interactions NBONDS: found 12661 intra-atom interactions NBONDS: found 12669 intra-atom interactions NBONDS: found 12654 intra-atom interactions NBONDS: found 12688 intra-atom interactions NBONDS: found 12706 intra-atom interactions NBONDS: found 12719 intra-atom interactions NBONDS: found 12762 intra-atom interactions NBONDS: found 12800 intra-atom interactions NBONDS: found 12821 intra-atom interactions NBONDS: found 12897 intra-atom interactions NBONDS: found 12899 intra-atom interactions NBONDS: found 12925 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=32358.689 E(kin)=7410.909 temperature=3672.416 | | Etotal =24947.780 grad(E)=115.145 E(BOND)=3746.129 E(ANGL)=6429.751 | | E(DIHE)=0.000 E(IMPR)=4385.727 E(VDW )=463.502 E(CDIH)=1246.627 | | E(NOE )=8455.700 E(PLAN)=220.346 | ------------------------------------------------------------------------------- NBONDS: found 12947 intra-atom interactions NBONDS: found 13003 intra-atom interactions NBONDS: found 13038 intra-atom interactions NBONDS: found 13089 intra-atom interactions NBONDS: found 13111 intra-atom interactions NBONDS: found 13129 intra-atom interactions NBONDS: found 13149 intra-atom interactions NBONDS: found 13148 intra-atom interactions NBONDS: found 13164 intra-atom interactions NBONDS: found 13169 intra-atom interactions NBONDS: found 13147 intra-atom interactions NBONDS: found 13141 intra-atom interactions NBONDS: found 13108 intra-atom interactions NBONDS: found 13079 intra-atom interactions NBONDS: found 13095 intra-atom interactions NBONDS: found 13141 intra-atom interactions NBONDS: found 13164 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=29753.023 E(kin)=6523.231 temperature=3232.535 | | Etotal =23229.791 grad(E)=106.892 E(BOND)=3334.142 E(ANGL)=6433.524 | | E(DIHE)=0.000 E(IMPR)=3028.362 E(VDW )=481.546 E(CDIH)=1301.474 | | E(NOE )=8420.378 E(PLAN)=230.365 | ------------------------------------------------------------------------------- NBONDS: found 13165 intra-atom interactions NBONDS: found 13175 intra-atom interactions NBONDS: found 13240 intra-atom interactions NBONDS: found 13267 intra-atom interactions NBONDS: found 13299 intra-atom interactions NBONDS: found 13267 intra-atom interactions NBONDS: found 13282 intra-atom interactions NBONDS: found 13291 intra-atom interactions NBONDS: found 13276 intra-atom interactions NBONDS: found 13263 intra-atom interactions NBONDS: found 13288 intra-atom interactions NBONDS: found 13288 intra-atom interactions NBONDS: found 13314 intra-atom interactions NBONDS: found 13301 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=29051.170 E(kin)=6502.014 temperature=3222.021 | | Etotal =22549.155 grad(E)=117.671 E(BOND)=3224.546 E(ANGL)=6069.253 | | E(DIHE)=0.000 E(IMPR)=2853.864 E(VDW )=484.741 E(CDIH)=1344.970 | | E(NOE )=8305.564 E(PLAN)=266.218 | ------------------------------------------------------------------------------- NBONDS: found 13276 intra-atom interactions NBONDS: found 13334 intra-atom interactions NBONDS: found 13363 intra-atom interactions NBONDS: found 13382 intra-atom interactions NBONDS: found 13374 intra-atom interactions NBONDS: found 13397 intra-atom interactions NBONDS: found 13343 intra-atom interactions NBONDS: found 13402 intra-atom interactions NBONDS: found 13443 intra-atom interactions NBONDS: found 13410 intra-atom interactions NBONDS: found 13400 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=28149.707 E(kin)=6209.822 temperature=3077.227 | | Etotal =21939.886 grad(E)=100.902 E(BOND)=3046.076 E(ANGL)=5948.056 | | E(DIHE)=0.000 E(IMPR)=2750.556 E(VDW )=493.935 E(CDIH)=1321.851 | | E(NOE )=8176.668 E(PLAN)=202.744 | ------------------------------------------------------------------------------- NBONDS: found 13445 intra-atom interactions NBONDS: found 13432 intra-atom interactions NBONDS: found 13449 intra-atom interactions NBONDS: found 13395 intra-atom interactions NBONDS: found 13403 intra-atom interactions NBONDS: found 13394 intra-atom interactions NBONDS: found 13376 intra-atom interactions NBONDS: found 13372 intra-atom interactions NBONDS: found 13380 intra-atom interactions NBONDS: found 13392 intra-atom interactions NBONDS: found 13387 intra-atom interactions NBONDS: found 13381 intra-atom interactions NBONDS: found 13394 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=29079.549 E(kin)=6746.562 temperature=3343.205 | | Etotal =22332.987 grad(E)=102.654 E(BOND)=3610.847 E(ANGL)=6019.971 | | E(DIHE)=0.000 E(IMPR)=3309.469 E(VDW )=498.280 E(CDIH)=1079.223 | | E(NOE )=7575.018 E(PLAN)=240.178 | ------------------------------------------------------------------------------- NBONDS: found 13393 intra-atom interactions NBONDS: found 13432 intra-atom interactions NBONDS: found 13440 intra-atom interactions NBONDS: found 13452 intra-atom interactions NBONDS: found 13447 intra-atom interactions NBONDS: found 13460 intra-atom interactions NBONDS: found 13508 intra-atom interactions NBONDS: found 13543 intra-atom interactions NBONDS: found 13516 intra-atom interactions NBONDS: found 13499 intra-atom interactions NBONDS: found 13487 intra-atom interactions NBONDS: found 13540 intra-atom interactions NBONDS: found 13541 intra-atom interactions NBONDS: found 13532 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=28620.350 E(kin)=6448.254 temperature=3195.381 | | Etotal =22172.096 grad(E)=108.953 E(BOND)=3571.406 E(ANGL)=5758.293 | | E(DIHE)=0.000 E(IMPR)=2953.113 E(VDW )=495.668 E(CDIH)=1332.382 | | E(NOE )=7837.272 E(PLAN)=223.962 | ------------------------------------------------------------------------------- NBONDS: found 13524 intra-atom interactions NBONDS: found 13522 intra-atom interactions NBONDS: found 13505 intra-atom interactions NBONDS: found 13488 intra-atom interactions NBONDS: found 13494 intra-atom interactions NBONDS: found 13559 intra-atom interactions NBONDS: found 13556 intra-atom interactions CENMAS: Information about center of free masses position [A] : 0.00002 0.00001 -0.00003 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 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] : 0.00002 0.00001 -0.00003 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00002 0.00001 -0.00003 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 12286 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=40720.041 E(kin)=6377.772 temperature=3160.454 | | Etotal =34342.269 grad(E)=209.806 E(BOND)=6330.897 E(ANGL)=12515.745 | | E(DIHE)=0.000 E(IMPR)=6383.145 E(VDW )=95.909 E(CDIH)=1026.353 | | E(NOE )=7797.447 E(PLAN)=192.774 | ------------------------------------------------------------------------------- NBONDS: found 12267 intra-atom interactions NBONDS: found 12240 intra-atom interactions NBONDS: found 12214 intra-atom interactions NBONDS: found 12263 intra-atom interactions NBONDS: found 12308 intra-atom interactions NBONDS: found 12348 intra-atom interactions NBONDS: found 12353 intra-atom interactions NBONDS: found 12385 intra-atom interactions NBONDS: found 12422 intra-atom interactions NBONDS: found 12461 intra-atom interactions NBONDS: found 12497 intra-atom interactions NBONDS: found 12557 intra-atom interactions NBONDS: found 12549 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=34603.970 E(kin)=6555.830 temperature=3248.689 | | Etotal =28048.140 grad(E)=145.399 E(BOND)=3410.217 E(ANGL)=7905.690 | | E(DIHE)=0.000 E(IMPR)=4121.418 E(VDW )=104.356 E(CDIH)=1535.068 | | E(NOE )=10551.593 E(PLAN)=419.798 | ------------------------------------------------------------------------------- NBONDS: found 12538 intra-atom interactions NBONDS: found 12560 intra-atom interactions NBONDS: found 12597 intra-atom interactions NBONDS: found 12670 intra-atom interactions NBONDS: found 12765 intra-atom interactions NBONDS: found 12808 intra-atom interactions NBONDS: found 12877 intra-atom interactions NBONDS: found 12881 intra-atom interactions NBONDS: found 12833 intra-atom interactions NBONDS: found 12859 intra-atom interactions NBONDS: found 12865 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=33401.435 E(kin)=5975.986 temperature=2961.352 | | Etotal =27425.449 grad(E)=139.539 E(BOND)=2998.678 E(ANGL)=7937.406 | | E(DIHE)=0.000 E(IMPR)=4371.256 E(VDW )=106.269 E(CDIH)=1277.172 | | E(NOE )=10358.250 E(PLAN)=376.419 | ------------------------------------------------------------------------------- NBONDS: found 12945 intra-atom interactions NBONDS: found 12951 intra-atom interactions NBONDS: found 12980 intra-atom interactions NBONDS: found 12983 intra-atom interactions NBONDS: found 12964 intra-atom interactions NBONDS: found 13029 intra-atom interactions NBONDS: found 13042 intra-atom interactions NBONDS: found 13061 intra-atom interactions NBONDS: found 13053 intra-atom interactions NBONDS: found 13062 intra-atom interactions NBONDS: found 13085 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=32934.252 E(kin)=6334.167 temperature=3138.846 | | Etotal =26600.085 grad(E)=132.121 E(BOND)=3189.157 E(ANGL)=7345.189 | | E(DIHE)=0.000 E(IMPR)=4027.764 E(VDW )=113.513 E(CDIH)=1319.170 | | E(NOE )=10257.077 E(PLAN)=348.216 | ------------------------------------------------------------------------------- NBONDS: found 13067 intra-atom interactions NBONDS: found 13128 intra-atom interactions NBONDS: found 13175 intra-atom interactions NBONDS: found 13222 intra-atom interactions NBONDS: found 13274 intra-atom interactions NBONDS: found 13312 intra-atom interactions NBONDS: found 13304 intra-atom interactions NBONDS: found 13316 intra-atom interactions NBONDS: found 13364 intra-atom interactions NBONDS: found 13402 intra-atom interactions NBONDS: found 13429 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=32651.789 E(kin)=6224.768 temperature=3084.634 | | Etotal =26427.021 grad(E)=124.302 E(BOND)=2669.007 E(ANGL)=7949.437 | | E(DIHE)=0.000 E(IMPR)=4045.285 E(VDW )=119.857 E(CDIH)=1258.512 | | E(NOE )=10051.994 E(PLAN)=332.930 | ------------------------------------------------------------------------------- NBONDS: found 13491 intra-atom interactions NBONDS: found 13552 intra-atom interactions NBONDS: found 13554 intra-atom interactions NBONDS: found 13557 intra-atom interactions NBONDS: found 13591 intra-atom interactions NBONDS: found 13625 intra-atom interactions NBONDS: found 13652 intra-atom interactions NBONDS: found 13628 intra-atom interactions NBONDS: found 13700 intra-atom interactions NBONDS: found 13699 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=33019.587 E(kin)=6611.726 temperature=3276.388 | | Etotal =26407.861 grad(E)=139.292 E(BOND)=3134.571 E(ANGL)=7487.970 | | E(DIHE)=0.000 E(IMPR)=4031.593 E(VDW )=122.093 E(CDIH)=1183.046 | | E(NOE )=10102.508 E(PLAN)=346.081 | ------------------------------------------------------------------------------- NBONDS: found 13742 intra-atom interactions NBONDS: found 13731 intra-atom interactions NBONDS: found 13761 intra-atom interactions NBONDS: found 13773 intra-atom interactions NBONDS: found 13802 intra-atom interactions NBONDS: found 13794 intra-atom interactions NBONDS: found 13850 intra-atom interactions NBONDS: found 13811 intra-atom interactions NBONDS: found 13916 intra-atom interactions NBONDS: found 13947 intra-atom interactions NBONDS: found 13996 intra-atom interactions NBONDS: found 14067 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=32001.880 E(kin)=5882.992 temperature=2915.270 | | Etotal =26118.888 grad(E)=136.227 E(BOND)=3087.365 E(ANGL)=7211.079 | | E(DIHE)=0.000 E(IMPR)=3789.886 E(VDW )=128.373 E(CDIH)=1257.211 | | E(NOE )=10281.744 E(PLAN)=363.229 | ------------------------------------------------------------------------------- NBONDS: found 14122 intra-atom interactions NBONDS: found 14180 intra-atom interactions NBONDS: found 14220 intra-atom interactions NBONDS: found 14351 intra-atom interactions NBONDS: found 14436 intra-atom interactions NBONDS: found 14453 intra-atom interactions NBONDS: found 14509 intra-atom interactions NBONDS: found 14555 intra-atom interactions NBONDS: found 14625 intra-atom interactions NBONDS: found 14656 intra-atom interactions NBONDS: found 14712 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=31556.480 E(kin)=6626.947 temperature=3283.930 | | Etotal =24929.533 grad(E)=125.572 E(BOND)=2652.786 E(ANGL)=6698.077 | | E(DIHE)=0.000 E(IMPR)=3881.739 E(VDW )=137.705 E(CDIH)=1182.695 | | E(NOE )=10001.738 E(PLAN)=374.793 | ------------------------------------------------------------------------------- NBONDS: found 14789 intra-atom interactions NBONDS: found 14808 intra-atom interactions NBONDS: found 14769 intra-atom interactions NBONDS: found 14797 intra-atom interactions NBONDS: found 14754 intra-atom interactions NBONDS: found 14724 intra-atom interactions NBONDS: found 14753 intra-atom interactions NBONDS: found 14761 intra-atom interactions NBONDS: found 14772 intra-atom interactions NBONDS: found 14798 intra-atom interactions NBONDS: found 14809 intra-atom interactions --------------- step= 800 at 1.60000 ps -------------------------------- | E(kin)+E(total)=30985.589 E(kin)=6090.380 temperature=3018.039 | | Etotal =24895.210 grad(E)=128.706 E(BOND)=2993.928 E(ANGL)=6678.609 | | E(DIHE)=0.000 E(IMPR)=4057.161 E(VDW )=142.015 E(CDIH)=1103.984 | | E(NOE )=9599.577 E(PLAN)=319.937 | ------------------------------------------------------------------------------- NBONDS: found 14846 intra-atom interactions NBONDS: found 14879 intra-atom interactions NBONDS: found 14872 intra-atom interactions NBONDS: found 14890 intra-atom interactions NBONDS: found 14864 intra-atom interactions NBONDS: found 14811 intra-atom interactions NBONDS: found 14720 intra-atom interactions NBONDS: found 14719 intra-atom interactions NBONDS: found 14698 intra-atom interactions NBONDS: found 14697 intra-atom interactions NBONDS: found 14673 intra-atom interactions NBONDS: found 14679 intra-atom interactions NBONDS: found 14662 intra-atom interactions NBONDS: found 14607 intra-atom interactions NBONDS: found 14575 intra-atom interactions --------------- step= 900 at 1.80000 ps -------------------------------- | E(kin)+E(total)=32298.170 E(kin)=6345.612 temperature=3144.517 | | Etotal =25952.559 grad(E)=154.202 E(BOND)=3249.522 E(ANGL)=6553.686 | | E(DIHE)=0.000 E(IMPR)=4088.183 E(VDW )=138.376 E(CDIH)=1051.740 | | E(NOE )=10492.217 E(PLAN)=378.836 | ------------------------------------------------------------------------------- NBONDS: found 14603 intra-atom interactions NBONDS: found 14522 intra-atom interactions NBONDS: found 14487 intra-atom interactions NBONDS: found 14413 intra-atom interactions NBONDS: found 14351 intra-atom interactions NBONDS: found 14264 intra-atom interactions NBONDS: found 14258 intra-atom interactions NBONDS: found 14221 intra-atom interactions NBONDS: found 14207 intra-atom interactions NBONDS: found 14248 intra-atom interactions NBONDS: found 14204 intra-atom interactions NBONDS: found 14208 intra-atom interactions NBONDS: found 14208 intra-atom interactions NBONDS: found 14131 intra-atom interactions --------------- step= 1000 at 2.00000 ps -------------------------------- | E(kin)+E(total)=30583.746 E(kin)=6134.598 temperature=3039.951 | | Etotal =24449.149 grad(E)=133.375 E(BOND)=2900.888 E(ANGL)=6284.981 | | E(DIHE)=0.000 E(IMPR)=3464.842 E(VDW )=134.105 E(CDIH)=964.268 | | E(NOE )=10443.173 E(PLAN)=256.893 | ------------------------------------------------------------------------------- NBONDS: found 14153 intra-atom interactions NBONDS: found 14189 intra-atom interactions NBONDS: found 14225 intra-atom interactions NBONDS: found 14208 intra-atom interactions NBONDS: found 14207 intra-atom interactions NBONDS: found 14197 intra-atom interactions NBONDS: found 14221 intra-atom interactions NBONDS: found 14263 intra-atom interactions NBONDS: found 14320 intra-atom interactions NBONDS: found 14348 intra-atom interactions NBONDS: found 14373 intra-atom interactions --------------- step= 1100 at 2.20000 ps -------------------------------- | E(kin)+E(total)=30148.406 E(kin)=6222.664 temperature=3083.591 | | Etotal =23925.742 grad(E)=123.760 E(BOND)=2391.822 E(ANGL)=6220.016 | | E(DIHE)=0.000 E(IMPR)=3293.966 E(VDW )=138.123 E(CDIH)=959.753 | | E(NOE )=10518.164 E(PLAN)=403.898 | ------------------------------------------------------------------------------- NBONDS: found 14414 intra-atom interactions NBONDS: found 14427 intra-atom interactions NBONDS: found 14457 intra-atom interactions NBONDS: found 14556 intra-atom interactions NBONDS: found 14601 intra-atom interactions NBONDS: found 14680 intra-atom interactions NBONDS: found 14701 intra-atom interactions NBONDS: found 14740 intra-atom interactions NBONDS: found 14882 intra-atom interactions NBONDS: found 14997 intra-atom interactions NBONDS: found 15076 intra-atom interactions --------------- step= 1200 at 2.40000 ps -------------------------------- | E(kin)+E(total)=29170.357 E(kin)=6196.634 temperature=3070.692 | | Etotal =22973.724 grad(E)=135.278 E(BOND)=2755.520 E(ANGL)=6686.872 | | E(DIHE)=0.000 E(IMPR)=2708.509 E(VDW )=146.417 E(CDIH)=1258.816 | | E(NOE )=9113.183 E(PLAN)=304.407 | ------------------------------------------------------------------------------- NBONDS: found 15112 intra-atom interactions NBONDS: found 15193 intra-atom interactions NBONDS: found 15312 intra-atom interactions NBONDS: found 15377 intra-atom interactions NBONDS: found 15491 intra-atom interactions NBONDS: found 15668 intra-atom interactions NBONDS: found 15874 intra-atom interactions NBONDS: found 16007 intra-atom interactions NBONDS: found 16117 intra-atom interactions --------------- step= 1300 at 2.60000 ps -------------------------------- | E(kin)+E(total)=29125.444 E(kin)=6098.266 temperature=3021.947 | | Etotal =23027.178 grad(E)=125.671 E(BOND)=2999.140 E(ANGL)=6969.370 | | E(DIHE)=0.000 E(IMPR)=2712.355 E(VDW )=161.799 E(CDIH)=1296.422 | | E(NOE )=8573.012 E(PLAN)=315.080 | ------------------------------------------------------------------------------- NBONDS: found 16257 intra-atom interactions NBONDS: found 16385 intra-atom interactions NBONDS: found 16495 intra-atom interactions NBONDS: found 16583 intra-atom interactions NBONDS: found 16748 intra-atom interactions NBONDS: found 16861 intra-atom interactions NBONDS: found 17028 intra-atom interactions NBONDS: found 17236 intra-atom interactions NBONDS: found 17370 intra-atom interactions NBONDS: found 17496 intra-atom interactions --------------- step= 1400 at 2.80000 ps -------------------------------- | E(kin)+E(total)=28734.204 E(kin)=6140.117 temperature=3042.686 | | Etotal =22594.087 grad(E)=127.455 E(BOND)=2772.485 E(ANGL)=6599.141 | | E(DIHE)=0.000 E(IMPR)=2946.852 E(VDW )=182.557 E(CDIH)=1329.681 | | E(NOE )=8474.200 E(PLAN)=289.171 | ------------------------------------------------------------------------------- NBONDS: found 17691 intra-atom interactions NBONDS: found 17766 intra-atom interactions NBONDS: found 17879 intra-atom interactions NBONDS: found 17965 intra-atom interactions NBONDS: found 17979 intra-atom interactions NBONDS: found 18086 intra-atom interactions NBONDS: found 18125 intra-atom interactions NBONDS: found 18173 intra-atom interactions NBONDS: found 18297 intra-atom interactions NBONDS: found 18441 intra-atom interactions --------------- step= 1500 at 3.00000 ps -------------------------------- | E(kin)+E(total)=28930.494 E(kin)=5957.883 temperature=2952.381 | | Etotal =22972.611 grad(E)=126.067 E(BOND)=2744.571 E(ANGL)=6261.646 | | E(DIHE)=0.000 E(IMPR)=3261.646 E(VDW )=200.918 E(CDIH)=1519.012 | | E(NOE )=8675.518 E(PLAN)=309.300 | ------------------------------------------------------------------------------- NBONDS: found 18573 intra-atom interactions NBONDS: found 18665 intra-atom interactions NBONDS: found 18787 intra-atom interactions NBONDS: found 18863 intra-atom interactions NBONDS: found 18948 intra-atom interactions NBONDS: found 19020 intra-atom interactions NBONDS: found 19063 intra-atom interactions NBONDS: found 19125 intra-atom interactions NBONDS: found 19221 intra-atom interactions --------------- step= 1600 at 3.20000 ps -------------------------------- | E(kin)+E(total)=29022.299 E(kin)=5816.383 temperature=2882.262 | | Etotal =23205.916 grad(E)=126.212 E(BOND)=2788.240 E(ANGL)=6752.431 | | E(DIHE)=0.000 E(IMPR)=2826.844 E(VDW )=218.256 E(CDIH)=1244.752 | | E(NOE )=9075.971 E(PLAN)=299.422 | ------------------------------------------------------------------------------- NBONDS: found 19240 intra-atom interactions NBONDS: found 19238 intra-atom interactions NBONDS: found 19256 intra-atom interactions NBONDS: found 19127 intra-atom interactions NBONDS: found 19047 intra-atom interactions NBONDS: found 19008 intra-atom interactions NBONDS: found 19012 intra-atom interactions NBONDS: found 19006 intra-atom interactions NBONDS: found 18991 intra-atom interactions --------------- step= 1700 at 3.40000 ps -------------------------------- | E(kin)+E(total)=29282.832 E(kin)=6078.818 temperature=3012.309 | | Etotal =23204.014 grad(E)=123.675 E(BOND)=2906.294 E(ANGL)=6449.605 | | E(DIHE)=0.000 E(IMPR)=3138.163 E(VDW )=211.764 E(CDIH)=1261.876 | | E(NOE )=8968.130 E(PLAN)=268.181 | ------------------------------------------------------------------------------- NBONDS: found 19036 intra-atom interactions NBONDS: found 19083 intra-atom interactions NBONDS: found 19057 intra-atom interactions NBONDS: found 19092 intra-atom interactions NBONDS: found 19100 intra-atom interactions NBONDS: found 19056 intra-atom interactions NBONDS: found 19051 intra-atom interactions NBONDS: found 19040 intra-atom interactions NBONDS: found 18989 intra-atom interactions --------------- step= 1800 at 3.60000 ps -------------------------------- | E(kin)+E(total)=29330.998 E(kin)=6312.223 temperature=3127.972 | | Etotal =23018.774 grad(E)=122.281 E(BOND)=2715.799 E(ANGL)=6471.744 | | E(DIHE)=0.000 E(IMPR)=2984.037 E(VDW )=214.590 E(CDIH)=1133.931 | | E(NOE )=9244.826 E(PLAN)=253.849 | ------------------------------------------------------------------------------- NBONDS: found 18922 intra-atom interactions NBONDS: found 18832 intra-atom interactions NBONDS: found 18795 intra-atom interactions NBONDS: found 18782 intra-atom interactions NBONDS: found 18723 intra-atom interactions NBONDS: found 18719 intra-atom interactions NBONDS: found 18654 intra-atom interactions NBONDS: found 18576 intra-atom interactions NBONDS: found 18621 intra-atom interactions NBONDS: found 18616 intra-atom interactions --------------- step= 1900 at 3.80000 ps -------------------------------- | E(kin)+E(total)=28838.526 E(kin)=6079.315 temperature=3012.556 | | Etotal =22759.211 grad(E)=123.509 E(BOND)=2746.277 E(ANGL)=6116.042 | | E(DIHE)=0.000 E(IMPR)=2908.933 E(VDW )=209.617 E(CDIH)=1014.785 | | E(NOE )=9412.677 E(PLAN)=350.880 | ------------------------------------------------------------------------------- NBONDS: found 18608 intra-atom interactions NBONDS: found 18616 intra-atom interactions NBONDS: found 18622 intra-atom interactions NBONDS: found 18645 intra-atom interactions NBONDS: found 18602 intra-atom interactions NBONDS: found 18524 intra-atom interactions NBONDS: found 18517 intra-atom interactions NBONDS: found 18374 intra-atom interactions NBONDS: found 18306 intra-atom interactions NBONDS: found 18220 intra-atom interactions --------------- step= 2000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=28955.266 E(kin)=6238.451 temperature=3091.414 | | Etotal =22716.815 grad(E)=122.175 E(BOND)=2666.986 E(ANGL)=6034.416 | | E(DIHE)=0.000 E(IMPR)=3397.088 E(VDW )=201.885 E(CDIH)=1006.515 | | E(NOE )=9085.967 E(PLAN)=323.958 | ------------------------------------------------------------------------------- NBONDS: found 18154 intra-atom interactions NBONDS: found 18068 intra-atom interactions NBONDS: found 18048 intra-atom interactions NBONDS: found 18001 intra-atom interactions NBONDS: found 17950 intra-atom interactions NBONDS: found 17835 intra-atom interactions NBONDS: found 17819 intra-atom interactions NBONDS: found 17775 intra-atom interactions --------------- step= 2100 at 4.20000 ps -------------------------------- | E(kin)+E(total)=28954.890 E(kin)=5698.405 temperature=2823.799 | | Etotal =23256.486 grad(E)=130.187 E(BOND)=2833.197 E(ANGL)=6118.710 | | E(DIHE)=0.000 E(IMPR)=3152.179 E(VDW )=192.445 E(CDIH)=910.208 | | E(NOE )=9682.524 E(PLAN)=367.224 | ------------------------------------------------------------------------------- NBONDS: found 17728 intra-atom interactions NBONDS: found 17660 intra-atom interactions NBONDS: found 17520 intra-atom interactions NBONDS: found 17438 intra-atom interactions NBONDS: found 17282 intra-atom interactions NBONDS: found 17234 intra-atom interactions NBONDS: found 17201 intra-atom interactions NBONDS: found 17188 intra-atom interactions NBONDS: found 17183 intra-atom interactions NBONDS: found 17177 intra-atom interactions NBONDS: found 17182 intra-atom interactions NBONDS: found 17141 intra-atom interactions --------------- step= 2200 at 4.40000 ps -------------------------------- | E(kin)+E(total)=31093.716 E(kin)=6960.719 temperature=3449.329 | | Etotal =24132.997 grad(E)=148.442 E(BOND)=3255.013 E(ANGL)=6528.878 | | E(DIHE)=0.000 E(IMPR)=2990.963 E(VDW )=177.780 E(CDIH)=908.217 | | E(NOE )=9949.876 E(PLAN)=322.269 | ------------------------------------------------------------------------------- NBONDS: found 17125 intra-atom interactions NBONDS: found 17163 intra-atom interactions NBONDS: found 17169 intra-atom interactions NBONDS: found 17141 intra-atom interactions NBONDS: found 17157 intra-atom interactions NBONDS: found 17125 intra-atom interactions NBONDS: found 17143 intra-atom interactions NBONDS: found 17166 intra-atom interactions NBONDS: found 17221 intra-atom interactions NBONDS: found 17283 intra-atom interactions NBONDS: found 17283 intra-atom interactions NBONDS: found 17274 intra-atom interactions NBONDS: found 17254 intra-atom interactions NBONDS: found 17248 intra-atom interactions --------------- step= 2300 at 4.60000 ps -------------------------------- | E(kin)+E(total)=29061.928 E(kin)=6277.345 temperature=3110.688 | | Etotal =22784.583 grad(E)=133.541 E(BOND)=2784.221 E(ANGL)=6033.833 | | E(DIHE)=0.000 E(IMPR)=2353.345 E(VDW )=178.992 E(CDIH)=965.286 | | E(NOE )=10097.068 E(PLAN)=371.838 | ------------------------------------------------------------------------------- NBONDS: found 17236 intra-atom interactions NBONDS: found 17283 intra-atom interactions NBONDS: found 17361 intra-atom interactions NBONDS: found 17392 intra-atom interactions NBONDS: found 17416 intra-atom interactions NBONDS: found 17448 intra-atom interactions NBONDS: found 17499 intra-atom interactions NBONDS: found 17487 intra-atom interactions NBONDS: found 17552 intra-atom interactions NBONDS: found 17553 intra-atom interactions NBONDS: found 17584 intra-atom interactions NBONDS: found 17622 intra-atom interactions NBONDS: found 17630 intra-atom interactions NBONDS: found 17597 intra-atom interactions --------------- step= 2400 at 4.80000 ps -------------------------------- | E(kin)+E(total)=28354.678 E(kin)=5993.435 temperature=2969.999 | | Etotal =22361.243 grad(E)=130.508 E(BOND)=2908.310 E(ANGL)=5802.301 | | E(DIHE)=0.000 E(IMPR)=2337.681 E(VDW )=186.959 E(CDIH)=1092.551 | | E(NOE )=9689.886 E(PLAN)=343.554 | ------------------------------------------------------------------------------- NBONDS: found 17570 intra-atom interactions NBONDS: found 17525 intra-atom interactions NBONDS: found 17506 intra-atom interactions NBONDS: found 17489 intra-atom interactions NBONDS: found 17398 intra-atom interactions NBONDS: found 17329 intra-atom interactions NBONDS: found 17236 intra-atom interactions NBONDS: found 17135 intra-atom interactions NBONDS: found 17148 intra-atom interactions NBONDS: found 17156 intra-atom interactions --------------- step= 2500 at 5.00000 ps -------------------------------- | E(kin)+E(total)=28226.327 E(kin)=6193.840 temperature=3069.308 | | Etotal =22032.487 grad(E)=127.520 E(BOND)=2909.076 E(ANGL)=5972.840 | | E(DIHE)=0.000 E(IMPR)=2149.225 E(VDW )=176.521 E(CDIH)=890.334 | | E(NOE )=9600.665 E(PLAN)=333.827 | ------------------------------------------------------------------------------- NBONDS: found 17110 intra-atom interactions NBONDS: found 17129 intra-atom interactions NBONDS: found 17169 intra-atom interactions NBONDS: found 17220 intra-atom interactions NBONDS: found 17206 intra-atom interactions NBONDS: found 17202 intra-atom interactions NBONDS: found 17233 intra-atom interactions NBONDS: found 17272 intra-atom interactions NBONDS: found 17356 intra-atom interactions NBONDS: found 17465 intra-atom interactions --------------- step= 2600 at 5.20000 ps -------------------------------- | E(kin)+E(total)=28023.999 E(kin)=5842.316 temperature=2895.113 | | Etotal =22181.683 grad(E)=137.165 E(BOND)=2776.424 E(ANGL)=6451.371 | | E(DIHE)=0.000 E(IMPR)=1987.530 E(VDW )=185.267 E(CDIH)=971.797 | | E(NOE )=9447.403 E(PLAN)=361.890 | ------------------------------------------------------------------------------- NBONDS: found 17547 intra-atom interactions NBONDS: found 17672 intra-atom interactions NBONDS: found 17797 intra-atom interactions NBONDS: found 17884 intra-atom interactions NBONDS: found 17959 intra-atom interactions NBONDS: found 18055 intra-atom interactions NBONDS: found 17999 intra-atom interactions NBONDS: found 17967 intra-atom interactions NBONDS: found 17954 intra-atom interactions --------------- step= 2700 at 5.40000 ps -------------------------------- | E(kin)+E(total)=27935.958 E(kin)=6134.617 temperature=3039.960 | | Etotal =21801.341 grad(E)=129.086 E(BOND)=3043.313 E(ANGL)=5804.162 | | E(DIHE)=0.000 E(IMPR)=2085.760 E(VDW )=195.100 E(CDIH)=1085.437 | | E(NOE )=9299.150 E(PLAN)=288.418 | ------------------------------------------------------------------------------- NBONDS: found 17984 intra-atom interactions NBONDS: found 17950 intra-atom interactions NBONDS: found 18051 intra-atom interactions NBONDS: found 18056 intra-atom interactions NBONDS: found 18013 intra-atom interactions NBONDS: found 17985 intra-atom interactions NBONDS: found 18033 intra-atom interactions NBONDS: found 18052 intra-atom interactions NBONDS: found 18090 intra-atom interactions --------------- step= 2800 at 5.60000 ps -------------------------------- | E(kin)+E(total)=27804.676 E(kin)=6131.331 temperature=3038.332 | | Etotal =21673.345 grad(E)=125.091 E(BOND)=2856.106 E(ANGL)=5767.727 | | E(DIHE)=0.000 E(IMPR)=2102.768 E(VDW )=193.628 E(CDIH)=1095.686 | | E(NOE )=9307.944 E(PLAN)=349.486 | ------------------------------------------------------------------------------- NBONDS: found 18130 intra-atom interactions NBONDS: found 18133 intra-atom interactions NBONDS: found 18089 intra-atom interactions NBONDS: found 18162 intra-atom interactions NBONDS: found 18197 intra-atom interactions NBONDS: found 18257 intra-atom interactions NBONDS: found 18439 intra-atom interactions NBONDS: found 18515 intra-atom interactions NBONDS: found 18649 intra-atom interactions --------------- step= 2900 at 5.80000 ps -------------------------------- | E(kin)+E(total)=28012.235 E(kin)=6258.136 temperature=3101.169 | | Etotal =21754.099 grad(E)=122.179 E(BOND)=2582.564 E(ANGL)=5496.981 | | E(DIHE)=0.000 E(IMPR)=2061.955 E(VDW )=210.148 E(CDIH)=1112.622 | | E(NOE )=10037.114 E(PLAN)=252.715 | ------------------------------------------------------------------------------- NBONDS: found 18748 intra-atom interactions NBONDS: found 18780 intra-atom interactions NBONDS: found 18839 intra-atom interactions NBONDS: found 18884 intra-atom interactions NBONDS: found 18897 intra-atom interactions NBONDS: found 18884 intra-atom interactions NBONDS: found 18860 intra-atom interactions NBONDS: found 18864 intra-atom interactions NBONDS: found 18883 intra-atom interactions NBONDS: found 18908 intra-atom interactions NBONDS: found 18955 intra-atom interactions NBONDS: found 18953 intra-atom interactions NBONDS: found 18942 intra-atom interactions NBONDS: found 18961 intra-atom interactions NBONDS: found 18962 intra-atom interactions NBONDS: found 18950 intra-atom interactions NBONDS: found 18899 intra-atom interactions NBONDS: found 18898 intra-atom interactions NBONDS: found 18893 intra-atom interactions NBONDS: found 18878 intra-atom interactions --------------- step= 3000 at 6.00000 ps -------------------------------- | E(kin)+E(total)=33456.399 E(kin)=8267.500 temperature=4096.893 | | Etotal =25188.899 grad(E)=164.886 E(BOND)=4140.305 E(ANGL)=6303.737 | | E(DIHE)=0.000 E(IMPR)=2980.099 E(VDW )=211.711 E(CDIH)=1043.463 | | E(NOE )=10280.330 E(PLAN)=229.255 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00002 0.00001 -0.00003 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 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] : 0.00002 0.00001 -0.00003 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00002 0.00001 -0.00003 velocity [A/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 18867 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=53592.610 E(kin)=8267.500 temperature=4096.893 | | Etotal =45325.111 grad(E)=408.716 E(BOND)=10350.762 E(ANGL)=15759.343 | | E(DIHE)=0.000 E(IMPR)=7450.246 E(VDW )=211.711 E(CDIH)=1043.463 | | E(NOE )=10280.330 E(PLAN)=229.255 | ------------------------------------------------------------------------------- NBONDS: found 18867 intra-atom interactions NBONDS: found 18845 intra-atom interactions NBONDS: found 18829 intra-atom interactions NBONDS: found 18805 intra-atom interactions NBONDS: found 18814 intra-atom interactions NBONDS: found 18829 intra-atom interactions NBONDS: found 18864 intra-atom interactions NBONDS: found 18826 intra-atom interactions NBONDS: found 18841 intra-atom interactions NBONDS: found 18778 intra-atom interactions NBONDS: found 18802 intra-atom interactions NBONDS: found 18822 intra-atom interactions NBONDS: found 18802 intra-atom interactions NBONDS: found 18805 intra-atom interactions NBONDS: found 18785 intra-atom interactions NBONDS: found 18800 intra-atom interactions NBONDS: found 18789 intra-atom interactions NBONDS: found 18768 intra-atom interactions NBONDS: found 18733 intra-atom interactions NBONDS: found 18735 intra-atom interactions NBONDS: found 18742 intra-atom interactions NBONDS: found 18723 intra-atom interactions NBONDS: found 18727 intra-atom interactions NBONDS: found 18693 intra-atom interactions NBONDS: found 18672 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=37527.366 E(kin)=7848.992 temperature=3889.505 | | Etotal =29678.374 grad(E)=292.618 E(BOND)=3203.161 E(ANGL)=8540.009 | | E(DIHE)=0.000 E(IMPR)=2577.888 E(VDW )=211.630 E(CDIH)=1090.786 | | E(NOE )=13705.173 E(PLAN)=349.728 | ------------------------------------------------------------------------------- NBONDS: found 18647 intra-atom interactions NBONDS: found 18710 intra-atom interactions NBONDS: found 18720 intra-atom interactions NBONDS: found 18793 intra-atom interactions NBONDS: found 18798 intra-atom interactions NBONDS: found 18761 intra-atom interactions NBONDS: found 18738 intra-atom interactions NBONDS: found 18724 intra-atom interactions NBONDS: found 18693 intra-atom interactions NBONDS: found 18648 intra-atom interactions NBONDS: found 18607 intra-atom interactions NBONDS: found 18556 intra-atom interactions NBONDS: found 18530 intra-atom interactions NBONDS: found 18528 intra-atom interactions NBONDS: found 18517 intra-atom interactions NBONDS: found 18522 intra-atom interactions NBONDS: found 18544 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=34517.795 E(kin)=6041.962 temperature=2994.046 | | Etotal =28475.833 grad(E)=231.975 E(BOND)=3227.796 E(ANGL)=7187.893 | | E(DIHE)=0.000 E(IMPR)=2169.762 E(VDW )=200.464 E(CDIH)=980.084 | | E(NOE )=14275.310 E(PLAN)=434.525 | ------------------------------------------------------------------------------- NBONDS: found 18539 intra-atom interactions NBONDS: found 18515 intra-atom interactions NBONDS: found 18497 intra-atom interactions NBONDS: found 18481 intra-atom interactions NBONDS: found 18449 intra-atom interactions NBONDS: found 18445 intra-atom interactions NBONDS: found 18417 intra-atom interactions NBONDS: found 18393 intra-atom interactions NBONDS: found 18319 intra-atom interactions NBONDS: found 18318 intra-atom interactions NBONDS: found 18272 intra-atom interactions NBONDS: found 18277 intra-atom interactions NBONDS: found 18224 intra-atom interactions NBONDS: found 18240 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=32410.256 E(kin)=6207.055 temperature=3075.857 | | Etotal =26203.201 grad(E)=198.999 E(BOND)=2888.379 E(ANGL)=6681.996 | | E(DIHE)=0.000 E(IMPR)=2011.408 E(VDW )=197.689 E(CDIH)=960.665 | | E(NOE )=13089.462 E(PLAN)=373.601 | ------------------------------------------------------------------------------- NBONDS: found 18245 intra-atom interactions NBONDS: found 18281 intra-atom interactions NBONDS: found 18236 intra-atom interactions NBONDS: found 18189 intra-atom interactions NBONDS: found 18159 intra-atom interactions NBONDS: found 18124 intra-atom interactions NBONDS: found 18109 intra-atom interactions NBONDS: found 18013 intra-atom interactions NBONDS: found 18012 intra-atom interactions NBONDS: found 17965 intra-atom interactions NBONDS: found 17863 intra-atom interactions NBONDS: found 17794 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=32031.624 E(kin)=5998.822 temperature=2972.668 | | Etotal =26032.802 grad(E)=199.938 E(BOND)=2918.026 E(ANGL)=6273.900 | | E(DIHE)=0.000 E(IMPR)=2032.723 E(VDW )=194.671 E(CDIH)=936.887 | | E(NOE )=13326.581 E(PLAN)=350.015 | ------------------------------------------------------------------------------- NBONDS: found 17742 intra-atom interactions NBONDS: found 17724 intra-atom interactions NBONDS: found 17678 intra-atom interactions NBONDS: found 17662 intra-atom interactions NBONDS: found 17613 intra-atom interactions NBONDS: found 17599 intra-atom interactions NBONDS: found 17593 intra-atom interactions NBONDS: found 17523 intra-atom interactions NBONDS: found 17518 intra-atom interactions NBONDS: found 17543 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=31685.904 E(kin)=6677.807 temperature=3309.134 | | Etotal =25008.097 grad(E)=176.538 E(BOND)=2165.764 E(ANGL)=6130.080 | | E(DIHE)=0.000 E(IMPR)=1873.050 E(VDW )=181.507 E(CDIH)=957.836 | | E(NOE )=13296.011 E(PLAN)=403.849 | ------------------------------------------------------------------------------- NBONDS: found 17523 intra-atom interactions NBONDS: found 17478 intra-atom interactions NBONDS: found 17487 intra-atom interactions NBONDS: found 17426 intra-atom interactions NBONDS: found 17325 intra-atom interactions NBONDS: found 17328 intra-atom interactions NBONDS: found 17330 intra-atom interactions NBONDS: found 17331 intra-atom interactions NBONDS: found 17334 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=31362.709 E(kin)=6429.185 temperature=3185.931 | | Etotal =24933.523 grad(E)=175.839 E(BOND)=2458.536 E(ANGL)=6380.232 | | E(DIHE)=0.000 E(IMPR)=1670.159 E(VDW )=176.349 E(CDIH)=1068.249 | | E(NOE )=12753.283 E(PLAN)=426.716 | ------------------------------------------------------------------------------- NBONDS: found 17372 intra-atom interactions NBONDS: found 17440 intra-atom interactions NBONDS: found 17615 intra-atom interactions NBONDS: found 17657 intra-atom interactions NBONDS: found 17636 intra-atom interactions NBONDS: found 17654 intra-atom interactions NBONDS: found 17751 intra-atom interactions NBONDS: found 17852 intra-atom interactions NBONDS: found 18009 intra-atom interactions NBONDS: found 18093 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=30996.341 E(kin)=6225.516 temperature=3085.004 | | Etotal =24770.825 grad(E)=180.932 E(BOND)=2236.178 E(ANGL)=6610.648 | | E(DIHE)=0.000 E(IMPR)=2089.604 E(VDW )=188.702 E(CDIH)=1243.025 | | E(NOE )=11991.990 E(PLAN)=410.677 | ------------------------------------------------------------------------------- NBONDS: found 18127 intra-atom interactions NBONDS: found 18152 intra-atom interactions NBONDS: found 18166 intra-atom interactions NBONDS: found 18149 intra-atom interactions NBONDS: found 18190 intra-atom interactions CENMAS: Information about center of free masses position [A] : 0.00002 0.00001 -0.00003 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> if ($image=1) then NEXTCD: condition evaluated as true X-PLOR> vector do (store7=x) (all) ! Store first image in stores. SELRPN: 677 atoms have been selected out of 677 X-PLOR> vector do (store8=y) (all) SELRPN: 677 atoms have been selected out of 677 X-PLOR> vector do (store9=z) (all) SELRPN: 677 atoms have been selected out of 677 X-PLOR> vector do (store4=vx) (all) SELRPN: 677 atoms have been selected out of 677 X-PLOR> vector do (store5=vy) (all) SELRPN: 677 atoms have been selected out of 677 X-PLOR> vector do (store6=vz) (all) SELRPN: 677 atoms have been selected out of 677 X-PLOR> end if X-PLOR> X-PLOR>end loop imag X-PLOR>for $image in (1 -1) loop imag FOR LOOP: symbol IMAGE set to -1.00000 (real) X-PLOR> X-PLOR> coordinates initialize end COOR: selected main coordinates initialized X-PLOR> coordinates COOR>REMARK FILENAME="/csb/pbm/0/dcs/ws/xplor/italy2/dg.pdb" COOR>REMARK DATE:16-Aug-96 19:07:57 created by user: COOR>ATOM 1 P GUA 1 13.289 4.494 7.455 1.00 0.00 A COOR>ATOM 2 O1P GUA 1 12.553 1.776 9.957 1.00 0.00 A X-PLOR> X-PLOR> ! END in PDB file X-PLOR> vector do (x=x * $image) (known) SELRPN: 677 atoms have been selected out of 677 X-PLOR> vector identity (store1) (not known) ! Set store1 to unknowns. SELRPN: 0 atoms have been selected out of 677 X-PLOR> X-PLOR> ! Create local ideal geometry by template fitting; X-PLOR> ! this also takes care of unknown atoms. X-PLOR> X-PLOR> coordinates copy end ! Store current coordinates in comparison set. COOR: selected main coordinates copied to comp X-PLOR> coordinates initialize end COOR: selected main coordinates initialized X-PLOR> coordinates COOR>REMARK 5 FILENAME="/sgi/people/dcs/ws/xplor/italy2.4x/template.pdb" COOR>REMARK 5 DATE:27-Apr-96 13:42:54 created by user: COOR>ATOM 1 P GUA A 1 -7.862 1.642 2.093 1.00 0.00 A COOR>ATOM 2 O1P GUA A 1 -9.267 1.385 1.685 1.00 0.00 A X-PLOR> X-PLOR> ! END in PDB file X-PLOR> X-PLOR> set echo=off message=off end R.m.s. diff. between fitted set and comp. set for selected atoms = 2.7281 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.8024 R.m.s. diff. between fitted set and comp. set for selected atoms = 1.9720 R.m.s. diff. between fitted set and comp. set for selected atoms = 1.7703 R.m.s. diff. between fitted set and comp. set for selected atoms = 1.8062 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.0617 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.0593 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.9690 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.1665 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.9446 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.2798 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.0897 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.2749 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.5391 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.4874 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.0986 R.m.s. diff. between fitted set and comp. set for selected atoms = 1.6242 R.m.s. diff. between fitted set and comp. set for selected atoms = 1.9496 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.4766 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.0195 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.6205 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 15495 intra-atom interactions NBONDS: found 15553 intra-atom interactions NBONDS: found 15584 intra-atom interactions NBONDS: found 15649 intra-atom interactions NBONDS: found 15729 intra-atom interactions NBONDS: found 15771 intra-atom interactions --------------- cycle= 10 ------ stepsize= 0.0002 ----------------------- | Etotal =109259.208 grad(E)=346.628 E(BOND)=15840.509 E(VDW )=12577.698 | | E(CDIH)=4269.599 E(NOE )=75978.966 E(PLAN)=592.436 | ------------------------------------------------------------------------------- NBONDS: found 15816 intra-atom interactions NBONDS: found 15801 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0001 ----------------------- | Etotal =60500.587 grad(E)=165.372 E(BOND)=4433.388 E(VDW )=9325.032 | | E(CDIH)=3076.687 E(NOE )=43225.124 E(PLAN)=440.356 | ------------------------------------------------------------------------------- NBONDS: found 15822 intra-atom interactions NBONDS: found 15762 intra-atom interactions --------------- cycle= 30 ------ stepsize= 0.0002 ----------------------- | Etotal =40472.906 grad(E)=120.318 E(BOND)=2231.025 E(VDW )=6398.474 | | E(CDIH)=2480.379 E(NOE )=29046.288 E(PLAN)=316.741 | ------------------------------------------------------------------------------- NBONDS: found 15650 intra-atom interactions NBONDS: found 15495 intra-atom interactions --------------- cycle= 40 ------ stepsize= 0.0002 ----------------------- | Etotal =31937.297 grad(E)=107.877 E(BOND)=1933.187 E(VDW )=4041.774 | | E(CDIH)=2420.795 E(NOE )=23210.510 E(PLAN)=331.031 | ------------------------------------------------------------------------------- NBONDS: found 15392 intra-atom interactions NBONDS: found 15241 intra-atom interactions --------------- cycle= 50 ------ stepsize= 0.0002 ----------------------- | Etotal =25773.838 grad(E)=64.324 E(BOND)=952.738 E(VDW )=3226.995 | | E(CDIH)=2209.092 E(NOE )=19034.436 E(PLAN)=350.578 | ------------------------------------------------------------------------------- NBONDS: found 15098 intra-atom interactions --------------- cycle= 60 ------ stepsize= 0.0002 ----------------------- | Etotal =22645.161 grad(E)=52.856 E(BOND)=747.116 E(VDW )=2797.590 | | E(CDIH)=2091.723 E(NOE )=16673.151 E(PLAN)=335.581 | ------------------------------------------------------------------------------- NBONDS: found 14996 intra-atom interactions NBONDS: found 14844 intra-atom interactions --------------- cycle= 70 ------ stepsize= 0.0002 ----------------------- | Etotal =20148.470 grad(E)=63.840 E(BOND)=663.606 E(VDW )=2174.959 | | E(CDIH)=1950.824 E(NOE )=15035.587 E(PLAN)=323.494 | ------------------------------------------------------------------------------- NBONDS: found 14792 intra-atom interactions --------------- cycle= 80 ------ stepsize= 0.0002 ----------------------- | Etotal =18002.388 grad(E)=47.227 E(BOND)=499.074 E(VDW )=1831.035 | | E(CDIH)=1667.130 E(NOE )=13696.618 E(PLAN)=308.532 | ------------------------------------------------------------------------------- NBONDS: found 14633 intra-atom interactions NBONDS: found 14732 intra-atom interactions --------------- cycle= 90 ------ stepsize= 0.0001 ----------------------- | Etotal =16830.428 grad(E)=28.899 E(BOND)=348.046 E(VDW )=1606.330 | | E(CDIH)=1633.612 E(NOE )=12956.118 E(PLAN)=286.321 | ------------------------------------------------------------------------------- NBONDS: found 14620 intra-atom interactions NBONDS: found 14701 intra-atom interactions --------------- cycle= 100 ------ stepsize= 0.0001 ----------------------- | Etotal =15986.816 grad(E)=42.681 E(BOND)=583.763 E(VDW )=1385.099 | | E(CDIH)=1567.501 E(NOE )=12179.663 E(PLAN)=270.790 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= 0.0000 ----------------------- | Etotal =15686.600 grad(E)=47.018 E(BOND)=396.724 E(VDW )=1330.038 | | E(CDIH)=1701.540 E(NOE )=11997.761 E(PLAN)=260.537 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= 0.0000 ----------------------- | Etotal =15509.626 grad(E)=26.171 E(BOND)=396.720 E(VDW )=1330.056 | | E(CDIH)=1524.487 E(NOE )=11997.821 E(PLAN)=260.542 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= 0.0000 ----------------------- | Etotal =15509.626 grad(E)=26.171 E(BOND)=396.720 E(VDW )=1330.056 | | E(CDIH)=1524.487 E(NOE )=11997.820 E(PLAN)=260.542 | ------------------------------------------------------------------------------- %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 14610 intra-atom interactions NBONDS: found 14577 intra-atom interactions --------------- cycle= 10 ------ stepsize= 0.0001 ----------------------- | Etotal =98906.492 grad(E)=359.396 E(BOND)=12735.980 E(ANGL)=62214.795 | | E(VDW )=3245.774 E(CDIH)=3104.159 E(NOE )=17153.792 E(PLAN)=451.993 | ------------------------------------------------------------------------------- NBONDS: found 14511 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0001 ----------------------- | Etotal =66073.049 grad(E)=163.295 E(BOND)=4428.994 E(ANGL)=33305.735 | | E(VDW )=3696.071 E(CDIH)=3298.778 E(NOE )=20868.312 E(PLAN)=475.158 | ------------------------------------------------------------------------------- NBONDS: found 14475 intra-atom interactions NBONDS: found 14387 intra-atom interactions --------------- cycle= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =56924.012 grad(E)=90.092 E(BOND)=2829.681 E(ANGL)=23909.964 | | E(VDW )=3797.749 E(CDIH)=3360.326 E(NOE )=22571.225 E(PLAN)=455.067 | ------------------------------------------------------------------------------- NBONDS: found 14294 intra-atom interactions --------------- cycle= 40 ------ stepsize= 0.0001 ----------------------- | Etotal =51559.934 grad(E)=95.826 E(BOND)=2846.662 E(ANGL)=20538.341 | | E(VDW )=3422.571 E(CDIH)=3390.018 E(NOE )=20959.530 E(PLAN)=402.812 | ------------------------------------------------------------------------------- NBONDS: found 14176 intra-atom interactions NBONDS: found 14071 intra-atom interactions --------------- cycle= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =46855.657 grad(E)=88.458 E(BOND)=2413.638 E(ANGL)=17135.276 | | E(VDW )=3107.805 E(CDIH)=3496.404 E(NOE )=20321.058 E(PLAN)=381.476 | ------------------------------------------------------------------------------- NBONDS: found 13904 intra-atom interactions --------------- cycle= 60 ------ stepsize= 0.0001 ----------------------- | Etotal =43008.261 grad(E)=68.517 E(BOND)=2117.954 E(ANGL)=15037.819 | | E(VDW )=2805.129 E(CDIH)=3451.103 E(NOE )=19226.333 E(PLAN)=369.922 | ------------------------------------------------------------------------------- NBONDS: found 13813 intra-atom interactions --------------- cycle= 70 ------ stepsize= 0.0001 ----------------------- | Etotal =40402.069 grad(E)=63.143 E(BOND)=2113.579 E(ANGL)=13665.319 | | E(VDW )=2639.006 E(CDIH)=3492.382 E(NOE )=18120.365 E(PLAN)=371.419 | ------------------------------------------------------------------------------- NBONDS: found 13695 intra-atom interactions NBONDS: found 13499 intra-atom interactions --------------- cycle= 80 ------ stepsize= 0.0001 ----------------------- | Etotal =37596.897 grad(E)=64.527 E(BOND)=1792.517 E(ANGL)=12050.896 | | E(VDW )=2582.283 E(CDIH)=3412.638 E(NOE )=17376.035 E(PLAN)=382.527 | ------------------------------------------------------------------------------- NBONDS: found 13377 intra-atom interactions --------------- cycle= 90 ------ stepsize= 0.0001 ----------------------- | Etotal =35454.518 grad(E)=53.537 E(BOND)=1625.367 E(ANGL)=10887.969 | | E(VDW )=2442.272 E(CDIH)=3399.706 E(NOE )=16691.748 E(PLAN)=407.455 | ------------------------------------------------------------------------------- NBONDS: found 13274 intra-atom interactions NBONDS: found 13174 intra-atom interactions --------------- cycle= 100 ------ stepsize= 0.0001 ----------------------- | Etotal =33143.389 grad(E)=70.836 E(BOND)=1528.085 E(ANGL)=10020.363 | | E(VDW )=2243.543 E(CDIH)=3369.526 E(NOE )=15566.047 E(PLAN)=415.825 | ------------------------------------------------------------------------------- NBONDS: found 13115 intra-atom interactions NBONDS: found 13054 intra-atom interactions --------------- cycle= 110 ------ stepsize= 0.0001 ----------------------- | Etotal =30981.077 grad(E)=57.800 E(BOND)=1291.923 E(ANGL)=9425.264 | | E(VDW )=2160.302 E(CDIH)=3237.164 E(NOE )=14420.452 E(PLAN)=445.973 | ------------------------------------------------------------------------------- NBONDS: found 12969 intra-atom interactions --------------- cycle= 120 ------ stepsize= 0.0001 ----------------------- | Etotal =28969.732 grad(E)=57.888 E(BOND)=1189.947 E(ANGL)=8889.454 | | E(VDW )=1872.372 E(CDIH)=3054.763 E(NOE )=13504.838 E(PLAN)=458.358 | ------------------------------------------------------------------------------- NBONDS: found 12869 intra-atom interactions NBONDS: found 12790 intra-atom interactions --------------- cycle= 130 ------ stepsize= 0.0001 ----------------------- | Etotal =27174.255 grad(E)=48.064 E(BOND)=1079.133 E(ANGL)=8210.655 | | E(VDW )=1846.126 E(CDIH)=2956.308 E(NOE )=12660.625 E(PLAN)=421.408 | ------------------------------------------------------------------------------- NBONDS: found 12679 intra-atom interactions --------------- cycle= 140 ------ stepsize= 0.0001 ----------------------- | Etotal =25660.739 grad(E)=47.088 E(BOND)=1013.702 E(ANGL)=7922.556 | | E(VDW )=1801.383 E(CDIH)=2863.258 E(NOE )=11668.449 E(PLAN)=391.391 | ------------------------------------------------------------------------------- NBONDS: found 12557 intra-atom interactions NBONDS: found 12452 intra-atom interactions --------------- cycle= 150 ------ stepsize= 0.0001 ----------------------- | Etotal =24569.834 grad(E)=45.652 E(BOND)=894.207 E(ANGL)=7712.159 | | E(VDW )=1796.014 E(CDIH)=2799.212 E(NOE )=11010.530 E(PLAN)=357.712 | ------------------------------------------------------------------------------- NBONDS: found 12285 intra-atom interactions --------------- cycle= 160 ------ stepsize= 0.0000 ----------------------- | Etotal =23685.873 grad(E)=56.445 E(BOND)=977.028 E(ANGL)=7587.803 | | E(VDW )=1723.580 E(CDIH)=2782.507 E(NOE )=10299.337 E(PLAN)=315.618 | ------------------------------------------------------------------------------- NBONDS: found 12180 intra-atom interactions NBONDS: found 12121 intra-atom interactions --------------- cycle= 170 ------ stepsize= 0.0000 ----------------------- | Etotal =22244.028 grad(E)=50.305 E(BOND)=928.684 E(ANGL)=7298.406 | | E(VDW )=1491.361 E(CDIH)=2639.912 E(NOE )=9589.326 E(PLAN)=296.338 | ------------------------------------------------------------------------------- NBONDS: found 11994 intra-atom interactions --------------- cycle= 180 ------ stepsize= 0.0000 ----------------------- | Etotal =20897.879 grad(E)=43.532 E(BOND)=831.072 E(ANGL)=6800.554 | | E(VDW )=1292.275 E(CDIH)=2429.130 E(NOE )=9264.353 E(PLAN)=280.495 | ------------------------------------------------------------------------------- NBONDS: found 11932 intra-atom interactions --------------- cycle= 190 ------ stepsize= 0.0000 ----------------------- | Etotal =20064.791 grad(E)=35.365 E(BOND)=793.726 E(ANGL)=6511.379 | | E(VDW )=1208.799 E(CDIH)=2357.844 E(NOE )=8937.851 E(PLAN)=255.192 | ------------------------------------------------------------------------------- NBONDS: found 11834 intra-atom interactions NBONDS: found 11795 intra-atom interactions --------------- cycle= 200 ------ stepsize= 0.0000 ----------------------- | Etotal =19362.590 grad(E)=39.627 E(BOND)=789.288 E(ANGL)=6298.491 | | E(VDW )=1167.867 E(CDIH)=2360.341 E(NOE )=8534.112 E(PLAN)=212.491 | ------------------------------------------------------------------------------- NBONDS: found 11751 intra-atom interactions --------------- cycle= 210 ------ stepsize= 0.0000 ----------------------- | Etotal =18576.473 grad(E)=38.236 E(BOND)=757.674 E(ANGL)=6072.930 | | E(VDW )=1080.103 E(CDIH)=2408.463 E(NOE )=8091.324 E(PLAN)=165.981 | ------------------------------------------------------------------------------- NBONDS: found 11681 intra-atom interactions --------------- cycle= 220 ------ stepsize= 0.0000 ----------------------- | Etotal =17935.082 grad(E)=33.306 E(BOND)=723.586 E(ANGL)=5980.191 | | E(VDW )=961.687 E(CDIH)=2396.238 E(NOE )=7735.684 E(PLAN)=137.696 | ------------------------------------------------------------------------------- --------------- cycle= 230 ------ stepsize= 0.0000 ----------------------- | Etotal =17362.872 grad(E)=32.705 E(BOND)=680.308 E(ANGL)=5798.130 | | E(VDW )=939.883 E(CDIH)=2369.363 E(NOE )=7454.750 E(PLAN)=120.438 | ------------------------------------------------------------------------------- NBONDS: found 11630 intra-atom interactions --------------- cycle= 240 ------ stepsize= 0.0000 ----------------------- | Etotal =16928.655 grad(E)=26.169 E(BOND)=682.179 E(ANGL)=5637.891 | | E(VDW )=933.560 E(CDIH)=2375.120 E(NOE )=7197.524 E(PLAN)=102.380 | ------------------------------------------------------------------------------- NBONDS: found 11521 intra-atom interactions --------------- cycle= 250 ------ stepsize= 0.0000 ----------------------- | Etotal =16622.507 grad(E)=24.529 E(BOND)=637.805 E(ANGL)=5563.570 | | E(VDW )=965.536 E(CDIH)=2385.761 E(NOE )=6979.789 E(PLAN)=90.047 | ------------------------------------------------------------------------------- NBONDS: found 11441 intra-atom interactions --------------- cycle= 260 ------ stepsize= 0.0000 ----------------------- | Etotal =16310.944 grad(E)=23.014 E(BOND)=606.848 E(ANGL)=5472.905 | | E(VDW )=979.539 E(CDIH)=2410.490 E(NOE )=6752.232 E(PLAN)=88.930 | ------------------------------------------------------------------------------- NBONDS: found 11363 intra-atom interactions --------------- cycle= 270 ------ stepsize= 0.0000 ----------------------- | Etotal =16066.880 grad(E)=18.978 E(BOND)=584.863 E(ANGL)=5441.462 | | E(VDW )=970.514 E(CDIH)=2437.148 E(NOE )=6542.128 E(PLAN)=90.765 | ------------------------------------------------------------------------------- NBONDS: found 11264 intra-atom interactions --------------- cycle= 280 ------ stepsize= 0.0000 ----------------------- | Etotal =15852.006 grad(E)=22.238 E(BOND)=581.712 E(ANGL)=5416.183 | | E(VDW )=933.261 E(CDIH)=2433.201 E(NOE )=6397.219 E(PLAN)=90.430 | ------------------------------------------------------------------------------- --------------- cycle= 290 ------ stepsize= 0.0000 ----------------------- | Etotal =15564.889 grad(E)=23.163 E(BOND)=567.505 E(ANGL)=5295.972 | | E(VDW )=884.005 E(CDIH)=2435.354 E(NOE )=6291.279 E(PLAN)=90.775 | ------------------------------------------------------------------------------- --------------- cycle= 300 ------ stepsize= 0.0000 ----------------------- | Etotal =15342.166 grad(E)=18.454 E(BOND)=542.417 E(ANGL)=5272.079 | | E(VDW )=829.867 E(CDIH)=2432.912 E(NOE )=6172.590 E(PLAN)=92.300 | ------------------------------------------------------------------------------- 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= 595325370. ASSVEL: maxwell distribution CENMAS: Information about center of free masses position [A] : -0.00002 0.00001 -0.00003 velocity [A/ps] : -0.21767 -0.01592 0.29247 ang. mom. [amu A/ps] : 158179.95594 151525.25932 102326.28974 kin. ener. [Kcal/mol] : 10.77426 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00002 0.00001 -0.00003 velocity [A/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 11195 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=22039.680 E(kin)=5988.899 temperature=2967.751 | | Etotal =16050.781 grad(E)=63.438 E(BOND)=54.242 E(ANGL)=527.208 | | E(DIHE)=0.000 E(IMPR)=5941.662 E(VDW )=829.867 E(CDIH)=2432.912 | | E(NOE )=6172.590 E(PLAN)=92.300 | ------------------------------------------------------------------------------- NBONDS: found 11155 intra-atom interactions NBONDS: found 11142 intra-atom interactions NBONDS: found 11155 intra-atom interactions NBONDS: found 11103 intra-atom interactions NBONDS: found 11087 intra-atom interactions NBONDS: found 11032 intra-atom interactions NBONDS: found 10979 intra-atom interactions NBONDS: found 10939 intra-atom interactions NBONDS: found 10878 intra-atom interactions NBONDS: found 10858 intra-atom interactions NBONDS: found 10803 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=20522.048 E(kin)=7391.834 temperature=3662.964 | | Etotal =13130.214 grad(E)=63.776 E(BOND)=2095.914 E(ANGL)=4133.708 | | E(DIHE)=0.000 E(IMPR)=2055.152 E(VDW )=347.829 E(CDIH)=1114.846 | | E(NOE )=3310.960 E(PLAN)=71.805 | ------------------------------------------------------------------------------- NBONDS: found 10787 intra-atom interactions NBONDS: found 10725 intra-atom interactions NBONDS: found 10683 intra-atom interactions NBONDS: found 10653 intra-atom interactions NBONDS: found 10611 intra-atom interactions NBONDS: found 10584 intra-atom interactions NBONDS: found 10541 intra-atom interactions NBONDS: found 10522 intra-atom interactions NBONDS: found 10466 intra-atom interactions NBONDS: found 10433 intra-atom interactions NBONDS: found 10404 intra-atom interactions NBONDS: found 10412 intra-atom interactions NBONDS: found 10371 intra-atom interactions NBONDS: found 10325 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=17307.606 E(kin)=6870.495 temperature=3404.619 | | Etotal =10437.111 grad(E)=62.656 E(BOND)=2042.998 E(ANGL)=3716.406 | | E(DIHE)=0.000 E(IMPR)=1475.946 E(VDW )=294.521 E(CDIH)=945.229 | | E(NOE )=1872.093 E(PLAN)=89.919 | ------------------------------------------------------------------------------- NBONDS: found 10260 intra-atom interactions NBONDS: found 10241 intra-atom interactions NBONDS: found 10194 intra-atom interactions NBONDS: found 10168 intra-atom interactions NBONDS: found 10156 intra-atom interactions NBONDS: found 10154 intra-atom interactions NBONDS: found 10155 intra-atom interactions NBONDS: found 10158 intra-atom interactions NBONDS: found 10092 intra-atom interactions NBONDS: found 10030 intra-atom interactions NBONDS: found 10000 intra-atom interactions NBONDS: found 9972 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=15106.262 E(kin)=6463.509 temperature=3202.940 | | Etotal =8642.753 grad(E)=60.442 E(BOND)=1850.742 E(ANGL)=3038.614 | | E(DIHE)=0.000 E(IMPR)=1112.245 E(VDW )=156.112 E(CDIH)=835.394 | | E(NOE )=1602.206 E(PLAN)=47.440 | ------------------------------------------------------------------------------- NBONDS: found 9931 intra-atom interactions NBONDS: found 9920 intra-atom interactions NBONDS: found 9890 intra-atom interactions NBONDS: found 9913 intra-atom interactions NBONDS: found 9898 intra-atom interactions NBONDS: found 9911 intra-atom interactions NBONDS: found 9886 intra-atom interactions NBONDS: found 9833 intra-atom interactions NBONDS: found 9856 intra-atom interactions NBONDS: found 9854 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=14089.997 E(kin)=6214.242 temperature=3079.418 | | Etotal =7875.756 grad(E)=59.809 E(BOND)=1845.276 E(ANGL)=2707.239 | | E(DIHE)=0.000 E(IMPR)=890.829 E(VDW )=234.770 E(CDIH)=482.869 | | E(NOE )=1664.315 E(PLAN)=50.458 | ------------------------------------------------------------------------------- NBONDS: found 9852 intra-atom interactions NBONDS: found 9860 intra-atom interactions NBONDS: found 9824 intra-atom interactions NBONDS: found 9797 intra-atom interactions NBONDS: found 9803 intra-atom interactions NBONDS: found 9850 intra-atom interactions NBONDS: found 9821 intra-atom interactions NBONDS: found 9809 intra-atom interactions NBONDS: found 9785 intra-atom interactions NBONDS: found 9780 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=13403.665 E(kin)=6641.528 temperature=3291.156 | | Etotal =6762.136 grad(E)=58.325 E(BOND)=1671.673 E(ANGL)=2550.778 | | E(DIHE)=0.000 E(IMPR)=816.852 E(VDW )=93.420 E(CDIH)=260.960 | | E(NOE )=1314.196 E(PLAN)=54.257 | ------------------------------------------------------------------------------- NBONDS: found 9803 intra-atom interactions NBONDS: found 9797 intra-atom interactions NBONDS: found 9794 intra-atom interactions NBONDS: found 9764 intra-atom interactions NBONDS: found 9753 intra-atom interactions NBONDS: found 9744 intra-atom interactions NBONDS: found 9736 intra-atom interactions NBONDS: found 9743 intra-atom interactions NBONDS: found 9771 intra-atom interactions NBONDS: found 9805 intra-atom interactions NBONDS: found 9814 intra-atom interactions NBONDS: found 9843 intra-atom interactions NBONDS: found 9817 intra-atom interactions NBONDS: found 9784 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=12370.992 E(kin)=5906.820 temperature=2927.077 | | Etotal =6464.172 grad(E)=59.936 E(BOND)=1733.998 E(ANGL)=2582.130 | | E(DIHE)=0.000 E(IMPR)=767.886 E(VDW )=90.510 E(CDIH)=136.512 | | E(NOE )=1114.185 E(PLAN)=38.951 | ------------------------------------------------------------------------------- NBONDS: found 9756 intra-atom interactions NBONDS: found 9762 intra-atom interactions NBONDS: found 9698 intra-atom interactions NBONDS: found 9675 intra-atom interactions NBONDS: found 9654 intra-atom interactions NBONDS: found 9670 intra-atom interactions NBONDS: found 9642 intra-atom interactions NBONDS: found 9662 intra-atom interactions NBONDS: found 9675 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=12391.509 E(kin)=6159.011 temperature=3052.049 | | Etotal =6232.498 grad(E)=60.092 E(BOND)=1780.901 E(ANGL)=2317.547 | | E(DIHE)=0.000 E(IMPR)=762.041 E(VDW )=50.080 E(CDIH)=123.405 | | E(NOE )=1124.569 E(PLAN)=73.955 | ------------------------------------------------------------------------------- NBONDS: found 9716 intra-atom interactions NBONDS: found 9661 intra-atom interactions NBONDS: found 9615 intra-atom interactions NBONDS: found 9593 intra-atom interactions NBONDS: found 9565 intra-atom interactions CENMAS: Information about center of free masses position [A] : -0.00002 0.00001 -0.00003 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 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] : -0.00002 0.00001 -0.00003 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00002 0.00001 -0.00003 velocity [A/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 9536 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=17194.295 E(kin)=5986.579 temperature=2966.601 | | Etotal =11207.716 grad(E)=111.370 E(BOND)=3318.839 E(ANGL)=4960.981 | | E(DIHE)=0.000 E(IMPR)=1485.128 E(VDW )=70.421 E(CDIH)=101.528 | | E(NOE )=1184.229 E(PLAN)=86.591 | ------------------------------------------------------------------------------- NBONDS: found 9514 intra-atom interactions NBONDS: found 9490 intra-atom interactions NBONDS: found 9542 intra-atom interactions NBONDS: found 9578 intra-atom interactions NBONDS: found 9582 intra-atom interactions NBONDS: found 9606 intra-atom interactions NBONDS: found 9623 intra-atom interactions NBONDS: found 9581 intra-atom interactions NBONDS: found 9593 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=14081.469 E(kin)=6332.970 temperature=3138.252 | | Etotal =7748.499 grad(E)=87.591 E(BOND)=1992.083 E(ANGL)=3100.653 | | E(DIHE)=0.000 E(IMPR)=1115.928 E(VDW )=65.252 E(CDIH)=118.478 | | E(NOE )=1290.444 E(PLAN)=65.661 | ------------------------------------------------------------------------------- NBONDS: found 9681 intra-atom interactions NBONDS: found 9699 intra-atom interactions NBONDS: found 9668 intra-atom interactions NBONDS: found 9655 intra-atom interactions NBONDS: found 9666 intra-atom interactions NBONDS: found 9671 intra-atom interactions NBONDS: found 9679 intra-atom interactions NBONDS: found 9707 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=13554.859 E(kin)=6133.715 temperature=3039.513 | | Etotal =7421.144 grad(E)=86.612 E(BOND)=1832.625 E(ANGL)=2956.312 | | E(DIHE)=0.000 E(IMPR)=969.599 E(VDW )=78.350 E(CDIH)=162.423 | | E(NOE )=1335.687 E(PLAN)=86.148 | ------------------------------------------------------------------------------- NBONDS: found 9722 intra-atom interactions NBONDS: found 9718 intra-atom interactions NBONDS: found 9721 intra-atom interactions NBONDS: found 9664 intra-atom interactions NBONDS: found 9614 intra-atom interactions NBONDS: found 9624 intra-atom interactions NBONDS: found 9591 intra-atom interactions NBONDS: found 9622 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=13158.281 E(kin)=6295.974 temperature=3119.919 | | Etotal =6862.307 grad(E)=84.852 E(BOND)=1745.962 E(ANGL)=2635.687 | | E(DIHE)=0.000 E(IMPR)=982.345 E(VDW )=99.881 E(CDIH)=202.600 | | E(NOE )=1109.802 E(PLAN)=86.030 | ------------------------------------------------------------------------------- NBONDS: found 9651 intra-atom interactions NBONDS: found 9639 intra-atom interactions NBONDS: found 9632 intra-atom interactions NBONDS: found 9596 intra-atom interactions NBONDS: found 9616 intra-atom interactions NBONDS: found 9614 intra-atom interactions NBONDS: found 9614 intra-atom interactions NBONDS: found 9622 intra-atom interactions NBONDS: found 9620 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=13133.639 E(kin)=6074.962 temperature=3010.399 | | Etotal =7058.677 grad(E)=84.902 E(BOND)=1665.072 E(ANGL)=2964.104 | | E(DIHE)=0.000 E(IMPR)=1027.000 E(VDW )=102.519 E(CDIH)=166.634 | | E(NOE )=1036.685 E(PLAN)=96.662 | ------------------------------------------------------------------------------- NBONDS: found 9605 intra-atom interactions NBONDS: found 9596 intra-atom interactions NBONDS: found 9562 intra-atom interactions NBONDS: found 9601 intra-atom interactions NBONDS: found 9641 intra-atom interactions NBONDS: found 9694 intra-atom interactions NBONDS: found 9669 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=13465.803 E(kin)=5975.067 temperature=2960.896 | | Etotal =7490.736 grad(E)=88.456 E(BOND)=1964.254 E(ANGL)=2875.208 | | E(DIHE)=0.000 E(IMPR)=1055.543 E(VDW )=102.866 E(CDIH)=222.145 | | E(NOE )=1131.626 E(PLAN)=139.095 | ------------------------------------------------------------------------------- NBONDS: found 9715 intra-atom interactions NBONDS: found 9790 intra-atom interactions NBONDS: found 9883 intra-atom interactions NBONDS: found 9921 intra-atom interactions NBONDS: found 9965 intra-atom interactions NBONDS: found 9983 intra-atom interactions NBONDS: found 9979 intra-atom interactions NBONDS: found 9974 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=13345.691 E(kin)=5956.088 temperature=2951.492 | | Etotal =7389.602 grad(E)=87.856 E(BOND)=1822.799 E(ANGL)=2809.769 | | E(DIHE)=0.000 E(IMPR)=982.170 E(VDW )=138.982 E(CDIH)=220.118 | | E(NOE )=1279.529 E(PLAN)=136.236 | ------------------------------------------------------------------------------- NBONDS: found 9992 intra-atom interactions NBONDS: found 10059 intra-atom interactions NBONDS: found 10070 intra-atom interactions NBONDS: found 10114 intra-atom interactions NBONDS: found 10133 intra-atom interactions NBONDS: found 10087 intra-atom interactions NBONDS: found 10059 intra-atom interactions NBONDS: found 10023 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=13345.015 E(kin)=6070.799 temperature=3008.336 | | Etotal =7274.216 grad(E)=86.441 E(BOND)=1964.999 E(ANGL)=2689.569 | | E(DIHE)=0.000 E(IMPR)=932.614 E(VDW )=180.947 E(CDIH)=211.399 | | E(NOE )=1142.576 E(PLAN)=152.113 | ------------------------------------------------------------------------------- NBONDS: found 9985 intra-atom interactions NBONDS: found 9996 intra-atom interactions NBONDS: found 9957 intra-atom interactions NBONDS: found 9916 intra-atom interactions CENMAS: Information about center of free masses position [A] : -0.00002 0.00001 -0.00003 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 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] : -0.00002 0.00001 -0.00003 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00002 0.00001 -0.00003 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based 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 9906 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=14295.108 E(kin)=5982.740 temperature=2964.699 | | Etotal =8312.368 grad(E)=93.808 E(BOND)=1897.493 E(ANGL)=2872.312 | | E(DIHE)=0.000 E(IMPR)=1778.630 E(VDW )=271.210 E(CDIH)=154.197 | | E(NOE )=1201.151 E(PLAN)=137.375 | ------------------------------------------------------------------------------- NBONDS: found 9926 intra-atom interactions NBONDS: found 9944 intra-atom interactions NBONDS: found 9956 intra-atom interactions NBONDS: found 9986 intra-atom interactions NBONDS: found 10030 intra-atom interactions NBONDS: found 10013 intra-atom interactions NBONDS: found 9983 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=13778.113 E(kin)=6223.195 temperature=3083.855 | | Etotal =7554.918 grad(E)=89.619 E(BOND)=1827.842 E(ANGL)=2752.025 | | E(DIHE)=0.000 E(IMPR)=1227.155 E(VDW )=295.394 E(CDIH)=145.203 | | E(NOE )=1150.370 E(PLAN)=156.929 | ------------------------------------------------------------------------------- NBONDS: found 9956 intra-atom interactions NBONDS: found 9986 intra-atom interactions NBONDS: found 9991 intra-atom interactions NBONDS: found 10022 intra-atom interactions NBONDS: found 10014 intra-atom interactions NBONDS: found 9993 intra-atom interactions NBONDS: found 9997 intra-atom interactions NBONDS: found 10060 intra-atom interactions NBONDS: found 10053 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=13426.602 E(kin)=6057.639 temperature=3001.814 | | Etotal =7368.963 grad(E)=91.577 E(BOND)=1888.152 E(ANGL)=2348.733 | | E(DIHE)=0.000 E(IMPR)=1059.154 E(VDW )=300.703 E(CDIH)=265.457 | | E(NOE )=1335.290 E(PLAN)=171.474 | ------------------------------------------------------------------------------- NBONDS: found 10118 intra-atom interactions NBONDS: found 10161 intra-atom interactions NBONDS: found 10175 intra-atom interactions NBONDS: found 10200 intra-atom interactions NBONDS: found 10191 intra-atom interactions NBONDS: found 10152 intra-atom interactions NBONDS: found 10160 intra-atom interactions NBONDS: found 10211 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=13205.711 E(kin)=6099.954 temperature=3022.783 | | Etotal =7105.758 grad(E)=88.353 E(BOND)=1844.462 E(ANGL)=2348.804 | | E(DIHE)=0.000 E(IMPR)=1003.478 E(VDW )=308.988 E(CDIH)=257.367 | | E(NOE )=1261.591 E(PLAN)=81.068 | ------------------------------------------------------------------------------- NBONDS: found 10174 intra-atom interactions NBONDS: found 10129 intra-atom interactions NBONDS: found 10121 intra-atom interactions NBONDS: found 10121 intra-atom interactions NBONDS: found 10148 intra-atom interactions NBONDS: found 10160 intra-atom interactions NBONDS: found 10156 intra-atom interactions NBONDS: found 10168 intra-atom interactions NBONDS: found 10194 intra-atom interactions NBONDS: found 10166 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=13013.164 E(kin)=6030.120 temperature=2988.177 | | Etotal =6983.044 grad(E)=90.707 E(BOND)=1963.430 E(ANGL)=2200.649 | | E(DIHE)=0.000 E(IMPR)=990.606 E(VDW )=304.022 E(CDIH)=200.706 | | E(NOE )=1252.360 E(PLAN)=71.270 | ------------------------------------------------------------------------------- NBONDS: found 10171 intra-atom interactions NBONDS: found 10172 intra-atom interactions NBONDS: found 10196 intra-atom interactions NBONDS: found 10200 intra-atom interactions NBONDS: found 10260 intra-atom interactions NBONDS: found 10275 intra-atom interactions NBONDS: found 10333 intra-atom interactions NBONDS: found 10397 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=13243.121 E(kin)=5917.354 temperature=2932.297 | | Etotal =7325.767 grad(E)=90.557 E(BOND)=1892.544 E(ANGL)=2449.055 | | E(DIHE)=0.000 E(IMPR)=1086.154 E(VDW )=331.891 E(CDIH)=164.357 | | E(NOE )=1252.423 E(PLAN)=149.343 | ------------------------------------------------------------------------------- NBONDS: found 10456 intra-atom interactions NBONDS: found 10542 intra-atom interactions NBONDS: found 10600 intra-atom interactions NBONDS: found 10689 intra-atom interactions NBONDS: found 10756 intra-atom interactions NBONDS: found 10861 intra-atom interactions NBONDS: found 10953 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=13225.689 E(kin)=6169.300 temperature=3057.147 | | Etotal =7056.389 grad(E)=88.801 E(BOND)=1757.990 E(ANGL)=2408.144 | | E(DIHE)=0.000 E(IMPR)=942.932 E(VDW )=359.723 E(CDIH)=202.693 | | E(NOE )=1217.375 E(PLAN)=167.532 | ------------------------------------------------------------------------------- NBONDS: found 10949 intra-atom interactions NBONDS: found 10933 intra-atom interactions NBONDS: found 11027 intra-atom interactions NBONDS: found 11156 intra-atom interactions NBONDS: found 11306 intra-atom interactions NBONDS: found 11456 intra-atom interactions NBONDS: found 11548 intra-atom interactions NBONDS: found 11569 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=13188.477 E(kin)=6064.609 temperature=3005.268 | | Etotal =7123.868 grad(E)=89.732 E(BOND)=1893.894 E(ANGL)=2432.702 | | E(DIHE)=0.000 E(IMPR)=893.105 E(VDW )=398.991 E(CDIH)=204.843 | | E(NOE )=1172.821 E(PLAN)=127.512 | ------------------------------------------------------------------------------- NBONDS: found 11574 intra-atom interactions NBONDS: found 11580 intra-atom interactions NBONDS: found 11563 intra-atom interactions NBONDS: found 11521 intra-atom interactions CENMAS: Information about center of free masses position [A] : -0.00002 0.00001 -0.00003 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 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] : -0.00002 0.00001 -0.00003 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00002 0.00001 -0.00003 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 10222 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=18166.673 E(kin)=6050.359 temperature=2998.207 | | Etotal =12116.314 grad(E)=181.216 E(BOND)=3530.213 E(ANGL)=5069.203 | | E(DIHE)=0.000 E(IMPR)=1873.934 E(VDW )=67.966 E(CDIH)=232.492 | | E(NOE )=1206.885 E(PLAN)=135.621 | ------------------------------------------------------------------------------- NBONDS: found 10280 intra-atom interactions NBONDS: found 10296 intra-atom interactions NBONDS: found 10236 intra-atom interactions NBONDS: found 10255 intra-atom interactions NBONDS: found 10257 intra-atom interactions NBONDS: found 10303 intra-atom interactions NBONDS: found 10376 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=14071.122 E(kin)=6358.983 temperature=3151.143 | | Etotal =7712.139 grad(E)=137.142 E(BOND)=2088.218 E(ANGL)=2964.661 | | E(DIHE)=0.000 E(IMPR)=900.110 E(VDW )=73.196 E(CDIH)=329.513 | | E(NOE )=1224.075 E(PLAN)=132.365 | ------------------------------------------------------------------------------- NBONDS: found 10344 intra-atom interactions NBONDS: found 10322 intra-atom interactions NBONDS: found 10225 intra-atom interactions NBONDS: found 10227 intra-atom interactions NBONDS: found 10270 intra-atom interactions NBONDS: found 10274 intra-atom interactions NBONDS: found 10340 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=13569.464 E(kin)=6234.726 temperature=3089.568 | | Etotal =7334.738 grad(E)=127.958 E(BOND)=1980.887 E(ANGL)=2728.476 | | E(DIHE)=0.000 E(IMPR)=818.474 E(VDW )=75.500 E(CDIH)=228.981 | | E(NOE )=1386.058 E(PLAN)=116.363 | ------------------------------------------------------------------------------- NBONDS: found 10343 intra-atom interactions NBONDS: found 10399 intra-atom interactions NBONDS: found 10437 intra-atom interactions NBONDS: found 10423 intra-atom interactions NBONDS: found 10411 intra-atom interactions NBONDS: found 10364 intra-atom interactions NBONDS: found 10412 intra-atom interactions NBONDS: found 10437 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=13373.413 E(kin)=6034.498 temperature=2990.347 | | Etotal =7338.916 grad(E)=132.673 E(BOND)=2084.788 E(ANGL)=2691.899 | | E(DIHE)=0.000 E(IMPR)=775.641 E(VDW )=73.291 E(CDIH)=268.535 | | E(NOE )=1338.442 E(PLAN)=106.320 | ------------------------------------------------------------------------------- NBONDS: found 10504 intra-atom interactions NBONDS: found 10524 intra-atom interactions NBONDS: found 10547 intra-atom interactions NBONDS: found 10529 intra-atom interactions NBONDS: found 10563 intra-atom interactions NBONDS: found 10619 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=13603.574 E(kin)=6155.709 temperature=3050.412 | | Etotal =7447.865 grad(E)=129.676 E(BOND)=1926.796 E(ANGL)=2779.397 | | E(DIHE)=0.000 E(IMPR)=903.879 E(VDW )=74.260 E(CDIH)=314.296 | | E(NOE )=1343.317 E(PLAN)=105.920 | ------------------------------------------------------------------------------- NBONDS: found 10630 intra-atom interactions NBONDS: found 10625 intra-atom interactions NBONDS: found 10507 intra-atom interactions NBONDS: found 10499 intra-atom interactions NBONDS: found 10445 intra-atom interactions NBONDS: found 10382 intra-atom interactions NBONDS: found 10342 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=13470.837 E(kin)=6076.686 temperature=3011.253 | | Etotal =7394.150 grad(E)=128.883 E(BOND)=1938.219 E(ANGL)=2622.419 | | E(DIHE)=0.000 E(IMPR)=962.579 E(VDW )=68.839 E(CDIH)=309.003 | | E(NOE )=1381.010 E(PLAN)=112.082 | ------------------------------------------------------------------------------- NBONDS: found 10286 intra-atom interactions NBONDS: found 10208 intra-atom interactions NBONDS: found 10187 intra-atom interactions NBONDS: found 10163 intra-atom interactions NBONDS: found 10118 intra-atom interactions NBONDS: found 10095 intra-atom interactions NBONDS: found 10079 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=13338.056 E(kin)=6207.414 temperature=3076.034 | | Etotal =7130.643 grad(E)=129.209 E(BOND)=2043.362 E(ANGL)=2535.802 | | E(DIHE)=0.000 E(IMPR)=661.327 E(VDW )=68.792 E(CDIH)=276.368 | | E(NOE )=1462.819 E(PLAN)=82.173 | ------------------------------------------------------------------------------- NBONDS: found 10081 intra-atom interactions NBONDS: found 10098 intra-atom interactions NBONDS: found 10008 intra-atom interactions NBONDS: found 9988 intra-atom interactions NBONDS: found 9991 intra-atom interactions NBONDS: found 9929 intra-atom interactions NBONDS: found 9929 intra-atom interactions NBONDS: found 9966 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=13176.672 E(kin)=5932.157 temperature=2939.633 | | Etotal =7244.515 grad(E)=130.626 E(BOND)=2167.446 E(ANGL)=2657.241 | | E(DIHE)=0.000 E(IMPR)=709.130 E(VDW )=61.815 E(CDIH)=284.024 | | E(NOE )=1239.973 E(PLAN)=124.885 | ------------------------------------------------------------------------------- NBONDS: found 9945 intra-atom interactions NBONDS: found 10022 intra-atom interactions NBONDS: found 10039 intra-atom interactions NBONDS: found 9940 intra-atom interactions NBONDS: found 9892 intra-atom interactions NBONDS: found 9882 intra-atom interactions --------------- step= 800 at 1.60000 ps -------------------------------- | E(kin)+E(total)=13199.968 E(kin)=5854.833 temperature=2901.316 | | Etotal =7345.135 grad(E)=133.994 E(BOND)=2072.486 E(ANGL)=2528.696 | | E(DIHE)=0.000 E(IMPR)=966.015 E(VDW )=56.527 E(CDIH)=294.238 | | E(NOE )=1307.523 E(PLAN)=119.649 | ------------------------------------------------------------------------------- NBONDS: found 9896 intra-atom interactions NBONDS: found 9851 intra-atom interactions NBONDS: found 9801 intra-atom interactions NBONDS: found 9745 intra-atom interactions NBONDS: found 9740 intra-atom interactions NBONDS: found 9781 intra-atom interactions NBONDS: found 9738 intra-atom interactions --------------- step= 900 at 1.80000 ps -------------------------------- | E(kin)+E(total)=13288.723 E(kin)=6019.124 temperature=2982.729 | | Etotal =7269.599 grad(E)=134.046 E(BOND)=2147.989 E(ANGL)=2463.037 | | E(DIHE)=0.000 E(IMPR)=819.287 E(VDW )=56.426 E(CDIH)=292.054 | | E(NOE )=1389.007 E(PLAN)=101.798 | ------------------------------------------------------------------------------- NBONDS: found 9714 intra-atom interactions NBONDS: found 9630 intra-atom interactions NBONDS: found 9644 intra-atom interactions NBONDS: found 9610 intra-atom interactions NBONDS: found 9493 intra-atom interactions NBONDS: found 9378 intra-atom interactions --------------- step= 1000 at 2.00000 ps -------------------------------- | E(kin)+E(total)=13236.101 E(kin)=5719.508 temperature=2834.256 | | Etotal =7516.593 grad(E)=136.076 E(BOND)=2341.699 E(ANGL)=2661.378 | | E(DIHE)=0.000 E(IMPR)=791.091 E(VDW )=52.309 E(CDIH)=260.536 | | E(NOE )=1289.604 E(PLAN)=119.974 | ------------------------------------------------------------------------------- NBONDS: found 9403 intra-atom interactions NBONDS: found 9418 intra-atom interactions NBONDS: found 9457 intra-atom interactions NBONDS: found 9413 intra-atom interactions NBONDS: found 9310 intra-atom interactions NBONDS: found 9296 intra-atom interactions NBONDS: found 9324 intra-atom interactions --------------- step= 1100 at 2.20000 ps -------------------------------- | E(kin)+E(total)=13301.043 E(kin)=6121.780 temperature=3033.599 | | Etotal =7179.263 grad(E)=131.015 E(BOND)=1856.803 E(ANGL)=2670.877 | | E(DIHE)=0.000 E(IMPR)=896.667 E(VDW )=54.030 E(CDIH)=250.197 | | E(NOE )=1320.058 E(PLAN)=130.632 | ------------------------------------------------------------------------------- NBONDS: found 9395 intra-atom interactions NBONDS: found 9424 intra-atom interactions NBONDS: found 9415 intra-atom interactions NBONDS: found 9454 intra-atom interactions NBONDS: found 9482 intra-atom interactions NBONDS: found 9484 intra-atom interactions NBONDS: found 9478 intra-atom interactions --------------- step= 1200 at 2.40000 ps -------------------------------- | E(kin)+E(total)=13213.204 E(kin)=5827.148 temperature=2887.597 | | Etotal =7386.056 grad(E)=131.793 E(BOND)=2083.029 E(ANGL)=2761.274 | | E(DIHE)=0.000 E(IMPR)=899.778 E(VDW )=58.749 E(CDIH)=266.234 | | E(NOE )=1226.040 E(PLAN)=90.950 | ------------------------------------------------------------------------------- NBONDS: found 9526 intra-atom interactions NBONDS: found 9468 intra-atom interactions NBONDS: found 9413 intra-atom interactions NBONDS: found 9403 intra-atom interactions NBONDS: found 9425 intra-atom interactions NBONDS: found 9461 intra-atom interactions NBONDS: found 9450 intra-atom interactions --------------- step= 1300 at 2.60000 ps -------------------------------- | E(kin)+E(total)=13271.303 E(kin)=6068.678 temperature=3007.285 | | Etotal =7202.625 grad(E)=129.847 E(BOND)=1982.146 E(ANGL)=2648.700 | | E(DIHE)=0.000 E(IMPR)=829.296 E(VDW )=56.369 E(CDIH)=290.367 | | E(NOE )=1275.909 E(PLAN)=119.838 | ------------------------------------------------------------------------------- NBONDS: found 9462 intra-atom interactions NBONDS: found 9520 intra-atom interactions NBONDS: found 9518 intra-atom interactions NBONDS: found 9561 intra-atom interactions NBONDS: found 9549 intra-atom interactions NBONDS: found 9474 intra-atom interactions NBONDS: found 9411 intra-atom interactions --------------- step= 1400 at 2.80000 ps -------------------------------- | E(kin)+E(total)=13337.641 E(kin)=6179.895 temperature=3062.397 | | Etotal =7157.746 grad(E)=125.821 E(BOND)=1929.896 E(ANGL)=2643.118 | | E(DIHE)=0.000 E(IMPR)=743.107 E(VDW )=58.343 E(CDIH)=351.920 | | E(NOE )=1311.723 E(PLAN)=119.639 | ------------------------------------------------------------------------------- NBONDS: found 9376 intra-atom interactions NBONDS: found 9401 intra-atom interactions NBONDS: found 9418 intra-atom interactions NBONDS: found 9433 intra-atom interactions NBONDS: found 9412 intra-atom interactions NBONDS: found 9471 intra-atom interactions NBONDS: found 9454 intra-atom interactions --------------- step= 1500 at 3.00000 ps -------------------------------- | E(kin)+E(total)=13403.694 E(kin)=6169.422 temperature=3057.208 | | Etotal =7234.272 grad(E)=127.679 E(BOND)=1959.891 E(ANGL)=2735.670 | | E(DIHE)=0.000 E(IMPR)=756.529 E(VDW )=61.678 E(CDIH)=396.249 | | E(NOE )=1230.564 E(PLAN)=93.690 | ------------------------------------------------------------------------------- NBONDS: found 9510 intra-atom interactions NBONDS: found 9483 intra-atom interactions NBONDS: found 9467 intra-atom interactions NBONDS: found 9489 intra-atom interactions NBONDS: found 9471 intra-atom interactions NBONDS: found 9425 intra-atom interactions NBONDS: found 9394 intra-atom interactions NBONDS: found 9409 intra-atom interactions --------------- step= 1600 at 3.20000 ps -------------------------------- | E(kin)+E(total)=13321.438 E(kin)=5973.183 temperature=2959.963 | | Etotal =7348.255 grad(E)=134.146 E(BOND)=2077.762 E(ANGL)=2749.924 | | E(DIHE)=0.000 E(IMPR)=797.935 E(VDW )=57.208 E(CDIH)=366.251 | | E(NOE )=1205.780 E(PLAN)=93.395 | ------------------------------------------------------------------------------- NBONDS: found 9433 intra-atom interactions NBONDS: found 9518 intra-atom interactions NBONDS: found 9522 intra-atom interactions NBONDS: found 9525 intra-atom interactions NBONDS: found 9584 intra-atom interactions NBONDS: found 9608 intra-atom interactions --------------- step= 1700 at 3.40000 ps -------------------------------- | E(kin)+E(total)=13303.028 E(kin)=6058.574 temperature=3002.278 | | Etotal =7244.454 grad(E)=130.692 E(BOND)=1971.962 E(ANGL)=2778.763 | | E(DIHE)=0.000 E(IMPR)=745.031 E(VDW )=55.781 E(CDIH)=342.784 | | E(NOE )=1252.636 E(PLAN)=97.499 | ------------------------------------------------------------------------------- NBONDS: found 9639 intra-atom interactions NBONDS: found 9657 intra-atom interactions NBONDS: found 9615 intra-atom interactions NBONDS: found 9570 intra-atom interactions NBONDS: found 9597 intra-atom interactions NBONDS: found 9639 intra-atom interactions NBONDS: found 9700 intra-atom interactions --------------- step= 1800 at 3.60000 ps -------------------------------- | E(kin)+E(total)=13247.697 E(kin)=6271.542 temperature=3107.812 | | Etotal =6976.155 grad(E)=126.766 E(BOND)=1843.786 E(ANGL)=2726.641 | | E(DIHE)=0.000 E(IMPR)=807.749 E(VDW )=53.673 E(CDIH)=316.353 | | E(NOE )=1153.047 E(PLAN)=74.906 | ------------------------------------------------------------------------------- NBONDS: found 9652 intra-atom interactions NBONDS: found 9600 intra-atom interactions NBONDS: found 9595 intra-atom interactions NBONDS: found 9627 intra-atom interactions NBONDS: found 9665 intra-atom interactions NBONDS: found 9683 intra-atom interactions NBONDS: found 9668 intra-atom interactions --------------- step= 1900 at 3.80000 ps -------------------------------- | E(kin)+E(total)=13215.724 E(kin)=5924.492 temperature=2935.835 | | Etotal =7291.232 grad(E)=134.418 E(BOND)=2044.396 E(ANGL)=2850.955 | | E(DIHE)=0.000 E(IMPR)=894.157 E(VDW )=49.460 E(CDIH)=245.434 | | E(NOE )=1157.798 E(PLAN)=49.032 | ------------------------------------------------------------------------------- NBONDS: found 9673 intra-atom interactions NBONDS: found 9687 intra-atom interactions NBONDS: found 9712 intra-atom interactions NBONDS: found 9676 intra-atom interactions NBONDS: found 9586 intra-atom interactions NBONDS: found 9587 intra-atom interactions NBONDS: found 9598 intra-atom interactions --------------- step= 2000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=13126.295 E(kin)=6249.966 temperature=3097.121 | | Etotal =6876.329 grad(E)=129.150 E(BOND)=2092.300 E(ANGL)=2494.352 | | E(DIHE)=0.000 E(IMPR)=710.952 E(VDW )=43.439 E(CDIH)=220.937 | | E(NOE )=1285.746 E(PLAN)=28.603 | ------------------------------------------------------------------------------- NBONDS: found 9558 intra-atom interactions NBONDS: found 9490 intra-atom interactions NBONDS: found 9468 intra-atom interactions NBONDS: found 9446 intra-atom interactions NBONDS: found 9434 intra-atom interactions NBONDS: found 9408 intra-atom interactions NBONDS: found 9422 intra-atom interactions --------------- step= 2100 at 4.20000 ps -------------------------------- | E(kin)+E(total)=13031.197 E(kin)=5844.161 temperature=2896.027 | | Etotal =7187.036 grad(E)=133.291 E(BOND)=2012.091 E(ANGL)=2901.627 | | E(DIHE)=0.000 E(IMPR)=806.421 E(VDW )=42.857 E(CDIH)=243.445 | | E(NOE )=1131.776 E(PLAN)=48.819 | ------------------------------------------------------------------------------- NBONDS: found 9402 intra-atom interactions NBONDS: found 9399 intra-atom interactions NBONDS: found 9457 intra-atom interactions NBONDS: found 9481 intra-atom interactions NBONDS: found 9502 intra-atom interactions NBONDS: found 9503 intra-atom interactions NBONDS: found 9545 intra-atom interactions NBONDS: found 9599 intra-atom interactions --------------- step= 2200 at 4.40000 ps -------------------------------- | E(kin)+E(total)=12936.909 E(kin)=6049.728 temperature=2997.894 | | Etotal =6887.181 grad(E)=129.114 E(BOND)=1797.248 E(ANGL)=2811.164 | | E(DIHE)=0.000 E(IMPR)=812.821 E(VDW )=46.496 E(CDIH)=171.864 | | E(NOE )=1183.555 E(PLAN)=64.032 | ------------------------------------------------------------------------------- NBONDS: found 9611 intra-atom interactions NBONDS: found 9622 intra-atom interactions NBONDS: found 9621 intra-atom interactions NBONDS: found 9604 intra-atom interactions NBONDS: found 9555 intra-atom interactions NBONDS: found 9530 intra-atom interactions NBONDS: found 9534 intra-atom interactions NBONDS: found 9548 intra-atom interactions NBONDS: found 9521 intra-atom interactions NBONDS: found 9511 intra-atom interactions --------------- step= 2300 at 4.60000 ps -------------------------------- | E(kin)+E(total)=11981.029 E(kin)=6120.565 temperature=3032.997 | | Etotal =5860.464 grad(E)=122.532 E(BOND)=1857.510 E(ANGL)=2341.611 | | E(DIHE)=0.000 E(IMPR)=603.479 E(VDW )=47.372 E(CDIH)=108.023 | | E(NOE )=848.994 E(PLAN)=53.475 | ------------------------------------------------------------------------------- NBONDS: found 9485 intra-atom interactions NBONDS: found 9487 intra-atom interactions NBONDS: found 9494 intra-atom interactions NBONDS: found 9537 intra-atom interactions NBONDS: found 9555 intra-atom interactions NBONDS: found 9515 intra-atom interactions NBONDS: found 9565 intra-atom interactions NBONDS: found 9534 intra-atom interactions NBONDS: found 9495 intra-atom interactions --------------- step= 2400 at 4.80000 ps -------------------------------- | E(kin)+E(total)=11741.187 E(kin)=6101.238 temperature=3023.420 | | Etotal =5639.949 grad(E)=125.764 E(BOND)=1891.177 E(ANGL)=2303.837 | | E(DIHE)=0.000 E(IMPR)=599.636 E(VDW )=47.694 E(CDIH)=106.543 | | E(NOE )=648.225 E(PLAN)=42.837 | ------------------------------------------------------------------------------- NBONDS: found 9452 intra-atom interactions NBONDS: found 9455 intra-atom interactions NBONDS: found 9461 intra-atom interactions NBONDS: found 9448 intra-atom interactions NBONDS: found 9512 intra-atom interactions NBONDS: found 9509 intra-atom interactions NBONDS: found 9569 intra-atom interactions NBONDS: found 9508 intra-atom interactions NBONDS: found 9464 intra-atom interactions NBONDS: found 9456 intra-atom interactions --------------- step= 2500 at 5.00000 ps -------------------------------- | E(kin)+E(total)=11786.088 E(kin)=6090.799 temperature=3018.247 | | Etotal =5695.289 grad(E)=124.129 E(BOND)=1873.290 E(ANGL)=2250.719 | | E(DIHE)=0.000 E(IMPR)=672.400 E(VDW )=46.993 E(CDIH)=146.616 | | E(NOE )=664.656 E(PLAN)=40.614 | ------------------------------------------------------------------------------- NBONDS: found 9463 intra-atom interactions NBONDS: found 9464 intra-atom interactions NBONDS: found 9457 intra-atom interactions NBONDS: found 9443 intra-atom interactions NBONDS: found 9471 intra-atom interactions NBONDS: found 9500 intra-atom interactions NBONDS: found 9540 intra-atom interactions NBONDS: found 9552 intra-atom interactions NBONDS: found 9578 intra-atom interactions --------------- step= 2600 at 5.20000 ps -------------------------------- | E(kin)+E(total)=11937.750 E(kin)=6093.452 temperature=3019.561 | | Etotal =5844.298 grad(E)=123.124 E(BOND)=1634.853 E(ANGL)=2441.764 | | E(DIHE)=0.000 E(IMPR)=812.749 E(VDW )=53.101 E(CDIH)=119.528 | | E(NOE )=737.710 E(PLAN)=44.592 | ------------------------------------------------------------------------------- NBONDS: found 9605 intra-atom interactions NBONDS: found 9576 intra-atom interactions NBONDS: found 9555 intra-atom interactions NBONDS: found 9513 intra-atom interactions NBONDS: found 9511 intra-atom interactions NBONDS: found 9497 intra-atom interactions NBONDS: found 9464 intra-atom interactions NBONDS: found 9453 intra-atom interactions NBONDS: found 9466 intra-atom interactions --------------- step= 2700 at 5.40000 ps -------------------------------- | E(kin)+E(total)=11935.118 E(kin)=6072.880 temperature=3009.367 | | Etotal =5862.237 grad(E)=125.437 E(BOND)=1872.176 E(ANGL)=2275.745 | | E(DIHE)=0.000 E(IMPR)=693.323 E(VDW )=51.954 E(CDIH)=147.610 | | E(NOE )=762.215 E(PLAN)=59.214 | ------------------------------------------------------------------------------- NBONDS: found 9465 intra-atom interactions NBONDS: found 9466 intra-atom interactions NBONDS: found 9481 intra-atom interactions NBONDS: found 9470 intra-atom interactions NBONDS: found 9483 intra-atom interactions NBONDS: found 9462 intra-atom interactions NBONDS: found 9411 intra-atom interactions NBONDS: found 9456 intra-atom interactions NBONDS: found 9426 intra-atom interactions --------------- step= 2800 at 5.60000 ps -------------------------------- | E(kin)+E(total)=11997.198 E(kin)=5868.045 temperature=2907.863 | | Etotal =6129.153 grad(E)=126.897 E(BOND)=1873.321 E(ANGL)=2513.207 | | E(DIHE)=0.000 E(IMPR)=773.740 E(VDW )=47.865 E(CDIH)=89.717 | | E(NOE )=781.538 E(PLAN)=49.766 | ------------------------------------------------------------------------------- NBONDS: found 9403 intra-atom interactions NBONDS: found 9375 intra-atom interactions NBONDS: found 9394 intra-atom interactions NBONDS: found 9386 intra-atom interactions NBONDS: found 9343 intra-atom interactions NBONDS: found 9282 intra-atom interactions NBONDS: found 9294 intra-atom interactions --------------- step= 2900 at 5.80000 ps -------------------------------- | E(kin)+E(total)=12139.302 E(kin)=5965.722 temperature=2956.266 | | Etotal =6173.581 grad(E)=125.680 E(BOND)=1848.748 E(ANGL)=2597.221 | | E(DIHE)=0.000 E(IMPR)=674.669 E(VDW )=42.410 E(CDIH)=122.389 | | E(NOE )=841.067 E(PLAN)=47.075 | ------------------------------------------------------------------------------- NBONDS: found 9302 intra-atom interactions NBONDS: found 9314 intra-atom interactions NBONDS: found 9291 intra-atom interactions NBONDS: found 9296 intra-atom interactions NBONDS: found 9276 intra-atom interactions NBONDS: found 9244 intra-atom interactions NBONDS: found 9216 intra-atom interactions NBONDS: found 9189 intra-atom interactions --------------- step= 3000 at 6.00000 ps -------------------------------- | E(kin)+E(total)=11929.284 E(kin)=6033.734 temperature=2989.968 | | Etotal =5895.551 grad(E)=123.252 E(BOND)=1925.306 E(ANGL)=2429.945 | | E(DIHE)=0.000 E(IMPR)=659.081 E(VDW )=38.880 E(CDIH)=105.213 | | E(NOE )=687.417 E(PLAN)=49.709 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00002 0.00001 -0.00003 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 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] : -0.00002 0.00001 -0.00003 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00002 0.00001 -0.00003 velocity [A/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 9185 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=19450.784 E(kin)=6033.734 temperature=2989.968 | | Etotal =13417.050 grad(E)=303.454 E(BOND)=4813.266 E(ANGL)=6074.864 | | E(DIHE)=0.000 E(IMPR)=1647.703 E(VDW )=38.880 E(CDIH)=105.213 | | E(NOE )=687.417 E(PLAN)=49.709 | ------------------------------------------------------------------------------- NBONDS: found 9087 intra-atom interactions NBONDS: found 9048 intra-atom interactions NBONDS: found 9004 intra-atom interactions NBONDS: found 9008 intra-atom interactions NBONDS: found 9040 intra-atom interactions NBONDS: found 8964 intra-atom interactions NBONDS: found 8964 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=13253.131 E(kin)=6672.182 temperature=3306.346 | | Etotal =6580.949 grad(E)=202.123 E(BOND)=2191.373 E(ANGL)=2876.313 | | E(DIHE)=0.000 E(IMPR)=714.833 E(VDW )=35.830 E(CDIH)=173.233 | | E(NOE )=537.026 E(PLAN)=52.340 | ------------------------------------------------------------------------------- NBONDS: found 8965 intra-atom interactions NBONDS: found 9017 intra-atom interactions NBONDS: found 9029 intra-atom interactions NBONDS: found 9035 intra-atom interactions NBONDS: found 9087 intra-atom interactions NBONDS: found 9066 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=12374.259 E(kin)=6235.249 temperature=3089.828 | | Etotal =6139.010 grad(E)=211.477 E(BOND)=2133.328 E(ANGL)=2517.405 | | E(DIHE)=0.000 E(IMPR)=732.812 E(VDW )=35.935 E(CDIH)=178.503 | | E(NOE )=508.744 E(PLAN)=32.283 | ------------------------------------------------------------------------------- NBONDS: found 9030 intra-atom interactions NBONDS: found 8982 intra-atom interactions NBONDS: found 8949 intra-atom interactions NBONDS: found 8956 intra-atom interactions NBONDS: found 8966 intra-atom interactions NBONDS: found 8927 intra-atom interactions NBONDS: found 8889 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=12249.126 E(kin)=6130.552 temperature=3037.946 | | Etotal =6118.573 grad(E)=205.907 E(BOND)=2019.785 E(ANGL)=2605.340 | | E(DIHE)=0.000 E(IMPR)=712.517 E(VDW )=31.625 E(CDIH)=156.263 | | E(NOE )=562.933 E(PLAN)=30.110 | ------------------------------------------------------------------------------- NBONDS: found 8810 intra-atom interactions NBONDS: found 8848 intra-atom interactions NBONDS: found 8841 intra-atom interactions NBONDS: found 8824 intra-atom interactions NBONDS: found 8841 intra-atom interactions NBONDS: found 8863 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=12185.020 E(kin)=6102.291 temperature=3023.942 | | Etotal =6082.728 grad(E)=211.401 E(BOND)=1984.547 E(ANGL)=2667.065 | | E(DIHE)=0.000 E(IMPR)=737.987 E(VDW )=29.338 E(CDIH)=168.035 | | E(NOE )=466.909 E(PLAN)=28.846 | ------------------------------------------------------------------------------- NBONDS: found 8883 intra-atom interactions NBONDS: found 8908 intra-atom interactions NBONDS: found 8940 intra-atom interactions NBONDS: found 8916 intra-atom interactions NBONDS: found 8920 intra-atom interactions NBONDS: found 8871 intra-atom interactions NBONDS: found 8839 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=12184.487 E(kin)=6160.890 temperature=3052.980 | | Etotal =6023.597 grad(E)=208.430 E(BOND)=2030.415 E(ANGL)=2608.599 | | E(DIHE)=0.000 E(IMPR)=700.601 E(VDW )=30.274 E(CDIH)=161.022 | | E(NOE )=452.746 E(PLAN)=39.940 | ------------------------------------------------------------------------------- NBONDS: found 8801 intra-atom interactions NBONDS: found 8829 intra-atom interactions NBONDS: found 8884 intra-atom interactions NBONDS: found 8862 intra-atom interactions NBONDS: found 8886 intra-atom interactions NBONDS: found 8908 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=12177.931 E(kin)=6099.209 temperature=3022.414 | | Etotal =6078.723 grad(E)=210.165 E(BOND)=1942.241 E(ANGL)=2670.304 | | E(DIHE)=0.000 E(IMPR)=775.880 E(VDW )=32.649 E(CDIH)=178.579 | | E(NOE )=463.665 E(PLAN)=15.403 | ------------------------------------------------------------------------------- NBONDS: found 8993 intra-atom interactions NBONDS: found 9033 intra-atom interactions NBONDS: found 9002 intra-atom interactions NBONDS: found 8988 intra-atom interactions NBONDS: found 8945 intra-atom interactions NBONDS: found 8901 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=12107.497 E(kin)=5925.796 temperature=2936.481 | | Etotal =6181.700 grad(E)=212.154 E(BOND)=2154.055 E(ANGL)=2569.275 | | E(DIHE)=0.000 E(IMPR)=758.867 E(VDW )=34.947 E(CDIH)=167.899 | | E(NOE )=472.480 E(PLAN)=24.178 | ------------------------------------------------------------------------------- NBONDS: found 8921 intra-atom interactions NBONDS: found 8918 intra-atom interactions NBONDS: found 8946 intra-atom interactions CENMAS: Information about center of free masses position [A] : -0.00002 0.00001 -0.00003 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> if ($image=1) then NEXTCD: condition evaluated as false X-PLOR> vector do (store7=x) (all) ! Store first image in stores. X-PLOR> vector do (store8=y) (all) X-PLOR> vector do (store9=z) (all) X-PLOR> vector do (store4=vx) (all) X-PLOR> vector do (store5=vy) (all) X-PLOR> vector do (store6=vz) (all) X-PLOR> end if X-PLOR> X-PLOR>end loop imag X-PLOR>for $image in (1 -1) loop imag X-PLOR> X-PLOR> coordinates initialize end X-PLOR> coordinates X-PLOR>REMARK FILENAME="/csb/pbm/0/dcs/ws/xplor/italy2/dg.pdb" X-PLOR>REMARK DATE:16-Aug-96 19:07:57 created by user: X-PLOR>ATOM 1 P GUA 1 13.289 4.494 7.455 1.00 0.00 A X-PLOR>ATOM 2 O1P GUA 1 12.553 1.776 9.957 1.00 0.00 A X-PLOR>ATOM 3 O2P GUA 1 12.832 4.550 8.533 1.00 0.00 A X-PLOR>ATOM 4 O5' GUA 1 11.636 4.221 7.315 1.00 0.00 A X-PLOR>ATOM 5 H5T GUA 1 13.341 3.046 8.449 1.00 0.00 A X-PLOR>ATOM 6 O5T GUA 1 12.552 3.137 8.892 1.00 0.00 A X-PLOR>ATOM 7 C5' GUA 1 11.120 2.535 8.166 1.00 0.00 A X-PLOR>ATOM 8 H5' GUA 1 12.168 4.558 5.403 1.00 0.00 A X-PLOR>ATOM 9 H5'' GUA 1 10.518 4.146 6.414 1.00 0.00 A X-PLOR>ATOM 10 C4' GUA 1 9.543 2.947 7.924 1.00 0.00 A X-PLOR>ATOM 11 H4' GUA 1 12.373 4.322 4.940 1.00 0.00 A X-PLOR>ATOM 12 O4' GUA 1 11.391 1.054 6.949 1.00 0.00 A X-PLOR>ATOM 13 C1' GUA 1 12.148 4.291 4.413 1.00 0.00 A X-PLOR>ATOM 14 H1' GUA 1 11.638 2.406 4.624 1.00 0.00 A X-PLOR>ATOM 15 N9 GUA 1 12.643 1.347 4.493 1.00 0.00 A X-PLOR>ATOM 16 C4 GUA 1 11.486 4.841 3.394 1.00 0.00 A X-PLOR>ATOM 17 N3 GUA 1 11.534 4.108 3.243 1.00 0.00 A X-PLOR>ATOM 18 C2 GUA 1 11.775 3.355 1.675 1.00 0.00 A X-PLOR>ATOM 19 N2 GUA 1 11.541 1.734 2.299 1.00 0.00 A X-PLOR>ATOM 20 H21 GUA 1 11.341 0.118 3.440 1.00 0.00 A X-PLOR>ATOM 21 H22 GUA 1 10.730 3.572 2.090 1.00 0.00 A X-PLOR>ATOM 22 N1 GUA 1 11.200 3.837 1.925 1.00 0.00 A X-PLOR>ATOM 23 H1 GUA 1 10.114 3.285 2.893 1.00 0.00 A X-PLOR>ATOM 24 C6 GUA 1 11.605 4.086 1.989 1.00 0.00 A X-PLOR>ATOM 25 O6 GUA 1 10.843 3.878 1.937 1.00 0.00 A X-PLOR>ATOM 26 C5 GUA 1 13.033 1.831 3.003 1.00 0.00 A X-PLOR>ATOM 27 N7 GUA 1 12.133 4.632 1.766 1.00 0.00 A X-PLOR>ATOM 28 C8 GUA 1 12.239 4.200 4.368 1.00 0.00 A X-PLOR>ATOM 29 H8 GUA 1 11.293 3.831 4.686 1.00 0.00 A X-PLOR>ATOM 30 C2' GUA 1 10.180 1.804 5.259 1.00 0.00 A X-PLOR>ATOM 31 H2' GUA 1 9.690 2.360 5.314 1.00 0.00 A X-PLOR>ATOM 32 O2' GUA 1 10.472 3.449 5.660 1.00 0.00 A X-PLOR>ATOM 33 HO2' GUA 1 10.773 1.667 5.961 1.00 0.00 A X-PLOR>ATOM 34 C3' GUA 1 10.912 1.432 6.462 1.00 0.00 A X-PLOR>ATOM 35 H3' GUA 1 9.443 3.223 5.456 1.00 0.00 A X-PLOR>ATOM 36 O3' GUA 1 10.585 2.487 7.170 1.00 0.00 A X-PLOR>ATOM 37 P GUA 2 9.954 1.666 8.067 1.00 0.00 A X-PLOR>ATOM 38 O1P GUA 2 12.061 2.198 6.761 1.00 0.00 A X-PLOR>ATOM 39 O2P GUA 2 9.631 1.339 9.330 1.00 0.00 A X-PLOR>ATOM 40 O5' GUA 2 10.747 1.307 6.202 1.00 0.00 A X-PLOR>ATOM 41 C5' GUA 2 10.342 1.998 5.327 1.00 0.00 A X-PLOR>ATOM 42 H5' GUA 2 8.837 1.785 6.529 1.00 0.00 A X-PLOR>ATOM 43 H5'' GUA 2 9.933 0.124 6.347 1.00 0.00 A X-PLOR>ATOM 44 C4' GUA 2 8.438 0.524 6.301 1.00 0.00 A X-PLOR>ATOM 45 H4' GUA 2 8.389 0.358 6.144 1.00 0.00 A X-PLOR>ATOM 46 O4' GUA 2 10.253 -0.306 4.697 1.00 0.00 A X-PLOR>ATOM 47 C1' GUA 2 8.613 1.352 5.284 1.00 0.00 A X-PLOR>ATOM 48 H1' GUA 2 8.557 0.716 4.418 1.00 0.00 A X-PLOR>ATOM 49 N9 GUA 2 10.425 -0.570 4.435 1.00 0.00 A X-PLOR>ATOM 50 C4 GUA 2 9.982 2.181 3.519 1.00 0.00 A X-PLOR>ATOM 51 N3 GUA 2 10.025 2.104 1.806 1.00 0.00 A X-PLOR>ATOM 52 C2 GUA 2 9.179 2.201 2.343 1.00 0.00 A X-PLOR>ATOM 53 N2 GUA 2 10.012 -0.115 1.888 1.00 0.00 A X-PLOR>ATOM 54 H21 GUA 2 9.381 -1.634 2.313 1.00 0.00 A X-PLOR>ATOM 55 H22 GUA 2 8.745 -0.682 1.909 1.00 0.00 A X-PLOR>ATOM 56 N1 GUA 2 8.753 1.966 1.510 1.00 0.00 A X-PLOR>ATOM 57 H1 GUA 2 8.055 2.343 1.319 1.00 0.00 A X-PLOR>ATOM 58 C6 GUA 2 9.518 3.320 1.202 1.00 0.00 A X-PLOR>ATOM 59 O6 GUA 2 9.512 3.416 0.970 1.00 0.00 A X-PLOR>ATOM 60 C5 GUA 2 9.615 3.101 3.226 1.00 0.00 A X-PLOR>ATOM 61 N7 GUA 2 9.000 2.636 4.674 1.00 0.00 A X-PLOR>ATOM 62 C8 GUA 2 9.138 2.203 4.528 1.00 0.00 A X-PLOR>ATOM 63 H8 GUA 2 9.005 1.059 4.869 1.00 0.00 A X-PLOR>ATOM 64 C2' GUA 2 8.315 -0.509 5.732 1.00 0.00 A X-PLOR>ATOM 65 H2' GUA 2 7.427 0.032 4.082 1.00 0.00 A X-PLOR>ATOM 66 O2' GUA 2 7.811 0.573 5.099 1.00 0.00 A X-PLOR>ATOM 67 HO2' GUA 2 8.041 0.332 6.104 1.00 0.00 A X-PLOR>ATOM 68 C3' GUA 2 10.203 -0.412 5.478 1.00 0.00 A X-PLOR>ATOM 69 H3' GUA 2 7.294 1.056 5.212 1.00 0.00 A X-PLOR>ATOM 70 O3' GUA 2 8.524 2.043 5.684 1.00 0.00 A X-PLOR>ATOM 71 P CYT 3 8.166 -0.864 7.314 1.00 0.00 A X-PLOR>ATOM 72 O1P CYT 3 8.766 -2.130 6.831 1.00 0.00 A X-PLOR>ATOM 73 O2P CYT 3 7.305 -2.131 7.467 1.00 0.00 A X-PLOR>ATOM 74 O5' CYT 3 7.021 -1.861 6.291 1.00 0.00 A X-PLOR>ATOM 75 C5' CYT 3 7.908 -2.686 6.329 1.00 0.00 A X-PLOR>ATOM 76 H5' CYT 3 7.502 -1.854 5.726 1.00 0.00 A X-PLOR>ATOM 77 H5'' CYT 3 6.811 -2.930 5.784 1.00 0.00 A X-PLOR>ATOM 78 C4' CYT 3 8.176 -4.041 4.829 1.00 0.00 A X-PLOR>ATOM 79 H4' CYT 3 7.042 -3.326 5.263 1.00 0.00 A X-PLOR>ATOM 80 O4' CYT 3 7.915 -3.303 3.244 1.00 0.00 A X-PLOR>ATOM 81 C1' CYT 3 8.023 -2.775 3.831 1.00 0.00 A X-PLOR>ATOM 82 H1' CYT 3 7.172 -2.209 2.943 1.00 0.00 A X-PLOR>ATOM 83 N1 CYT 3 7.199 -1.738 3.459 1.00 0.00 A X-PLOR>ATOM 84 C6 CYT 3 6.639 1.382 3.751 1.00 0.00 A X-PLOR>ATOM 85 H6 CYT 3 7.153 -0.615 3.696 1.00 0.00 A X-PLOR>ATOM 86 C2 CYT 3 8.525 -1.291 3.013 1.00 0.00 A X-PLOR>ATOM 87 O2 CYT 3 8.398 -1.905 1.327 1.00 0.00 A X-PLOR>ATOM 88 N3 CYT 3 7.730 1.225 1.840 1.00 0.00 A X-PLOR>ATOM 89 C4 CYT 3 7.289 1.576 1.928 1.00 0.00 A X-PLOR>ATOM 90 N4 CYT 3 6.886 1.416 1.314 1.00 0.00 A X-PLOR>ATOM 91 H41 CYT 3 5.796 1.698 2.064 1.00 0.00 A X-PLOR>ATOM 92 H42 CYT 3 5.459 1.816 1.134 1.00 0.00 A X-PLOR>ATOM 93 C5 CYT 3 7.601 1.026 4.127 1.00 0.00 A X-PLOR>ATOM 94 H5 CYT 3 6.571 2.071 2.859 1.00 0.00 A X-PLOR>ATOM 95 C2' CYT 3 6.812 -2.851 3.882 1.00 0.00 A X-PLOR>ATOM 96 H2' CYT 3 5.733 -2.095 3.724 1.00 0.00 A X-PLOR>ATOM 97 O2' CYT 3 6.371 -3.227 3.752 1.00 0.00 A X-PLOR>ATOM 98 HO2' CYT 3 6.702 -3.245 4.735 1.00 0.00 A X-PLOR>ATOM 99 C3' CYT 3 6.288 -1.522 4.407 1.00 0.00 A X-PLOR>ATOM 100 H3' CYT 3 6.377 -2.032 4.335 1.00 0.00 A X-PLOR>ATOM 101 O3' CYT 3 7.337 -3.674 4.395 1.00 0.00 A X-PLOR>ATOM 102 P ADE 4 6.010 -4.454 5.920 1.00 0.00 A X-PLOR>ATOM 103 O1P ADE 4 7.344 -5.600 4.809 1.00 0.00 A X-PLOR>ATOM 104 O2P ADE 4 8.658 -6.136 3.790 1.00 0.00 A X-PLOR>ATOM 105 O5' ADE 4 6.217 -5.045 3.705 1.00 0.00 A X-PLOR>ATOM 106 C5' ADE 4 5.483 -4.573 4.739 1.00 0.00 A X-PLOR>ATOM 107 H5' ADE 4 5.964 -4.726 3.705 1.00 0.00 A X-PLOR>ATOM 108 H5'' ADE 4 5.532 -5.795 3.993 1.00 0.00 A X-PLOR>ATOM 109 C4' ADE 4 6.015 -5.548 2.879 1.00 0.00 A X-PLOR>ATOM 110 H4' ADE 4 5.975 -4.841 2.804 1.00 0.00 A X-PLOR>ATOM 111 O4' ADE 4 5.675 -4.318 2.068 1.00 0.00 A X-PLOR>ATOM 112 C1' ADE 4 5.581 -4.003 1.638 1.00 0.00 A X-PLOR>ATOM 113 H1' ADE 4 5.364 -3.560 0.836 1.00 0.00 A X-PLOR>ATOM 114 N9 ADE 4 4.939 -2.644 1.897 1.00 0.00 A X-PLOR>ATOM 115 C4 ADE 4 5.270 -2.505 1.350 1.00 0.00 A X-PLOR>ATOM 116 N3 ADE 4 5.476 -3.147 -0.064 1.00 0.00 A X-PLOR>ATOM 117 C2 ADE 4 5.436 -3.151 -0.952 1.00 0.00 A X-PLOR>ATOM 118 H2 ADE 4 4.729 -2.750 -1.408 1.00 0.00 A X-PLOR>ATOM 119 N1 ADE 4 4.794 -1.258 -0.106 1.00 0.00 A X-PLOR>ATOM 120 C6 ADE 4 5.182 1.190 1.440 1.00 0.00 A X-PLOR>ATOM 121 N6 ADE 4 4.732 1.563 0.252 1.00 0.00 A X-PLOR>ATOM 122 H61 ADE 4 5.207 1.189 0.944 1.00 0.00 A X-PLOR>ATOM 123 H62 ADE 4 3.868 0.905 0.543 1.00 0.00 A X-PLOR>ATOM 124 C5 ADE 4 4.906 -0.463 1.724 1.00 0.00 A X-PLOR>ATOM 125 N7 ADE 4 6.328 -2.360 0.947 1.00 0.00 A X-PLOR>ATOM 126 C8 ADE 4 6.248 -1.878 2.157 1.00 0.00 A X-PLOR>ATOM 127 H8 ADE 4 4.535 -1.260 3.116 1.00 0.00 A X-PLOR>ATOM 128 C2' ADE 4 4.821 -4.788 1.066 1.00 0.00 A X-PLOR>ATOM 129 H2' ADE 4 3.596 -3.595 2.174 1.00 0.00 A X-PLOR>ATOM 130 O2' ADE 4 5.166 -5.182 1.726 1.00 0.00 A X-PLOR>ATOM 131 HO2' ADE 4 4.001 -4.919 3.030 1.00 0.00 A X-PLOR>ATOM 132 C3' ADE 4 5.600 -5.625 1.665 1.00 0.00 A X-PLOR>ATOM 133 H3' ADE 4 4.790 -4.687 2.830 1.00 0.00 A X-PLOR>ATOM 134 O3' ADE 4 4.309 -5.406 3.344 1.00 0.00 A X-PLOR>ATOM 135 P GUA 5 4.470 -6.991 2.702 1.00 0.00 A X-PLOR>ATOM 136 O1P GUA 5 5.054 -7.515 3.009 1.00 0.00 A X-PLOR>ATOM 137 O2P GUA 5 4.267 -7.100 2.730 1.00 0.00 A X-PLOR>ATOM 138 O5' GUA 5 2.125 -5.199 3.718 1.00 0.00 A X-PLOR>ATOM 139 C5' GUA 5 3.741 -5.861 0.571 1.00 0.00 A X-PLOR>ATOM 140 H5' GUA 5 3.507 -5.616 1.438 1.00 0.00 A X-PLOR>ATOM 141 H5'' GUA 5 2.870 -5.775 2.957 1.00 0.00 A X-PLOR>ATOM 142 C4' GUA 5 3.048 -6.694 -0.812 1.00 0.00 A X-PLOR>ATOM 143 H4' GUA 5 3.106 -6.406 0.651 1.00 0.00 A X-PLOR>ATOM 144 O4' GUA 5 1.918 -4.956 1.123 1.00 0.00 A X-PLOR>ATOM 145 C1' GUA 5 2.624 -4.939 -0.267 1.00 0.00 A X-PLOR>ATOM 146 H1' GUA 5 3.050 -4.961 -0.588 1.00 0.00 A X-PLOR>ATOM 147 N9 GUA 5 2.719 -4.000 0.927 1.00 0.00 A X-PLOR>ATOM 148 C4 GUA 5 2.153 -3.005 0.404 1.00 0.00 A X-PLOR>ATOM 149 N3 GUA 5 1.575 -3.006 0.696 1.00 0.00 A X-PLOR>ATOM 150 C2 GUA 5 1.893 -1.924 -2.036 1.00 0.00 A X-PLOR>ATOM 151 N2 GUA 5 1.380 -2.782 -2.983 1.00 0.00 A X-PLOR>ATOM 152 H21 GUA 5 1.623 -2.511 -2.162 1.00 0.00 A X-PLOR>ATOM 153 H22 GUA 5 2.023 -1.872 -1.789 1.00 0.00 A X-PLOR>ATOM 154 N1 GUA 5 2.698 -0.715 -0.548 1.00 0.00 A X-PLOR>ATOM 155 H1 GUA 5 2.043 -0.319 -1.137 1.00 0.00 A X-PLOR>ATOM 156 C6 GUA 5 2.516 0.605 1.299 1.00 0.00 A X-PLOR>ATOM 157 O6 GUA 5 2.030 0.802 1.106 1.00 0.00 A X-PLOR>ATOM 158 C5 GUA 5 1.675 -1.813 1.911 1.00 0.00 A X-PLOR>ATOM 159 N7 GUA 5 2.212 -2.786 1.060 1.00 0.00 A X-PLOR>ATOM 160 C8 GUA 5 2.821 -3.300 1.618 1.00 0.00 A X-PLOR>ATOM 161 H8 GUA 5 2.892 -3.510 1.363 1.00 0.00 A X-PLOR>ATOM 162 C2' GUA 5 2.181 -5.401 -0.403 1.00 0.00 A X-PLOR>ATOM 163 H2' GUA 5 1.291 -4.403 0.292 1.00 0.00 A X-PLOR>ATOM 164 O2' GUA 5 1.771 -5.395 -0.203 1.00 0.00 A X-PLOR>ATOM 165 HO2' GUA 5 1.649 -4.910 1.750 1.00 0.00 A X-PLOR>ATOM 166 C3' GUA 5 2.299 -6.209 0.562 1.00 0.00 A X-PLOR>ATOM 167 H3' GUA 5 1.519 -4.882 0.961 1.00 0.00 A X-PLOR>ATOM 168 O3' GUA 5 2.152 -6.091 0.022 1.00 0.00 A X-PLOR>ATOM 169 P GUA 6 1.366 -7.501 -0.069 1.00 0.00 A X-PLOR>ATOM 170 O1P GUA 6 0.959 -7.909 -0.087 1.00 0.00 A X-PLOR>ATOM 171 O2P GUA 6 1.434 -7.613 -1.089 1.00 0.00 A X-PLOR>ATOM 172 O5' GUA 6 0.002 -6.812 0.371 1.00 0.00 A X-PLOR>ATOM 173 C5' GUA 6 0.103 -6.241 -0.405 1.00 0.00 A X-PLOR>ATOM 174 H5' GUA 6 0.593 -6.205 -0.896 1.00 0.00 A X-PLOR>ATOM 175 H5'' GUA 6 -0.752 -5.853 -0.059 1.00 0.00 A X-PLOR>ATOM 176 C4' GUA 6 -0.298 -5.721 -2.839 1.00 0.00 A X-PLOR>ATOM 177 H4' GUA 6 0.023 -5.963 -2.013 1.00 0.00 A X-PLOR>ATOM 178 O4' GUA 6 -0.283 -4.908 -0.456 1.00 0.00 A X-PLOR>ATOM 179 C1' GUA 6 -0.421 -4.628 -2.807 1.00 0.00 A X-PLOR>ATOM 180 H1' GUA 6 -0.077 -3.632 -2.037 1.00 0.00 A X-PLOR>ATOM 181 N9 GUA 6 -0.441 -3.839 -1.969 1.00 0.00 A X-PLOR>ATOM 182 C4 GUA 6 0.369 -3.619 -3.080 1.00 0.00 A X-PLOR>ATOM 183 N3 GUA 6 -0.787 -2.198 -0.400 1.00 0.00 A X-PLOR>ATOM 184 C2 GUA 6 -0.831 -0.627 -0.360 1.00 0.00 A X-PLOR>ATOM 185 N2 GUA 6 -0.836 -1.070 -3.912 1.00 0.00 A X-PLOR>ATOM 186 H21 GUA 6 -0.739 -1.954 -3.233 1.00 0.00 A X-PLOR>ATOM 187 H22 GUA 6 -0.733 -0.465 -2.226 1.00 0.00 A X-PLOR>ATOM 188 N1 GUA 6 -0.281 -0.584 -0.425 1.00 0.00 A X-PLOR>ATOM 189 H1 GUA 6 0.154 0.311 -1.183 1.00 0.00 A X-PLOR>ATOM 190 C6 GUA 6 0.389 0.454 -0.658 1.00 0.00 A X-PLOR>ATOM 191 O6 GUA 6 0.209 0.761 0.243 1.00 0.00 A X-PLOR>ATOM 192 C5 GUA 6 0.078 -3.622 -3.101 1.00 0.00 A X-PLOR>ATOM 193 N7 GUA 6 -0.041 -1.989 1.811 1.00 0.00 A X-PLOR>ATOM 194 C8 GUA 6 0.521 -4.552 -0.831 1.00 0.00 A X-PLOR>ATOM 195 H8 GUA 6 0.138 -3.468 0.068 1.00 0.00 A X-PLOR>ATOM 196 C2' GUA 6 -0.805 -5.165 -2.564 1.00 0.00 A X-PLOR>ATOM 197 H2' GUA 6 -1.095 -3.896 -1.113 1.00 0.00 A X-PLOR>ATOM 198 O2' GUA 6 -0.930 -4.591 -2.560 1.00 0.00 A X-PLOR>ATOM 199 HO2' GUA 6 -0.363 -4.836 -1.968 1.00 0.00 A X-PLOR>ATOM 200 C3' GUA 6 -0.881 -4.970 -0.160 1.00 0.00 A X-PLOR>ATOM 201 H3' GUA 6 -0.547 -5.090 -1.295 1.00 0.00 A X-PLOR>ATOM 202 O3' GUA 6 -0.826 -6.751 -2.917 1.00 0.00 A X-PLOR>ATOM 203 P GUA 7 -1.897 -7.528 -1.656 1.00 0.00 A X-PLOR>ATOM 204 O1P GUA 7 -1.060 -7.082 -4.387 1.00 0.00 A X-PLOR>ATOM 205 O2P GUA 7 -1.699 -8.192 -2.071 1.00 0.00 A X-PLOR>ATOM 206 O5' GUA 7 -2.321 -6.324 -1.986 1.00 0.00 A X-PLOR>ATOM 207 C5' GUA 7 -2.767 -4.944 -4.416 1.00 0.00 A X-PLOR>ATOM 208 H5' GUA 7 -1.748 -5.196 -2.621 1.00 0.00 A X-PLOR>ATOM 209 H5'' GUA 7 -2.685 -5.123 -2.626 1.00 0.00 A X-PLOR>ATOM 210 C4' GUA 7 -3.527 -4.984 -3.386 1.00 0.00 A X-PLOR>ATOM 211 H4' GUA 7 -2.868 -5.498 -2.323 1.00 0.00 A X-PLOR>ATOM 212 O4' GUA 7 -3.330 -3.827 -3.775 1.00 0.00 A X-PLOR>ATOM 213 C1' GUA 7 -3.187 -3.162 -3.359 1.00 0.00 A X-PLOR>ATOM 214 H1' GUA 7 -3.362 -2.618 -2.935 1.00 0.00 A X-PLOR>ATOM 215 N9 GUA 7 -3.635 -2.712 -2.574 1.00 0.00 A X-PLOR>ATOM 216 C4 GUA 7 -3.206 -2.044 -2.996 1.00 0.00 A X-PLOR>ATOM 217 N3 GUA 7 -2.983 -0.907 -3.151 1.00 0.00 A X-PLOR>ATOM 218 C2 GUA 7 -2.701 -0.126 -3.093 1.00 0.00 A X-PLOR>ATOM 219 N2 GUA 7 -3.238 0.672 -4.667 1.00 0.00 A X-PLOR>ATOM 220 H21 GUA 7 -3.162 -0.270 -4.372 1.00 0.00 A X-PLOR>ATOM 221 H22 GUA 7 -2.411 1.894 -3.642 1.00 0.00 A X-PLOR>ATOM 222 N1 GUA 7 -2.500 1.011 -1.382 1.00 0.00 A X-PLOR>ATOM 223 H1 GUA 7 -1.716 1.083 -1.684 1.00 0.00 A X-PLOR>ATOM 224 C6 GUA 7 -3.096 0.100 -2.781 1.00 0.00 A X-PLOR>ATOM 225 O6 GUA 7 -2.681 0.642 -2.486 1.00 0.00 A X-PLOR>ATOM 226 C5 GUA 7 -2.718 -2.128 -3.966 1.00 0.00 A X-PLOR>ATOM 227 N7 GUA 7 -2.527 -2.780 -3.004 1.00 0.00 A X-PLOR>ATOM 228 C8 GUA 7 -2.773 -3.956 -3.559 1.00 0.00 A X-PLOR>ATOM 229 H8 GUA 7 -2.549 -2.814 0.300 1.00 0.00 A X-PLOR>ATOM 230 C2' GUA 7 -3.320 -3.655 -1.185 1.00 0.00 A X-PLOR>ATOM 231 H2' GUA 7 -3.915 -3.478 -2.392 1.00 0.00 A X-PLOR>ATOM 232 O2' GUA 7 -3.566 -2.652 -3.816 1.00 0.00 A X-PLOR>ATOM 233 HO2' GUA 7 -3.033 -3.865 -3.397 1.00 0.00 A X-PLOR>ATOM 234 C3' GUA 7 -3.988 -4.816 -3.281 1.00 0.00 A X-PLOR>ATOM 235 H3' GUA 7 -3.725 -4.465 -2.031 1.00 0.00 A X-PLOR>ATOM 236 O3' GUA 7 -3.896 -5.215 -2.717 1.00 0.00 A X-PLOR>ATOM 237 P CYT 8 -5.620 -5.459 -2.602 1.00 0.00 A X-PLOR>ATOM 238 O1P CYT 8 -5.205 -5.360 -4.285 1.00 0.00 A X-PLOR>ATOM 239 O2P CYT 8 -5.619 -4.922 -4.639 1.00 0.00 A X-PLOR>ATOM 240 O5' CYT 8 -5.535 -5.098 -0.213 1.00 0.00 A X-PLOR>ATOM 241 C5' CYT 8 -6.660 -5.913 -3.839 1.00 0.00 A X-PLOR>ATOM 242 H5' CYT 8 -6.726 -6.251 -2.216 1.00 0.00 A X-PLOR>ATOM 243 H5'' CYT 8 -7.098 -4.213 -3.912 1.00 0.00 A X-PLOR>ATOM 244 C4' CYT 8 -8.003 -5.756 -2.052 1.00 0.00 A X-PLOR>ATOM 245 H4' CYT 8 -5.115 -6.193 0.092 1.00 0.00 A X-PLOR>ATOM 246 O4' CYT 8 -6.990 -6.451 -1.734 1.00 0.00 A X-PLOR>ATOM 247 C1' CYT 8 -6.057 -6.061 -0.463 1.00 0.00 A X-PLOR>ATOM 248 H1' CYT 8 -7.101 -3.983 -3.054 1.00 0.00 A X-PLOR>ATOM 249 N1 CYT 8 -5.701 -4.528 -2.091 1.00 0.00 A X-PLOR>ATOM 250 C6 CYT 8 -5.278 -5.963 -0.777 1.00 0.00 A X-PLOR>ATOM 251 H6 CYT 8 -4.762 -4.094 -0.167 1.00 0.00 A X-PLOR>ATOM 252 C2 CYT 8 -6.717 -6.229 -3.050 1.00 0.00 A X-PLOR>ATOM 253 O2 CYT 8 -5.706 -6.840 -2.435 1.00 0.00 A X-PLOR>ATOM 254 N3 CYT 8 -5.009 -6.840 -1.277 1.00 0.00 A X-PLOR>ATOM 255 C4 CYT 8 -4.962 -6.019 1.512 1.00 0.00 A X-PLOR>ATOM 256 N4 CYT 8 -5.288 -6.070 -3.023 1.00 0.00 A X-PLOR>ATOM 257 H41 CYT 8 -5.372 -6.961 -0.237 1.00 0.00 A X-PLOR>ATOM 258 H42 CYT 8 -5.752 -7.155 -3.223 1.00 0.00 A X-PLOR>ATOM 259 C5 CYT 8 -5.019 -5.735 0.418 1.00 0.00 A X-PLOR>ATOM 260 H5 CYT 8 -4.004 -4.829 -1.253 1.00 0.00 A X-PLOR>ATOM 261 C2' CYT 8 -8.468 -5.624 -1.205 1.00 0.00 A X-PLOR>ATOM 262 H2' CYT 8 -6.954 -4.756 0.791 1.00 0.00 A X-PLOR>ATOM 263 O2' CYT 8 -7.470 -6.102 -1.288 1.00 0.00 A X-PLOR>ATOM 264 HO2' CYT 8 -7.741 -5.439 -1.326 1.00 0.00 A X-PLOR>ATOM 265 C3' CYT 8 -7.396 -5.849 1.070 1.00 0.00 A X-PLOR>ATOM 266 H3' CYT 8 -6.915 -5.520 -0.484 1.00 0.00 A X-PLOR>ATOM 267 O3' CYT 8 -6.925 -5.202 1.549 1.00 0.00 A X-PLOR>ATOM 268 P URI 9 -7.967 -6.650 2.494 1.00 0.00 A X-PLOR>ATOM 269 O1P URI 9 -9.292 -7.750 -0.886 1.00 0.00 A X-PLOR>ATOM 270 O2P URI 9 -7.519 -7.970 0.646 1.00 0.00 A X-PLOR>ATOM 271 O5' URI 9 -9.754 -4.960 -2.097 1.00 0.00 A X-PLOR>ATOM 272 C5' URI 9 -9.715 -6.627 1.780 1.00 0.00 A X-PLOR>ATOM 273 H5' URI 9 -9.266 -6.897 1.995 1.00 0.00 A X-PLOR>ATOM 274 H5'' URI 9 -9.812 -6.261 1.791 1.00 0.00 A X-PLOR>ATOM 275 C4' URI 9 -11.286 -5.071 -0.390 1.00 0.00 A X-PLOR>ATOM 276 H4' URI 9 -10.294 -6.037 2.242 1.00 0.00 A X-PLOR>ATOM 277 O4' URI 9 -9.109 -4.220 2.911 1.00 0.00 A X-PLOR>ATOM 278 C1' URI 9 -9.754 -3.772 1.576 1.00 0.00 A X-PLOR>ATOM 279 H1' URI 9 -10.044 -2.709 2.540 1.00 0.00 A X-PLOR>ATOM 280 N1 URI 9 -9.465 -3.954 1.594 1.00 0.00 A X-PLOR>ATOM 281 C6 URI 9 -8.533 -4.882 0.542 1.00 0.00 A X-PLOR>ATOM 282 H6 URI 9 -8.471 -4.659 1.885 1.00 0.00 A X-PLOR>ATOM 283 C2 URI 9 -10.314 -4.459 -1.346 1.00 0.00 A X-PLOR>ATOM 284 O2 URI 9 -8.993 -6.053 3.430 1.00 0.00 A X-PLOR>ATOM 285 N3 URI 9 -9.401 -5.058 -0.103 1.00 0.00 A X-PLOR>ATOM 286 H3 URI 9 -9.208 -6.564 -1.628 1.00 0.00 A X-PLOR>ATOM 287 C4 URI 9 -8.323 -4.584 3.016 1.00 0.00 A X-PLOR>ATOM 288 O4 URI 9 -8.938 -6.334 -0.223 1.00 0.00 A X-PLOR>ATOM 289 C5 URI 9 -8.198 -5.707 1.534 1.00 0.00 A X-PLOR>ATOM 290 H5 URI 9 -6.981 -4.755 1.187 1.00 0.00 A X-PLOR>ATOM 291 C2' URI 9 -9.885 -3.939 3.789 1.00 0.00 A X-PLOR>ATOM 292 H2' URI 9 -12.078 -4.292 0.374 1.00 0.00 A X-PLOR>ATOM 293 O2' URI 9 -10.674 -4.227 2.723 1.00 0.00 A X-PLOR>ATOM 294 HO2' URI 9 -10.202 -4.682 5.483 1.00 0.00 A X-PLOR>ATOM 295 C3' URI 9 -10.666 -5.159 2.509 1.00 0.00 A X-PLOR>ATOM 296 H3' URI 9 -11.779 -5.914 0.121 1.00 0.00 A X-PLOR>ATOM 297 O3' URI 9 -11.769 -5.264 1.946 1.00 0.00 A X-PLOR>ATOM 298 P CYT 10 -12.950 -5.748 0.712 1.00 0.00 A X-PLOR>ATOM 299 O1P CYT 10 -13.521 -5.339 1.891 1.00 0.00 A X-PLOR>ATOM 300 O2P CYT 10 -11.213 -4.859 5.357 1.00 0.00 A X-PLOR>ATOM 301 O5' CYT 10 -11.807 -5.703 3.437 1.00 0.00 A X-PLOR>ATOM 302 C5' CYT 10 -14.710 -4.020 1.725 1.00 0.00 A X-PLOR>ATOM 303 H5' CYT 10 -13.963 -4.536 3.165 1.00 0.00 A X-PLOR>ATOM 304 H5'' CYT 10 -13.573 -4.051 4.213 1.00 0.00 A X-PLOR>ATOM 305 C4' CYT 10 -13.779 -3.142 4.753 1.00 0.00 A X-PLOR>ATOM 306 H4' CYT 10 -14.636 -2.705 3.402 1.00 0.00 A X-PLOR>ATOM 307 O4' CYT 10 -14.287 -4.675 4.005 1.00 0.00 A X-PLOR>ATOM 308 C1' CYT 10 -14.156 -3.337 1.000 1.00 0.00 A X-PLOR>ATOM 309 H1' CYT 10 -14.178 -3.289 3.062 1.00 0.00 A X-PLOR>ATOM 310 N1 CYT 10 -13.896 -4.032 4.861 1.00 0.00 A X-PLOR>ATOM 311 C6 CYT 10 -13.756 -3.742 -0.808 1.00 0.00 A X-PLOR>ATOM 312 H6 CYT 10 -13.096 -3.963 1.177 1.00 0.00 A X-PLOR>ATOM 313 C2 CYT 10 -14.713 -4.460 0.384 1.00 0.00 A X-PLOR>ATOM 314 O2 CYT 10 -14.801 -4.160 3.681 1.00 0.00 A X-PLOR>ATOM 315 N3 CYT 10 -15.950 -4.022 3.161 1.00 0.00 A X-PLOR>ATOM 316 C4 CYT 10 -15.931 -4.007 -0.852 1.00 0.00 A X-PLOR>ATOM 317 N4 CYT 10 -15.783 -6.395 1.559 1.00 0.00 A X-PLOR>ATOM 318 H41 CYT 10 -15.375 -4.862 -1.584 1.00 0.00 A X-PLOR>ATOM 319 H42 CYT 10 -16.255 -5.506 3.049 1.00 0.00 A X-PLOR>ATOM 320 C5 CYT 10 -13.891 -4.995 4.721 1.00 0.00 A X-PLOR>ATOM 321 H5 CYT 10 -15.624 -4.874 1.100 1.00 0.00 A X-PLOR>ATOM 322 C2' CYT 10 -13.436 -2.885 3.329 1.00 0.00 A X-PLOR>ATOM 323 H2' CYT 10 -11.558 -2.980 2.823 1.00 0.00 A X-PLOR>ATOM 324 O2' CYT 10 -13.778 -2.786 0.683 1.00 0.00 A X-PLOR>ATOM 325 HO2' CYT 10 -13.975 -2.334 0.150 1.00 0.00 A X-PLOR>ATOM 326 C3' CYT 10 -13.581 -2.610 4.248 1.00 0.00 A X-PLOR>ATOM 327 H3' CYT 10 -12.473 -1.984 4.210 1.00 0.00 A X-PLOR>ATOM 328 O3' CYT 10 -13.618 -2.184 4.138 1.00 0.00 A X-PLOR>ATOM 329 P ADE 11 -15.477 -0.700 3.725 1.00 0.00 A X-PLOR>ATOM 330 O1P ADE 11 -15.326 -2.266 5.117 1.00 0.00 A X-PLOR>ATOM 331 O2P ADE 11 -15.844 -1.747 3.391 1.00 0.00 A X-PLOR>ATOM 332 O5' ADE 11 -15.354 -0.581 4.615 1.00 0.00 A X-PLOR>ATOM 333 C5' ADE 11 -14.344 0.178 4.764 1.00 0.00 A X-PLOR>ATOM 334 H5' ADE 11 -14.533 0.727 5.962 1.00 0.00 A X-PLOR>ATOM 335 H5'' ADE 11 -14.911 0.967 2.435 1.00 0.00 A X-PLOR>ATOM 336 C4' ADE 11 -14.877 0.073 3.551 1.00 0.00 A X-PLOR>ATOM 337 H4' ADE 11 -15.339 1.276 0.781 1.00 0.00 A X-PLOR>ATOM 338 O4' ADE 11 -14.702 -0.491 0.745 1.00 0.00 A X-PLOR>ATOM 339 C1' ADE 11 -12.961 0.475 2.122 1.00 0.00 A X-PLOR>ATOM 340 H1' ADE 11 -14.712 1.657 1.942 1.00 0.00 A X-PLOR>ATOM 341 N9 ADE 11 -13.594 -0.992 1.597 1.00 0.00 A X-PLOR>ATOM 342 C4 ADE 11 -14.715 -0.804 1.442 1.00 0.00 A X-PLOR>ATOM 343 N3 ADE 11 -14.735 0.108 -0.528 1.00 0.00 A X-PLOR>ATOM 344 C2 ADE 11 -14.628 0.893 -0.023 1.00 0.00 A X-PLOR>ATOM 345 H2 ADE 11 -13.374 2.206 4.651 1.00 0.00 A X-PLOR>ATOM 346 N1 ADE 11 -14.717 0.955 0.815 1.00 0.00 A X-PLOR>ATOM 347 C6 ADE 11 -14.165 0.589 4.930 1.00 0.00 A X-PLOR>ATOM 348 N6 ADE 11 -15.965 -0.397 -0.611 1.00 0.00 A X-PLOR>ATOM 349 H61 ADE 11 -14.009 -0.529 6.550 1.00 0.00 A X-PLOR>ATOM 350 H62 ADE 11 -15.617 -1.444 0.391 1.00 0.00 A X-PLOR>ATOM 351 C5 ADE 11 -13.848 -1.760 1.557 1.00 0.00 A X-PLOR>ATOM 352 N7 ADE 11 -12.797 -1.079 2.779 1.00 0.00 A X-PLOR>ATOM 353 C8 ADE 11 -13.090 -0.893 0.933 1.00 0.00 A X-PLOR>ATOM 354 H8 ADE 11 -12.094 -1.322 1.216 1.00 0.00 A X-PLOR>ATOM 355 C2' ADE 11 -14.734 1.534 1.222 1.00 0.00 A X-PLOR>ATOM 356 H2' ADE 11 -13.327 0.799 -0.186 1.00 0.00 A X-PLOR>ATOM 357 O2' ADE 11 -14.203 1.280 2.054 1.00 0.00 A X-PLOR>ATOM 358 HO2' ADE 11 -14.700 2.363 2.813 1.00 0.00 A X-PLOR>ATOM 359 C3' ADE 11 -13.875 0.892 4.152 1.00 0.00 A X-PLOR>ATOM 360 H3' ADE 11 -12.679 -0.017 2.770 1.00 0.00 A X-PLOR>ATOM 361 O3' ADE 11 -12.876 1.372 3.422 1.00 0.00 A X-PLOR>ATOM 362 P URI 12 -14.061 2.636 3.331 1.00 0.00 A X-PLOR>ATOM 363 O1P URI 12 -13.856 3.470 1.729 1.00 0.00 A X-PLOR>ATOM 364 O2P URI 12 -13.594 3.329 4.759 1.00 0.00 A X-PLOR>ATOM 365 O5' URI 12 -11.609 2.473 4.889 1.00 0.00 A X-PLOR>ATOM 366 C5' URI 12 -12.259 4.950 1.963 1.00 0.00 A X-PLOR>ATOM 367 H5' URI 12 -10.983 3.971 4.932 1.00 0.00 A X-PLOR>ATOM 368 H5'' URI 12 -13.461 4.726 2.826 1.00 0.00 A X-PLOR>ATOM 369 C4' URI 12 -12.655 5.895 1.992 1.00 0.00 A X-PLOR>ATOM 370 H4' URI 12 -10.424 5.266 4.669 1.00 0.00 A X-PLOR>ATOM 371 O4' URI 12 -11.476 5.490 2.794 1.00 0.00 A X-PLOR>ATOM 372 C1' URI 12 -11.211 5.300 3.693 1.00 0.00 A X-PLOR>ATOM 373 H1' URI 12 -10.276 4.511 4.097 1.00 0.00 A X-PLOR>ATOM 374 N1 URI 12 -13.322 3.778 -0.054 1.00 0.00 A X-PLOR>ATOM 375 C6 URI 12 -11.895 3.639 3.032 1.00 0.00 A X-PLOR>ATOM 376 H6 URI 12 -11.318 2.513 2.110 1.00 0.00 A X-PLOR>ATOM 377 C2 URI 12 -13.661 4.281 -1.061 1.00 0.00 A X-PLOR>ATOM 378 O2 URI 12 -12.625 4.079 4.463 1.00 0.00 A X-PLOR>ATOM 379 N3 URI 12 -11.205 4.498 5.839 1.00 0.00 A X-PLOR>ATOM 380 H3 URI 12 -13.010 5.839 0.679 1.00 0.00 A X-PLOR>ATOM 381 C4 URI 12 -13.486 4.804 3.396 1.00 0.00 A X-PLOR>ATOM 382 O4 URI 12 -12.902 4.460 1.146 1.00 0.00 A X-PLOR>ATOM 383 C5 URI 12 -13.682 3.564 0.059 1.00 0.00 A X-PLOR>ATOM 384 H5 URI 12 -13.567 3.715 -0.451 1.00 0.00 A X-PLOR>ATOM 385 C2' URI 12 -11.422 5.070 3.157 1.00 0.00 A X-PLOR>ATOM 386 H2' URI 12 -9.201 4.500 3.911 1.00 0.00 A X-PLOR>ATOM 387 O2' URI 12 -11.089 4.996 2.980 1.00 0.00 A X-PLOR>ATOM 388 HO2' URI 12 -12.006 5.240 0.954 1.00 0.00 A X-PLOR>ATOM 389 C3' URI 12 -10.028 5.238 4.842 1.00 0.00 A X-PLOR>ATOM 390 H3' URI 12 -10.317 4.318 2.922 1.00 0.00 A X-PLOR>ATOM 391 O3' URI 12 -9.177 5.273 4.795 1.00 0.00 A X-PLOR>ATOM 392 P ADE 13 -9.124 7.027 4.335 1.00 0.00 A X-PLOR>ATOM 393 O1P ADE 13 -9.010 6.672 5.173 1.00 0.00 A X-PLOR>ATOM 394 O2P ADE 13 -9.912 7.143 3.026 1.00 0.00 A X-PLOR>ATOM 395 O5' ADE 13 -8.165 6.249 3.079 1.00 0.00 A X-PLOR>ATOM 396 C5' ADE 13 -7.670 6.394 4.385 1.00 0.00 A X-PLOR>ATOM 397 H5' ADE 13 -9.021 6.904 0.198 1.00 0.00 A X-PLOR>ATOM 398 H5'' ADE 13 -8.501 7.325 2.120 1.00 0.00 A X-PLOR>ATOM 399 C4' ADE 13 -6.635 7.058 2.927 1.00 0.00 A X-PLOR>ATOM 400 H4' ADE 13 -7.117 6.143 3.215 1.00 0.00 A X-PLOR>ATOM 401 O4' ADE 13 -7.646 6.387 1.943 1.00 0.00 A X-PLOR>ATOM 402 C1' ADE 13 -7.959 6.189 1.318 1.00 0.00 A X-PLOR>ATOM 403 H1' ADE 13 -7.543 5.950 -0.389 1.00 0.00 A X-PLOR>ATOM 404 N9 ADE 13 -8.435 6.591 1.611 1.00 0.00 A X-PLOR>ATOM 405 C4 ADE 13 -9.529 7.203 -0.305 1.00 0.00 A X-PLOR>ATOM 406 N3 ADE 13 -7.908 6.791 -0.476 1.00 0.00 A X-PLOR>ATOM 407 C2 ADE 13 -6.898 7.594 -0.393 1.00 0.00 A X-PLOR>ATOM 408 H2 ADE 13 -5.752 6.759 1.804 1.00 0.00 A X-PLOR>ATOM 409 N1 ADE 13 -6.547 8.479 1.213 1.00 0.00 A X-PLOR>ATOM 410 C6 ADE 13 -7.080 8.438 2.322 1.00 0.00 A X-PLOR>ATOM 411 N6 ADE 13 -9.858 7.779 -1.160 1.00 0.00 A X-PLOR>ATOM 412 H61 ADE 13 -8.542 7.935 2.701 1.00 0.00 A X-PLOR>ATOM 413 H62 ADE 13 -9.138 8.399 -2.007 1.00 0.00 A X-PLOR>ATOM 414 C5 ADE 13 -8.419 8.092 1.540 1.00 0.00 A X-PLOR>ATOM 415 N7 ADE 13 -8.597 5.811 3.202 1.00 0.00 A X-PLOR>ATOM 416 C8 ADE 13 -9.350 6.453 0.763 1.00 0.00 A X-PLOR>ATOM 417 H8 ADE 13 -7.920 4.621 2.004 1.00 0.00 A X-PLOR>ATOM 418 C2' ADE 13 -7.169 6.853 1.090 1.00 0.00 A X-PLOR>ATOM 419 H2' ADE 13 -6.796 5.768 1.853 1.00 0.00 A X-PLOR>ATOM 420 O2' ADE 13 -6.341 7.175 2.139 1.00 0.00 A X-PLOR>ATOM 421 HO2' ADE 13 -6.823 7.100 2.098 1.00 0.00 A X-PLOR>ATOM 422 C3' ADE 13 -6.406 6.723 2.782 1.00 0.00 A X-PLOR>ATOM 423 H3' ADE 13 -6.507 5.312 1.722 1.00 0.00 A X-PLOR>ATOM 424 O3' ADE 13 -7.286 7.904 1.263 1.00 0.00 A X-PLOR>ATOM 425 P ADE 14 -5.251 8.320 2.402 1.00 0.00 A X-PLOR>ATOM 426 O1P ADE 14 -8.008 7.887 -1.995 1.00 0.00 A X-PLOR>ATOM 427 O2P ADE 14 -7.340 7.520 -1.819 1.00 0.00 A X-PLOR>ATOM 428 O5' ADE 14 -5.607 6.482 -0.322 1.00 0.00 A X-PLOR>ATOM 429 C5' ADE 14 -5.365 8.260 -0.557 1.00 0.00 A X-PLOR>ATOM 430 H5' ADE 14 -5.263 7.883 1.379 1.00 0.00 A X-PLOR>ATOM 431 H5'' ADE 14 -4.737 7.762 -1.428 1.00 0.00 A X-PLOR>ATOM 432 C4' ADE 14 -4.746 7.534 -0.536 1.00 0.00 A X-PLOR>ATOM 433 H4' ADE 14 -4.099 6.484 0.950 1.00 0.00 A X-PLOR>ATOM 434 O4' ADE 14 -5.206 7.659 0.155 1.00 0.00 A X-PLOR>ATOM 435 C1' ADE 14 -5.913 6.254 -1.228 1.00 0.00 A X-PLOR>ATOM 436 H1' ADE 14 -5.738 6.190 -1.408 1.00 0.00 A X-PLOR>ATOM 437 N9 ADE 14 -5.128 6.214 2.564 1.00 0.00 A X-PLOR>ATOM 438 C4 ADE 14 -4.707 6.819 -0.995 1.00 0.00 A X-PLOR>ATOM 439 N3 ADE 14 -4.175 8.008 0.113 1.00 0.00 A X-PLOR>ATOM 440 C2 ADE 14 -4.366 6.869 -3.525 1.00 0.00 A X-PLOR>ATOM 441 H2 ADE 14 -3.708 5.454 -2.323 1.00 0.00 A X-PLOR>ATOM 442 N1 ADE 14 -2.865 6.957 0.323 1.00 0.00 A X-PLOR>ATOM 443 C6 ADE 14 -5.249 8.036 -2.222 1.00 0.00 A X-PLOR>ATOM 444 N6 ADE 14 -5.966 7.016 -5.263 1.00 0.00 A X-PLOR>ATOM 445 H61 ADE 14 -5.903 6.371 -4.148 1.00 0.00 A X-PLOR>ATOM 446 H62 ADE 14 -5.721 8.615 -2.984 1.00 0.00 A X-PLOR>ATOM 447 C5 ADE 14 -6.024 6.529 -3.287 1.00 0.00 A X-PLOR>ATOM 448 N7 ADE 14 -4.776 6.534 2.880 1.00 0.00 A X-PLOR>ATOM 449 C8 ADE 14 -4.910 6.286 0.693 1.00 0.00 A X-PLOR>ATOM 450 H8 ADE 14 -4.335 5.734 0.676 1.00 0.00 A X-PLOR>ATOM 451 C2' ADE 14 -4.027 6.715 -0.325 1.00 0.00 A X-PLOR>ATOM 452 H2' ADE 14 -4.589 7.922 -0.778 1.00 0.00 A X-PLOR>ATOM 453 O2' ADE 14 -4.943 7.368 -0.925 1.00 0.00 A X-PLOR>ATOM 454 HO2' ADE 14 -5.048 8.035 -1.142 1.00 0.00 A X-PLOR>ATOM 455 C3' ADE 14 -3.928 6.875 -0.939 1.00 0.00 A X-PLOR>ATOM 456 H3' ADE 14 -3.650 5.836 -0.343 1.00 0.00 A X-PLOR>ATOM 457 O3' ADE 14 -3.575 7.148 -1.338 1.00 0.00 A X-PLOR>ATOM 458 P CYT 15 -3.952 7.724 -3.394 1.00 0.00 A X-PLOR>ATOM 459 O1P CYT 15 -4.567 7.456 -3.042 1.00 0.00 A X-PLOR>ATOM 460 O2P CYT 15 -3.499 7.467 -4.626 1.00 0.00 A X-PLOR>ATOM 461 O5' CYT 15 -3.378 6.642 -4.141 1.00 0.00 A X-PLOR>ATOM 462 C5' CYT 15 -3.133 5.900 -4.675 1.00 0.00 A X-PLOR>ATOM 463 H5' CYT 15 -2.422 6.628 -3.302 1.00 0.00 A X-PLOR>ATOM 464 H5'' CYT 15 -1.119 6.975 -0.320 1.00 0.00 A X-PLOR>ATOM 465 C4' CYT 15 -2.450 5.131 -4.043 1.00 0.00 A X-PLOR>ATOM 466 H4' CYT 15 -1.690 6.093 -1.303 1.00 0.00 A X-PLOR>ATOM 467 O4' CYT 15 -2.867 5.040 -3.453 1.00 0.00 A X-PLOR>ATOM 468 C1' CYT 15 -2.424 4.630 -3.570 1.00 0.00 A X-PLOR>ATOM 469 H1' CYT 15 -2.129 4.167 -2.756 1.00 0.00 A X-PLOR>ATOM 470 N1 CYT 15 -2.900 3.415 -3.006 1.00 0.00 A X-PLOR>ATOM 471 C6 CYT 15 -3.260 4.597 -1.764 1.00 0.00 A X-PLOR>ATOM 472 H6 CYT 15 -2.069 5.071 -0.242 1.00 0.00 A X-PLOR>ATOM 473 C2 CYT 15 -3.711 3.299 -3.586 1.00 0.00 A X-PLOR>ATOM 474 O2 CYT 15 -3.503 2.447 -3.302 1.00 0.00 A X-PLOR>ATOM 475 N3 CYT 15 -2.792 3.504 -2.477 1.00 0.00 A X-PLOR>ATOM 476 C4 CYT 15 -2.368 2.759 0.465 1.00 0.00 A X-PLOR>ATOM 477 N4 CYT 15 -1.750 3.095 1.300 1.00 0.00 A X-PLOR>ATOM 478 H41 CYT 15 -1.018 3.333 0.187 1.00 0.00 A X-PLOR>ATOM 479 H42 CYT 15 -1.394 1.855 0.243 1.00 0.00 A X-PLOR>ATOM 480 C5 CYT 15 -2.519 3.777 -0.715 1.00 0.00 A X-PLOR>ATOM 481 H5 CYT 15 -2.319 3.285 -0.016 1.00 0.00 A X-PLOR>ATOM 482 C2' CYT 15 -1.264 5.017 -2.226 1.00 0.00 A X-PLOR>ATOM 483 H2' CYT 15 -2.042 3.706 -3.354 1.00 0.00 A X-PLOR>ATOM 484 O2' CYT 15 -1.459 4.821 -2.564 1.00 0.00 A X-PLOR>ATOM 485 HO2' CYT 15 -1.707 4.451 -4.080 1.00 0.00 A X-PLOR>ATOM 486 C3' CYT 15 -1.289 6.090 -3.508 1.00 0.00 A X-PLOR>ATOM 487 H3' CYT 15 -1.457 4.432 -0.815 1.00 0.00 A X-PLOR>ATOM 488 O3' CYT 15 -1.513 5.598 -4.472 1.00 0.00 A X-PLOR>ATOM 489 P CYT 16 -1.101 6.328 -6.088 1.00 0.00 A X-PLOR>ATOM 490 O1P CYT 16 -2.882 4.667 -6.762 1.00 0.00 A X-PLOR>ATOM 491 O2P CYT 16 -1.602 5.104 -7.029 1.00 0.00 A X-PLOR>ATOM 492 O5' CYT 16 -1.134 4.857 -6.267 1.00 0.00 A X-PLOR>ATOM 493 C5' CYT 16 -0.558 3.933 -6.075 1.00 0.00 A X-PLOR>ATOM 494 H5' CYT 16 -0.023 5.290 -4.708 1.00 0.00 A X-PLOR>ATOM 495 H5'' CYT 16 -0.165 5.074 -4.235 1.00 0.00 A X-PLOR>ATOM 496 C4' CYT 16 -0.303 3.758 -5.066 1.00 0.00 A X-PLOR>ATOM 497 H4' CYT 16 -0.475 3.926 -5.162 1.00 0.00 A X-PLOR>ATOM 498 O4' CYT 16 -0.329 1.921 -5.908 1.00 0.00 A X-PLOR>ATOM 499 C1' CYT 16 -1.494 1.815 -5.220 1.00 0.00 A X-PLOR>ATOM 500 H1' CYT 16 -1.678 1.354 -3.398 1.00 0.00 A X-PLOR>ATOM 501 N1 CYT 16 -0.667 3.249 -4.361 1.00 0.00 A X-PLOR>ATOM 502 C6 CYT 16 -0.048 3.967 -0.925 1.00 0.00 A X-PLOR>ATOM 503 H6 CYT 16 -0.164 3.686 -2.961 1.00 0.00 A X-PLOR>ATOM 504 C2 CYT 16 -1.008 1.489 -4.715 1.00 0.00 A X-PLOR>ATOM 505 O2 CYT 16 -1.566 -0.442 -3.870 1.00 0.00 A X-PLOR>ATOM 506 N3 CYT 16 0.187 2.696 -0.630 1.00 0.00 A X-PLOR>ATOM 507 C4 CYT 16 0.011 3.346 -0.714 1.00 0.00 A X-PLOR>ATOM 508 N4 CYT 16 0.186 1.903 -0.004 1.00 0.00 A X-PLOR>ATOM 509 H41 CYT 16 0.081 2.264 -0.921 1.00 0.00 A X-PLOR>ATOM 510 H42 CYT 16 0.613 1.645 -0.078 1.00 0.00 A X-PLOR>ATOM 511 C5 CYT 16 -0.128 4.255 -1.014 1.00 0.00 A X-PLOR>ATOM 512 H5 CYT 16 -0.304 3.317 -1.777 1.00 0.00 A X-PLOR>ATOM 513 C2' CYT 16 0.447 2.447 -4.921 1.00 0.00 A X-PLOR>ATOM 514 H2' CYT 16 0.149 2.014 -3.701 1.00 0.00 A X-PLOR>ATOM 515 O2' CYT 16 0.500 1.817 -6.080 1.00 0.00 A X-PLOR>ATOM 516 HO2' CYT 16 0.805 1.820 -5.440 1.00 0.00 A X-PLOR>ATOM 517 C3' CYT 16 0.691 4.047 -4.887 1.00 0.00 A X-PLOR>ATOM 518 H3' CYT 16 0.714 3.283 -3.562 1.00 0.00 A X-PLOR>ATOM 519 O3' CYT 16 -0.246 2.923 -6.652 1.00 0.00 A X-PLOR>ATOM 520 P CYT 17 1.157 3.116 -6.362 1.00 0.00 A X-PLOR>ATOM 521 O1P CYT 17 1.660 3.839 -7.250 1.00 0.00 A X-PLOR>ATOM 522 O2P CYT 17 0.586 3.349 -7.534 1.00 0.00 A X-PLOR>ATOM 523 O5' CYT 17 2.025 3.410 -6.132 1.00 0.00 A X-PLOR>ATOM 524 C5' CYT 17 1.130 2.503 -7.255 1.00 0.00 A X-PLOR>ATOM 525 H5' CYT 17 0.821 2.822 -5.997 1.00 0.00 A X-PLOR>ATOM 526 H5'' CYT 17 2.322 2.829 -6.190 1.00 0.00 A X-PLOR>ATOM 527 C4' CYT 17 0.850 1.346 -5.538 1.00 0.00 A X-PLOR>ATOM 528 H4' CYT 17 1.757 1.593 -5.372 1.00 0.00 A X-PLOR>ATOM 529 O4' CYT 17 1.623 0.083 -5.572 1.00 0.00 A X-PLOR>ATOM 530 C1' CYT 17 0.565 -0.171 -5.273 1.00 0.00 A X-PLOR>ATOM 531 H1' CYT 17 1.040 -0.543 -4.264 1.00 0.00 A X-PLOR>ATOM 532 N1 CYT 17 1.160 0.371 -5.310 1.00 0.00 A X-PLOR>ATOM 533 C6 CYT 17 1.242 1.252 -3.403 1.00 0.00 A X-PLOR>ATOM 534 H6 CYT 17 0.824 0.848 -4.566 1.00 0.00 A X-PLOR>ATOM 535 C2 CYT 17 0.841 0.507 -3.576 1.00 0.00 A X-PLOR>ATOM 536 O2 CYT 17 2.294 -0.526 -3.552 1.00 0.00 A X-PLOR>ATOM 537 N3 CYT 17 2.009 1.924 -1.144 1.00 0.00 A X-PLOR>ATOM 538 C4 CYT 17 1.986 2.067 -1.316 1.00 0.00 A X-PLOR>ATOM 539 N4 CYT 17 2.066 2.027 -0.893 1.00 0.00 A X-PLOR>ATOM 540 H41 CYT 17 1.259 1.663 -0.436 1.00 0.00 A X-PLOR>ATOM 541 H42 CYT 17 2.097 0.965 -0.916 1.00 0.00 A X-PLOR>ATOM 542 C5 CYT 17 1.731 2.032 -2.217 1.00 0.00 A X-PLOR>ATOM 543 H5 CYT 17 1.655 2.871 -2.347 1.00 0.00 A X-PLOR>ATOM 544 C2' CYT 17 2.234 -0.538 -5.709 1.00 0.00 A X-PLOR>ATOM 545 H2' CYT 17 2.458 -0.246 -4.831 1.00 0.00 A X-PLOR>ATOM 546 O2' CYT 17 2.040 -0.922 -5.238 1.00 0.00 A X-PLOR>ATOM 547 HO2' CYT 17 2.304 -0.292 -5.564 1.00 0.00 A X-PLOR>ATOM 548 C3' CYT 17 2.162 0.387 -5.141 1.00 0.00 A X-PLOR>ATOM 549 H3' CYT 17 2.552 0.235 -4.468 1.00 0.00 A X-PLOR>ATOM 550 O3' CYT 17 2.705 0.286 -5.922 1.00 0.00 A X-PLOR>ATOM 551 P URI 18 3.494 -0.193 -7.495 1.00 0.00 A X-PLOR>ATOM 552 O1P URI 18 2.922 1.957 -7.692 1.00 0.00 A X-PLOR>ATOM 553 O2P URI 18 3.381 0.604 -8.365 1.00 0.00 A X-PLOR>ATOM 554 O5' URI 18 2.956 -0.269 -6.803 1.00 0.00 A X-PLOR>ATOM 555 C5' URI 18 4.062 -0.859 -6.727 1.00 0.00 A X-PLOR>ATOM 556 H5' URI 18 3.264 -0.713 -5.719 1.00 0.00 A X-PLOR>ATOM 557 H5'' URI 18 4.115 -0.030 -6.542 1.00 0.00 A X-PLOR>ATOM 558 C4' URI 18 5.190 -0.853 -6.375 1.00 0.00 A X-PLOR>ATOM 559 H4' URI 18 4.449 0.484 -6.154 1.00 0.00 A X-PLOR>ATOM 560 O4' URI 18 4.163 -1.331 -4.960 1.00 0.00 A X-PLOR>ATOM 561 C1' URI 18 4.405 -1.525 -5.196 1.00 0.00 A X-PLOR>ATOM 562 H1' URI 18 4.380 -1.060 -3.318 1.00 0.00 A X-PLOR>ATOM 563 N1 URI 18 4.201 -0.908 -4.572 1.00 0.00 A X-PLOR>ATOM 564 C6 URI 18 4.313 1.626 -3.686 1.00 0.00 A X-PLOR>ATOM 565 H6 URI 18 3.348 -0.786 -3.871 1.00 0.00 A X-PLOR>ATOM 566 C2 URI 18 4.939 1.841 -2.697 1.00 0.00 A X-PLOR>ATOM 567 O2 URI 18 4.870 1.562 -3.440 1.00 0.00 A X-PLOR>ATOM 568 N3 URI 18 4.364 0.760 -1.395 1.00 0.00 A X-PLOR>ATOM 569 H3 URI 18 3.949 -0.349 -0.704 1.00 0.00 A X-PLOR>ATOM 570 C4 URI 18 4.560 1.036 -2.646 1.00 0.00 A X-PLOR>ATOM 571 O4 URI 18 4.905 1.972 -1.155 1.00 0.00 A X-PLOR>ATOM 572 C5 URI 18 4.358 2.332 -3.171 1.00 0.00 A X-PLOR>ATOM 573 H5 URI 18 3.195 1.305 -2.233 1.00 0.00 A X-PLOR>ATOM 574 C2' URI 18 5.207 -1.129 -5.150 1.00 0.00 A X-PLOR>ATOM 575 H2' URI 18 5.506 1.020 -3.757 1.00 0.00 A X-PLOR>ATOM 576 O2' URI 18 4.661 -2.201 -4.730 1.00 0.00 A X-PLOR>ATOM 577 HO2' URI 18 5.973 -1.886 -4.836 1.00 0.00 A X-PLOR>ATOM 578 C3' URI 18 5.208 -0.046 -5.762 1.00 0.00 A X-PLOR>ATOM 579 H3' URI 18 4.926 0.414 -4.401 1.00 0.00 A X-PLOR>ATOM 580 O3' URI 18 5.669 -0.564 -6.067 1.00 0.00 A X-PLOR>ATOM 581 P GUA 19 6.352 -1.891 -6.588 1.00 0.00 A X-PLOR>ATOM 582 O1P GUA 19 6.097 0.605 -7.256 1.00 0.00 A X-PLOR>ATOM 583 O2P GUA 19 7.316 -0.303 -7.148 1.00 0.00 A X-PLOR>ATOM 584 O5' GUA 19 6.571 -2.297 -5.420 1.00 0.00 A X-PLOR>ATOM 585 C5' GUA 19 8.035 -1.965 -5.943 1.00 0.00 A X-PLOR>ATOM 586 H5' GUA 19 6.851 -2.811 -5.176 1.00 0.00 A X-PLOR>ATOM 587 H5'' GUA 19 6.753 -1.371 -5.120 1.00 0.00 A X-PLOR>ATOM 588 C4' GUA 19 7.759 -1.776 -4.337 1.00 0.00 A X-PLOR>ATOM 589 H4' GUA 19 7.080 -2.464 -4.238 1.00 0.00 A X-PLOR>ATOM 590 O4' GUA 19 8.400 -2.225 -4.234 1.00 0.00 A X-PLOR>ATOM 591 C1' GUA 19 8.009 -3.202 -3.262 1.00 0.00 A X-PLOR>ATOM 592 H1' GUA 19 7.191 -2.983 -2.770 1.00 0.00 A X-PLOR>ATOM 593 N9 GUA 19 6.979 -0.342 -3.129 1.00 0.00 A X-PLOR>ATOM 594 C4 GUA 19 7.894 -2.310 -2.434 1.00 0.00 A X-PLOR>ATOM 595 N3 GUA 19 7.587 -0.525 -0.753 1.00 0.00 A X-PLOR>ATOM 596 C2 GUA 19 7.320 -0.836 -0.937 1.00 0.00 A X-PLOR>ATOM 597 N2 GUA 19 8.252 -2.373 0.113 1.00 0.00 A X-PLOR>ATOM 598 H21 GUA 19 7.810 -1.043 0.087 1.00 0.00 A X-PLOR>ATOM 599 H22 GUA 19 6.994 -1.485 1.328 1.00 0.00 A X-PLOR>ATOM 600 N1 GUA 19 8.026 1.717 -0.271 1.00 0.00 A X-PLOR>ATOM 601 H1 GUA 19 7.028 1.261 0.465 1.00 0.00 A X-PLOR>ATOM 602 C6 GUA 19 7.466 1.806 -1.568 1.00 0.00 A X-PLOR>ATOM 603 O6 GUA 19 6.632 2.175 -0.779 1.00 0.00 A X-PLOR>ATOM 604 C5 GUA 19 7.857 1.425 -2.755 1.00 0.00 A X-PLOR>ATOM 605 N7 GUA 19 8.034 0.270 -3.763 1.00 0.00 A X-PLOR>ATOM 606 C8 GUA 19 6.918 -1.444 -3.674 1.00 0.00 A X-PLOR>ATOM 607 H8 GUA 19 6.732 -0.354 -3.600 1.00 0.00 A X-PLOR>ATOM 608 C2' GUA 19 8.927 -3.145 -3.263 1.00 0.00 A X-PLOR>ATOM 609 H2' GUA 19 8.399 -0.881 -2.172 1.00 0.00 A X-PLOR>ATOM 610 O2' GUA 19 8.551 -1.805 -3.908 1.00 0.00 A X-PLOR>ATOM 611 HO2' GUA 19 9.142 -3.183 -2.194 1.00 0.00 A X-PLOR>ATOM 612 C3' GUA 19 8.515 -1.076 -4.357 1.00 0.00 A X-PLOR>ATOM 613 H3' GUA 19 7.336 -1.294 -3.102 1.00 0.00 A X-PLOR>ATOM 614 O3' GUA 19 8.932 -1.388 -4.974 1.00 0.00 A X-PLOR>ATOM 615 P CYT 20 9.451 -1.754 -6.276 1.00 0.00 A X-PLOR>ATOM 616 O1P CYT 20 9.953 -2.547 -5.904 1.00 0.00 A X-PLOR>ATOM 617 O2P CYT 20 10.460 -1.321 -6.083 1.00 0.00 A X-PLOR>ATOM 618 O5' CYT 20 9.562 1.215 -3.976 1.00 0.00 A X-PLOR>ATOM 619 C5' CYT 20 10.578 -0.824 -4.535 1.00 0.00 A X-PLOR>ATOM 620 H5' CYT 20 9.562 -3.244 -2.985 1.00 0.00 A X-PLOR>ATOM 621 H5'' CYT 20 10.467 -0.106 -4.822 1.00 0.00 A X-PLOR>ATOM 622 C4' CYT 20 10.572 -0.817 -4.126 1.00 0.00 A X-PLOR>ATOM 623 H4' CYT 20 10.587 -3.384 -2.394 1.00 0.00 A X-PLOR>ATOM 624 O4' CYT 20 10.977 -2.081 -1.320 1.00 0.00 A X-PLOR>ATOM 625 C1' CYT 20 9.780 -2.220 -1.284 1.00 0.00 A X-PLOR>ATOM 626 H1' CYT 20 9.246 -0.916 -1.235 1.00 0.00 A X-PLOR>ATOM 627 N1 CYT 20 10.098 -1.072 -1.181 1.00 0.00 A X-PLOR>ATOM 628 C6 CYT 20 10.121 -0.578 -2.585 1.00 0.00 A X-PLOR>ATOM 629 H6 CYT 20 9.061 -0.550 -2.241 1.00 0.00 A X-PLOR>ATOM 630 C2 CYT 20 10.308 1.102 -1.238 1.00 0.00 A X-PLOR>ATOM 631 O2 CYT 20 9.950 1.140 -0.703 1.00 0.00 A X-PLOR>ATOM 632 N3 CYT 20 9.652 2.829 -0.971 1.00 0.00 A X-PLOR>ATOM 633 C4 CYT 20 9.635 2.159 -1.587 1.00 0.00 A X-PLOR>ATOM 634 N4 CYT 20 8.855 2.875 -0.668 1.00 0.00 A X-PLOR>ATOM 635 H41 CYT 20 7.818 2.944 -1.120 1.00 0.00 A X-PLOR>ATOM 636 H42 CYT 20 8.340 2.040 0.273 1.00 0.00 A X-PLOR>ATOM 637 C5 CYT 20 9.133 -0.057 -2.795 1.00 0.00 A X-PLOR>ATOM 638 H5 CYT 20 8.299 -1.033 -2.268 1.00 0.00 A X-PLOR>ATOM 639 C2' CYT 20 10.704 -0.966 -2.395 1.00 0.00 A X-PLOR>ATOM 640 H2' CYT 20 11.128 -0.319 -1.165 1.00 0.00 A X-PLOR>ATOM 641 O2' CYT 20 11.419 -2.079 -0.740 1.00 0.00 A X-PLOR>ATOM 642 HO2' CYT 20 10.931 1.200 -2.746 1.00 0.00 A X-PLOR>ATOM 643 C3' CYT 20 11.973 -2.526 -2.373 1.00 0.00 A X-PLOR>ATOM 644 H3' CYT 20 11.066 -1.241 -3.633 1.00 0.00 A X-PLOR>ATOM 645 O3' CYT 20 11.545 -1.514 -3.290 1.00 0.00 A X-PLOR>ATOM 646 P CYT 21 12.225 -1.528 -2.293 1.00 0.00 A X-PLOR>ATOM 647 O1P CYT 21 13.546 -2.002 -3.374 1.00 0.00 A X-PLOR>ATOM 648 O2P CYT 21 13.765 -1.984 -3.276 1.00 0.00 A X-PLOR>ATOM 649 O5' CYT 21 12.800 -3.473 0.004 1.00 0.00 A X-PLOR>ATOM 650 C5' CYT 21 12.906 -2.326 -1.051 1.00 0.00 A X-PLOR>ATOM 651 H5' CYT 21 11.790 -2.963 -0.187 1.00 0.00 A X-PLOR>ATOM 652 H5'' CYT 21 13.337 -1.912 -1.889 1.00 0.00 A X-PLOR>ATOM 653 C4' CYT 21 13.898 -0.714 -1.087 1.00 0.00 A X-PLOR>ATOM 654 H4' CYT 21 12.164 -3.678 -0.320 1.00 0.00 A X-PLOR>ATOM 655 O4' CYT 21 12.652 -1.064 0.945 1.00 0.00 A X-PLOR>ATOM 656 C1' CYT 21 13.050 -0.129 0.102 1.00 0.00 A X-PLOR>ATOM 657 H1' CYT 21 11.342 1.471 -0.849 1.00 0.00 A X-PLOR>ATOM 658 N1 CYT 21 12.528 -0.381 -0.475 1.00 0.00 A X-PLOR>ATOM 659 C6 CYT 21 10.997 3.339 -1.317 1.00 0.00 A X-PLOR>ATOM 660 H6 CYT 21 11.371 -1.236 -0.022 1.00 0.00 A X-PLOR>ATOM 661 C2 CYT 21 12.425 2.262 -0.541 1.00 0.00 A X-PLOR>ATOM 662 O2 CYT 21 12.190 -0.333 1.628 1.00 0.00 A X-PLOR>ATOM 663 N3 CYT 21 12.439 1.834 0.446 1.00 0.00 A X-PLOR>ATOM 664 C4 CYT 21 11.030 3.817 -0.135 1.00 0.00 A X-PLOR>ATOM 665 N4 CYT 21 11.033 3.283 -0.573 1.00 0.00 A X-PLOR>ATOM 666 H41 CYT 21 9.246 3.323 -0.150 1.00 0.00 A X-PLOR>ATOM 667 H42 CYT 21 10.412 1.396 0.808 1.00 0.00 A X-PLOR>ATOM 668 C5 CYT 21 11.339 2.555 -1.460 1.00 0.00 A X-PLOR>ATOM 669 H5 CYT 21 10.238 1.252 -1.595 1.00 0.00 A X-PLOR>ATOM 670 C2' CYT 21 12.276 3.638 -0.876 1.00 0.00 A X-PLOR>ATOM 671 H2' CYT 21 13.112 -1.569 1.675 1.00 0.00 A X-PLOR>ATOM 672 O2' CYT 21 12.051 0.078 2.226 1.00 0.00 A X-PLOR>ATOM 673 HO2' CYT 21 13.366 1.403 -1.347 1.00 0.00 A X-PLOR>ATOM 674 H3' CYT 21 13.117 -0.860 -0.416 1.00 0.00 A X-PLOR>ATOM 675 C3' CYT 21 14.055 0.625 -0.108 1.00 0.00 A X-PLOR>ATOM 676 O3' CYT 21 14.625 0.443 -0.091 1.00 0.00 A X-PLOR>ATOM 677 H3T CYT 21 14.286 0.554 -1.677 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 =5975.315 grad(E)=205.693 E(BOND)=2057.185 E(ANGL)=2425.067 | | E(DIHE)=0.000 E(IMPR)=743.382 E(VDW )=36.519 E(CDIH)=216.647 | | E(NOE )=463.368 E(PLAN)=33.148 | ------------------------------------------------------------------------------- X-PLOR>evaluate ($e_minus=$ener) EVALUATE: symbol $E_MINUS set to 5975.32 (real) X-PLOR>coordinates copy end COOR: selected main coordinates copied to comp X-PLOR>vector do (x=store7) (all) SELRPN: 677 atoms have been selected out of 677 X-PLOR>vector do (y=store8) (all) SELRPN: 677 atoms have been selected out of 677 X-PLOR>vector do (z=store9) (all) SELRPN: 677 atoms have been selected out of 677 X-PLOR>energy end NBONDS: found 18190 intra-atom interactions --------------- cycle= 2 -------------------------------------------------- | Etotal =24808.505 grad(E)=191.035 E(BOND)=2681.453 E(ANGL)=6113.153 | | E(DIHE)=0.000 E(IMPR)=1816.248 E(VDW )=192.701 E(CDIH)=1234.813 | | E(NOE )=12428.397 E(PLAN)=341.740 | ------------------------------------------------------------------------------- X-PLOR>evaluate ($e_plus=$ener) EVALUATE: symbol $E_PLUS set to 24808.5 (real) X-PLOR>if ($e_plus > $e_minus) then NEXTCD: condition evaluated as true X-PLOR> evaluate ($hand=-1) EVALUATE: symbol $HAND set to -1.00000 (real) X-PLOR> coordinates swap end COOR: selected coordinates swaped (main<->comp) X-PLOR>else X-PLOR> evaluate ($hand=1) X-PLOR> vector do (vx=store4) (all) X-PLOR> vector do (vy=store5) (all) X-PLOR> vector do (vz=store6) (all) X-PLOR>end if X-PLOR> X-PLOR>! Increase VDW interaction and cool. X-PLOR> X-PLOR>restraints dihedral scale=800 end X-PLOR> X-PLOR>evaluate ($bath=$init_t) EVALUATE: symbol $BATH set to 3000.00 (real) X-PLOR>evaluate ($ncycle=($init_t-$final_t)/$tempstep) EVALUATE: symbol $NCYCLE set to 54.0000 (real) X-PLOR>evaluate ($nstep=int($cool_steps/$ncycle)) EVALUATE: symbol $NSTEP set to 138.000 (real) X-PLOR> X-PLOR>evaluate ($ini_rad=0.9) EVALUATE: symbol $INI_RAD set to 0.900000 (real) X-PLOR>evaluate ($fin_rad=0.75) EVALUATE: symbol $FIN_RAD set to 0.750000 (real) X-PLOR>evaluate ($radius=$ini_rad) EVALUATE: symbol $RADIUS set to 0.900000 (real) X-PLOR>evaluate ($radfact=($fin_rad/$ini_rad)^(1/$ncycle)) EVALUATE: symbol $RADFACT set to 0.996629 (real) X-PLOR>evaluate ($ini_con=0.003) EVALUATE: symbol $INI_CON set to 0.300000E-02 (real) X-PLOR>evaluate ($fin_con=4.0) EVALUATE: symbol $FIN_CON set to 4.00000 (real) X-PLOR>evaluate ($k_vdw=$ini_con) EVALUATE: symbol $K_VDW set to 0.300000E-02 (real) X-PLOR>evaluate ($k_vdwfact=($fin_con/$ini_con)^(1/$ncycle)) EVALUATE: symbol $K_VDWFACT set to 1.14253 (real) X-PLOR> X-PLOR>evaluate ($i_cool=0) EVALUATE: symbol $I_COOL set to 0.000000E+00 (real) X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 1.00000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2950.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.896966 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.342760E-02 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00002 0.00001 -0.00003 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00002 0.00001 -0.00003 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 8950 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=20583.189 E(kin)=6154.706 temperature=3049.915 | | Etotal =14428.483 grad(E)=297.072 E(BOND)=2057.185 E(ANGL)=2425.067 | | E(DIHE)=0.000 E(IMPR)=743.382 E(VDW )=40.469 E(CDIH)=8665.864 | | E(NOE )=463.368 E(PLAN)=33.148 | ------------------------------------------------------------------------------- NBONDS: found 9004 intra-atom interactions NBONDS: found 9003 intra-atom interactions NBONDS: found 9013 intra-atom interactions NBONDS: found 9037 intra-atom interactions NBONDS: found 9017 intra-atom interactions NBONDS: found 9006 intra-atom interactions NBONDS: found 8984 intra-atom interactions NBONDS: found 8981 intra-atom interactions NBONDS: found 8967 intra-atom interactions NBONDS: found 9006 intra-atom interactions NBONDS: found 9010 intra-atom interactions NBONDS: found 9002 intra-atom interactions NBONDS: found 9045 intra-atom interactions NBONDS: found 9041 intra-atom interactions NBONDS: found 9039 intra-atom interactions NBONDS: found 8987 intra-atom interactions NBONDS: found 8939 intra-atom interactions NBONDS: found 8896 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=13237.341 E(kin)=6137.388 temperature=3041.334 | | Etotal =7099.953 grad(E)=207.547 E(BOND)=1949.896 E(ANGL)=3518.624 | | E(DIHE)=0.000 E(IMPR)=720.457 E(VDW )=38.417 E(CDIH)=207.436 | | E(NOE )=646.821 E(PLAN)=18.302 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00002 0.00001 -0.00003 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.03096 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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] : -0.00002 0.00001 -0.00003 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00002 0.00001 -0.00003 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 8896 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=13241.499 E(kin)=6137.388 temperature=3041.334 | | Etotal =7104.111 grad(E)=207.547 E(BOND)=1949.896 E(ANGL)=3518.624 | | E(DIHE)=0.000 E(IMPR)=720.457 E(VDW )=42.575 E(CDIH)=207.436 | | E(NOE )=646.821 E(PLAN)=18.302 | ------------------------------------------------------------------------------- NBONDS: found 8929 intra-atom interactions NBONDS: found 8969 intra-atom interactions NBONDS: found 8935 intra-atom interactions NBONDS: found 8926 intra-atom interactions NBONDS: found 8850 intra-atom interactions NBONDS: found 8838 intra-atom interactions NBONDS: found 8825 intra-atom interactions NBONDS: found 8861 intra-atom interactions NBONDS: found 8886 intra-atom interactions NBONDS: found 8918 intra-atom interactions NBONDS: found 8935 intra-atom interactions NBONDS: found 8954 intra-atom interactions NBONDS: found 8960 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=12507.823 E(kin)=5759.820 temperature=2854.233 | | Etotal =6748.003 grad(E)=202.421 E(BOND)=1888.960 E(ANGL)=3165.020 | | E(DIHE)=0.000 E(IMPR)=709.221 E(VDW )=39.174 E(CDIH)=312.448 | | E(NOE )=612.426 E(PLAN)=20.755 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00002 0.00001 -0.00003 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.984218 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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] : -0.00002 0.00001 -0.00003 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00002 0.00001 -0.00003 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 9015 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=12512.011 E(kin)=5759.820 temperature=2854.233 | | Etotal =6752.191 grad(E)=202.422 E(BOND)=1888.960 E(ANGL)=3165.020 | | E(DIHE)=0.000 E(IMPR)=709.221 E(VDW )=43.362 E(CDIH)=312.448 | | E(NOE )=612.426 E(PLAN)=20.755 | ------------------------------------------------------------------------------- NBONDS: found 9059 intra-atom interactions NBONDS: found 9084 intra-atom interactions NBONDS: found 9064 intra-atom interactions NBONDS: found 9096 intra-atom interactions NBONDS: found 9154 intra-atom interactions NBONDS: found 9163 intra-atom interactions NBONDS: found 9235 intra-atom interactions NBONDS: found 9260 intra-atom interactions NBONDS: found 9249 intra-atom interactions NBONDS: found 9303 intra-atom interactions NBONDS: found 9376 intra-atom interactions NBONDS: found 9430 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=12130.019 E(kin)=5779.084 temperature=2863.779 | | Etotal =6350.935 grad(E)=196.806 E(BOND)=1830.660 E(ANGL)=2961.545 | | E(DIHE)=0.000 E(IMPR)=739.670 E(VDW )=61.276 E(CDIH)=130.284 | | E(NOE )=598.722 E(PLAN)=28.778 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00002 0.00001 -0.00003 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00483 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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] : -0.00002 0.00001 -0.00003 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00002 0.00001 -0.00003 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 9432 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=12136.749 E(kin)=5779.084 temperature=2863.779 | | Etotal =6357.665 grad(E)=196.806 E(BOND)=1830.660 E(ANGL)=2961.545 | | E(DIHE)=0.000 E(IMPR)=739.670 E(VDW )=68.006 E(CDIH)=130.284 | | E(NOE )=598.722 E(PLAN)=28.778 | ------------------------------------------------------------------------------- NBONDS: found 9497 intra-atom interactions NBONDS: found 9541 intra-atom interactions NBONDS: found 9584 intra-atom interactions NBONDS: found 9597 intra-atom interactions NBONDS: found 9615 intra-atom interactions NBONDS: found 9625 intra-atom interactions NBONDS: found 9632 intra-atom interactions NBONDS: found 9659 intra-atom interactions NBONDS: found 9684 intra-atom interactions NBONDS: found 9692 intra-atom interactions NBONDS: found 9664 intra-atom interactions NBONDS: found 9675 intra-atom interactions NBONDS: found 9660 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=11859.739 E(kin)=5777.017 temperature=2862.755 | | Etotal =6082.721 grad(E)=197.750 E(BOND)=1831.224 E(ANGL)=2810.078 | | E(DIHE)=0.000 E(IMPR)=614.086 E(VDW )=75.985 E(CDIH)=160.546 | | E(NOE )=553.977 E(PLAN)=36.825 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00002 0.00001 -0.00003 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.02241 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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] : -0.00002 0.00001 -0.00003 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00002 0.00001 -0.00003 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 9685 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=11868.170 E(kin)=5777.017 temperature=2862.755 | | Etotal =6091.153 grad(E)=197.751 E(BOND)=1831.224 E(ANGL)=2810.078 | | E(DIHE)=0.000 E(IMPR)=614.086 E(VDW )=84.417 E(CDIH)=160.546 | | E(NOE )=553.977 E(PLAN)=36.825 | ------------------------------------------------------------------------------- NBONDS: found 9689 intra-atom interactions NBONDS: found 9685 intra-atom interactions NBONDS: found 9687 intra-atom interactions NBONDS: found 9671 intra-atom interactions NBONDS: found 9620 intra-atom interactions NBONDS: found 9593 intra-atom interactions NBONDS: found 9561 intra-atom interactions NBONDS: found 9545 intra-atom interactions NBONDS: found 9551 intra-atom interactions NBONDS: found 9567 intra-atom interactions NBONDS: found 9532 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=11691.584 E(kin)=5583.812 temperature=2767.013 | | Etotal =6107.773 grad(E)=197.762 E(BOND)=1740.612 E(ANGL)=2627.439 | | E(DIHE)=0.000 E(IMPR)=769.232 E(VDW )=79.713 E(CDIH)=278.190 | | E(NOE )=566.571 E(PLAN)=46.017 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00002 0.00001 -0.00003 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00619 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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] : -0.00002 0.00001 -0.00003 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00002 0.00001 -0.00003 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 9436 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=11700.432 E(kin)=5583.812 temperature=2767.013 | | Etotal =6116.620 grad(E)=197.763 E(BOND)=1740.612 E(ANGL)=2627.439 | | E(DIHE)=0.000 E(IMPR)=769.232 E(VDW )=88.560 E(CDIH)=278.190 | | E(NOE )=566.571 E(PLAN)=46.017 | ------------------------------------------------------------------------------- NBONDS: found 9429 intra-atom interactions NBONDS: found 9441 intra-atom interactions NBONDS: found 9447 intra-atom interactions NBONDS: found 9486 intra-atom interactions NBONDS: found 9506 intra-atom interactions NBONDS: found 9507 intra-atom interactions NBONDS: found 9482 intra-atom interactions NBONDS: found 9467 intra-atom interactions NBONDS: found 9472 intra-atom interactions NBONDS: found 9512 intra-atom interactions NBONDS: found 9522 intra-atom interactions NBONDS: found 9481 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=11248.570 E(kin)=5210.156 temperature=2581.851 | | Etotal =6038.414 grad(E)=192.622 E(BOND)=1769.215 E(ANGL)=2760.867 | | E(DIHE)=0.000 E(IMPR)=664.858 E(VDW )=89.009 E(CDIH)=170.585 | | E(NOE )=562.683 E(PLAN)=21.196 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00002 0.00001 -0.00003 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.956241 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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] : -0.00002 0.00001 -0.00003 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00002 0.00001 -0.00003 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 9493 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=11258.458 E(kin)=5210.156 temperature=2581.851 | | Etotal =6048.302 grad(E)=192.624 E(BOND)=1769.215 E(ANGL)=2760.867 | | E(DIHE)=0.000 E(IMPR)=664.858 E(VDW )=98.897 E(CDIH)=170.585 | | E(NOE )=562.683 E(PLAN)=21.196 | ------------------------------------------------------------------------------- NBONDS: found 9523 intra-atom interactions NBONDS: found 9563 intra-atom interactions NBONDS: found 9611 intra-atom interactions NBONDS: found 9601 intra-atom interactions NBONDS: found 9673 intra-atom interactions NBONDS: found 9734 intra-atom interactions NBONDS: found 9752 intra-atom interactions NBONDS: found 9814 intra-atom interactions NBONDS: found 9876 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=10826.615 E(kin)=5431.062 temperature=2691.319 | | Etotal =5395.553 grad(E)=183.812 E(BOND)=1525.152 E(ANGL)=2513.626 | | E(DIHE)=0.000 E(IMPR)=605.097 E(VDW )=112.716 E(CDIH)=106.481 | | E(NOE )=495.933 E(PLAN)=36.548 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00002 0.00001 -0.00003 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01559 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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] : -0.00002 0.00001 -0.00003 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00002 0.00001 -0.00003 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 9854 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=10839.163 E(kin)=5431.062 temperature=2691.319 | | Etotal =5408.101 grad(E)=183.812 E(BOND)=1525.152 E(ANGL)=2513.626 | | E(DIHE)=0.000 E(IMPR)=605.097 E(VDW )=125.264 E(CDIH)=106.481 | | E(NOE )=495.933 E(PLAN)=36.548 | ------------------------------------------------------------------------------- NBONDS: found 9838 intra-atom interactions NBONDS: found 9783 intra-atom interactions NBONDS: found 9765 intra-atom interactions NBONDS: found 9759 intra-atom interactions NBONDS: found 9810 intra-atom interactions NBONDS: found 9805 intra-atom interactions NBONDS: found 9820 intra-atom interactions NBONDS: found 9863 intra-atom interactions NBONDS: found 9849 intra-atom interactions NBONDS: found 9914 intra-atom interactions NBONDS: found 9951 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=10323.381 E(kin)=5204.280 temperature=2578.939 | | Etotal =5119.101 grad(E)=180.791 E(BOND)=1625.814 E(ANGL)=2292.096 | | E(DIHE)=0.000 E(IMPR)=575.279 E(VDW )=134.160 E(CDIH)=55.447 | | E(NOE )=412.648 E(PLAN)=23.656 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00002 0.00001 -0.00003 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.991900 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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] : -0.00002 0.00001 -0.00003 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00002 0.00001 -0.00003 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 9968 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=10338.411 E(kin)=5204.280 temperature=2578.939 | | Etotal =5134.131 grad(E)=180.792 E(BOND)=1625.814 E(ANGL)=2292.096 | | E(DIHE)=0.000 E(IMPR)=575.279 E(VDW )=149.190 E(CDIH)=55.447 | | E(NOE )=412.648 E(PLAN)=23.656 | ------------------------------------------------------------------------------- NBONDS: found 9998 intra-atom interactions NBONDS: found 10014 intra-atom interactions NBONDS: found 10028 intra-atom interactions NBONDS: found 10088 intra-atom interactions NBONDS: found 10138 intra-atom interactions NBONDS: found 10211 intra-atom interactions NBONDS: found 10167 intra-atom interactions NBONDS: found 10115 intra-atom interactions NBONDS: found 10132 intra-atom interactions NBONDS: found 10167 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=10124.163 E(kin)=5270.177 temperature=2611.594 | | Etotal =4853.987 grad(E)=177.727 E(BOND)=1528.714 E(ANGL)=2164.831 | | E(DIHE)=0.000 E(IMPR)=565.298 E(VDW )=166.125 E(CDIH)=40.611 | | E(NOE )=350.712 E(PLAN)=37.695 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00002 0.00001 -0.00003 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.02415 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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] : -0.00002 0.00001 -0.00003 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00002 0.00001 -0.00003 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 10213 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=10142.891 E(kin)=5270.177 temperature=2611.594 | | Etotal =4872.714 grad(E)=177.728 E(BOND)=1528.714 E(ANGL)=2164.831 | | E(DIHE)=0.000 E(IMPR)=565.298 E(VDW )=184.853 E(CDIH)=40.611 | | E(NOE )=350.712 E(PLAN)=37.695 | ------------------------------------------------------------------------------- NBONDS: found 10168 intra-atom interactions NBONDS: found 10139 intra-atom interactions NBONDS: found 10132 intra-atom interactions NBONDS: found 10146 intra-atom interactions NBONDS: found 10110 intra-atom interactions NBONDS: found 10129 intra-atom interactions NBONDS: found 10155 intra-atom interactions NBONDS: found 10177 intra-atom interactions NBONDS: found 10153 intra-atom interactions NBONDS: found 10145 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=9916.374 E(kin)=5073.607 temperature=2514.185 | | Etotal =4842.767 grad(E)=175.739 E(BOND)=1523.624 E(ANGL)=2160.916 | | E(DIHE)=0.000 E(IMPR)=524.503 E(VDW )=193.063 E(CDIH)=65.701 | | E(NOE )=353.567 E(PLAN)=21.395 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00002 0.00001 -0.00003 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00567 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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] : -0.00002 0.00001 -0.00003 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00002 0.00001 -0.00003 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 10130 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=9938.220 E(kin)=5073.607 temperature=2514.185 | | Etotal =4864.613 grad(E)=175.742 E(BOND)=1523.624 E(ANGL)=2160.916 | | E(DIHE)=0.000 E(IMPR)=524.503 E(VDW )=214.909 E(CDIH)=65.701 | | E(NOE )=353.567 E(PLAN)=21.395 | ------------------------------------------------------------------------------- NBONDS: found 10105 intra-atom interactions NBONDS: found 10144 intra-atom interactions NBONDS: found 10210 intra-atom interactions NBONDS: found 10239 intra-atom interactions NBONDS: found 10211 intra-atom interactions NBONDS: found 10231 intra-atom interactions NBONDS: found 10257 intra-atom interactions NBONDS: found 10296 intra-atom interactions NBONDS: found 10288 intra-atom interactions NBONDS: found 10252 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=9732.763 E(kin)=4941.723 temperature=2448.831 | | Etotal =4791.040 grad(E)=178.456 E(BOND)=1395.303 E(ANGL)=2061.794 | | E(DIHE)=0.000 E(IMPR)=663.674 E(VDW )=190.784 E(CDIH)=75.660 | | E(NOE )=370.940 E(PLAN)=32.885 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00002 0.00001 -0.00003 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.999523 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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] : -0.00002 0.00001 -0.00003 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00002 0.00001 -0.00003 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 10265 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=9754.242 E(kin)=4941.723 temperature=2448.831 | | Etotal =4812.518 grad(E)=178.458 E(BOND)=1395.303 E(ANGL)=2061.794 | | E(DIHE)=0.000 E(IMPR)=663.674 E(VDW )=212.263 E(CDIH)=75.660 | | E(NOE )=370.940 E(PLAN)=32.885 | ------------------------------------------------------------------------------- NBONDS: found 10249 intra-atom interactions NBONDS: found 10215 intra-atom interactions NBONDS: found 10153 intra-atom interactions NBONDS: found 10126 intra-atom interactions NBONDS: found 10088 intra-atom interactions NBONDS: found 10058 intra-atom interactions NBONDS: found 9978 intra-atom interactions NBONDS: found 9918 intra-atom interactions NBONDS: found 9855 intra-atom interactions NBONDS: found 9764 intra-atom interactions NBONDS: found 9762 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=9288.266 E(kin)=4840.841 temperature=2398.840 | | Etotal =4447.425 grad(E)=172.366 E(BOND)=1540.163 E(ANGL)=1905.255 | | E(DIHE)=0.000 E(IMPR)=459.548 E(VDW )=162.963 E(CDIH)=60.334 | | E(NOE )=291.055 E(PLAN)=28.107 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00002 0.00001 -0.00003 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.999517 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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] : -0.00002 0.00001 -0.00003 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00002 0.00001 -0.00003 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 9769 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=9306.342 E(kin)=4840.841 temperature=2398.840 | | Etotal =4465.501 grad(E)=172.367 E(BOND)=1540.163 E(ANGL)=1905.255 | | E(DIHE)=0.000 E(IMPR)=459.548 E(VDW )=181.038 E(CDIH)=60.334 | | E(NOE )=291.055 E(PLAN)=28.107 | ------------------------------------------------------------------------------- NBONDS: found 9722 intra-atom interactions NBONDS: found 9680 intra-atom interactions NBONDS: found 9638 intra-atom interactions NBONDS: found 9600 intra-atom interactions NBONDS: found 9570 intra-atom interactions NBONDS: found 9572 intra-atom interactions NBONDS: found 9589 intra-atom interactions NBONDS: found 9568 intra-atom interactions NBONDS: found 9622 intra-atom interactions NBONDS: found 9603 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=9218.385 E(kin)=4761.734 temperature=2359.639 | | Etotal =4456.651 grad(E)=169.735 E(BOND)=1386.362 E(ANGL)=2020.056 | | E(DIHE)=0.000 E(IMPR)=524.945 E(VDW )=162.191 E(CDIH)=30.926 | | E(NOE )=291.655 E(PLAN)=40.515 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00002 0.00001 -0.00003 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00410 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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] : -0.00002 0.00001 -0.00003 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00002 0.00001 -0.00003 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 9620 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=9236.329 E(kin)=4761.734 temperature=2359.639 | | Etotal =4474.595 grad(E)=169.736 E(BOND)=1386.362 E(ANGL)=2020.056 | | E(DIHE)=0.000 E(IMPR)=524.945 E(VDW )=180.136 E(CDIH)=30.926 | | E(NOE )=291.655 E(PLAN)=40.515 | ------------------------------------------------------------------------------- NBONDS: found 9575 intra-atom interactions NBONDS: found 9575 intra-atom interactions NBONDS: found 9580 intra-atom interactions NBONDS: found 9578 intra-atom interactions NBONDS: found 9592 intra-atom interactions NBONDS: found 9592 intra-atom interactions NBONDS: found 9656 intra-atom interactions NBONDS: found 9713 intra-atom interactions NBONDS: found 9662 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=9138.211 E(kin)=4555.967 temperature=2257.673 | | Etotal =4582.244 grad(E)=175.971 E(BOND)=1360.583 E(ANGL)=2052.969 | | E(DIHE)=0.000 E(IMPR)=527.381 E(VDW )=201.092 E(CDIH)=22.400 | | E(NOE )=371.329 E(PLAN)=46.490 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00002 0.00001 -0.00003 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.981597 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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] : -0.00002 0.00001 -0.00003 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00002 0.00001 -0.00003 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 9650 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=9160.667 E(kin)=4555.967 temperature=2257.673 | | Etotal =4604.700 grad(E)=175.973 E(BOND)=1360.583 E(ANGL)=2052.969 | | E(DIHE)=0.000 E(IMPR)=527.381 E(VDW )=223.548 E(CDIH)=22.400 | | E(NOE )=371.329 E(PLAN)=46.490 | ------------------------------------------------------------------------------- NBONDS: found 9689 intra-atom interactions NBONDS: found 9784 intra-atom interactions NBONDS: found 9837 intra-atom interactions NBONDS: found 9771 intra-atom interactions NBONDS: found 9778 intra-atom interactions NBONDS: found 9837 intra-atom interactions NBONDS: found 9892 intra-atom interactions NBONDS: found 9924 intra-atom interactions NBONDS: found 9902 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=8997.025 E(kin)=4499.907 temperature=2229.893 | | Etotal =4497.118 grad(E)=166.716 E(BOND)=1349.011 E(ANGL)=1889.486 | | E(DIHE)=0.000 E(IMPR)=570.578 E(VDW )=247.365 E(CDIH)=14.334 | | E(NOE )=386.352 E(PLAN)=39.991 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00002 0.00001 -0.00003 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.991064 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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] : -0.00002 0.00001 -0.00003 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00002 0.00001 -0.00003 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 9898 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=9024.811 E(kin)=4499.907 temperature=2229.893 | | Etotal =4524.904 grad(E)=166.720 E(BOND)=1349.011 E(ANGL)=1889.486 | | E(DIHE)=0.000 E(IMPR)=570.578 E(VDW )=275.151 E(CDIH)=14.334 | | E(NOE )=386.352 E(PLAN)=39.991 | ------------------------------------------------------------------------------- NBONDS: found 9915 intra-atom interactions NBONDS: found 9949 intra-atom interactions NBONDS: found 10017 intra-atom interactions NBONDS: found 10020 intra-atom interactions NBONDS: found 10048 intra-atom interactions NBONDS: found 10043 intra-atom interactions NBONDS: found 10098 intra-atom interactions NBONDS: found 10090 intra-atom interactions NBONDS: found 10109 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=8882.340 E(kin)=4392.919 temperature=2176.876 | | Etotal =4489.421 grad(E)=172.323 E(BOND)=1430.383 E(ANGL)=1952.597 | | E(DIHE)=0.000 E(IMPR)=500.956 E(VDW )=275.463 E(CDIH)=24.190 | | E(NOE )=269.277 E(PLAN)=36.555 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00002 0.00001 -0.00003 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.989489 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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] : -0.00002 0.00001 -0.00003 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00002 0.00001 -0.00003 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 10100 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=8913.245 E(kin)=4392.919 temperature=2176.876 | | Etotal =4520.325 grad(E)=172.327 E(BOND)=1430.383 E(ANGL)=1952.597 | | E(DIHE)=0.000 E(IMPR)=500.956 E(VDW )=306.367 E(CDIH)=24.190 | | E(NOE )=269.277 E(PLAN)=36.555 | ------------------------------------------------------------------------------- NBONDS: found 10086 intra-atom interactions NBONDS: found 10098 intra-atom interactions NBONDS: found 10119 intra-atom interactions NBONDS: found 10098 intra-atom interactions NBONDS: found 10118 intra-atom interactions NBONDS: found 10127 intra-atom interactions NBONDS: found 10079 intra-atom interactions NBONDS: found 10076 intra-atom interactions NBONDS: found 10079 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=8777.645 E(kin)=4472.440 temperature=2216.282 | | Etotal =4305.205 grad(E)=159.824 E(BOND)=1330.663 E(ANGL)=1823.854 | | E(DIHE)=0.000 E(IMPR)=518.414 E(VDW )=290.898 E(CDIH)=19.476 | | E(NOE )=300.703 E(PLAN)=21.199 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00002 0.00001 -0.00003 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.03083 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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] : -0.00002 0.00001 -0.00003 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00002 0.00001 -0.00003 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 10064 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=8809.892 E(kin)=4472.440 temperature=2216.282 | | Etotal =4337.451 grad(E)=159.828 E(BOND)=1330.663 E(ANGL)=1823.854 | | E(DIHE)=0.000 E(IMPR)=518.414 E(VDW )=323.144 E(CDIH)=19.476 | | E(NOE )=300.703 E(PLAN)=21.199 | ------------------------------------------------------------------------------- NBONDS: found 10024 intra-atom interactions NBONDS: found 9964 intra-atom interactions NBONDS: found 9976 intra-atom interactions NBONDS: found 10061 intra-atom interactions NBONDS: found 10028 intra-atom interactions NBONDS: found 10056 intra-atom interactions NBONDS: found 10056 intra-atom interactions NBONDS: found 10102 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=8630.887 E(kin)=4118.865 temperature=2041.070 | | Etotal =4512.023 grad(E)=168.791 E(BOND)=1373.650 E(ANGL)=1888.751 | | E(DIHE)=0.000 E(IMPR)=559.404 E(VDW )=327.094 E(CDIH)=20.869 | | E(NOE )=319.257 E(PLAN)=22.999 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00002 0.00001 -0.00003 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.971938 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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] : -0.00002 0.00001 -0.00003 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00002 0.00001 -0.00003 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 10100 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=8667.103 E(kin)=4118.865 temperature=2041.070 | | Etotal =4548.238 grad(E)=168.789 E(BOND)=1373.650 E(ANGL)=1888.751 | | E(DIHE)=0.000 E(IMPR)=559.404 E(VDW )=363.309 E(CDIH)=20.869 | | E(NOE )=319.257 E(PLAN)=22.999 | ------------------------------------------------------------------------------- NBONDS: found 10096 intra-atom interactions NBONDS: found 10068 intra-atom interactions NBONDS: found 10031 intra-atom interactions NBONDS: found 10064 intra-atom interactions NBONDS: found 10063 intra-atom interactions NBONDS: found 10096 intra-atom interactions NBONDS: found 10090 intra-atom interactions NBONDS: found 10089 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=8537.416 E(kin)=4174.236 temperature=2068.509 | | Etotal =4363.180 grad(E)=161.918 E(BOND)=1314.056 E(ANGL)=1809.596 | | E(DIHE)=0.000 E(IMPR)=447.586 E(VDW )=380.938 E(CDIH)=30.916 | | E(NOE )=346.736 E(PLAN)=33.352 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00002 0.00001 -0.00003 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00903 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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] : -0.00002 0.00001 -0.00003 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00002 0.00001 -0.00003 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 10066 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=8580.303 E(kin)=4174.236 temperature=2068.509 | | Etotal =4406.067 grad(E)=161.919 E(BOND)=1314.056 E(ANGL)=1809.596 | | E(DIHE)=0.000 E(IMPR)=447.586 E(VDW )=423.826 E(CDIH)=30.916 | | E(NOE )=346.736 E(PLAN)=33.352 | ------------------------------------------------------------------------------- NBONDS: found 10048 intra-atom interactions NBONDS: found 9996 intra-atom interactions NBONDS: found 9992 intra-atom interactions NBONDS: found 9921 intra-atom interactions NBONDS: found 9906 intra-atom interactions NBONDS: found 9839 intra-atom interactions NBONDS: found 9851 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=8392.498 E(kin)=3933.401 temperature=1949.165 | | Etotal =4459.097 grad(E)=165.165 E(BOND)=1403.789 E(ANGL)=1824.017 | | E(DIHE)=0.000 E(IMPR)=467.707 E(VDW )=386.720 E(CDIH)=16.832 | | E(NOE )=340.230 E(PLAN)=19.803 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00002 0.00001 -0.00003 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.974583 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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] : -0.00002 0.00001 -0.00003 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00002 0.00001 -0.00003 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 9792 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=8435.615 E(kin)=3933.401 temperature=1949.165 | | Etotal =4502.214 grad(E)=165.166 E(BOND)=1403.789 E(ANGL)=1824.017 | | E(DIHE)=0.000 E(IMPR)=467.707 E(VDW )=429.836 E(CDIH)=16.832 | | E(NOE )=340.230 E(PLAN)=19.803 | ------------------------------------------------------------------------------- NBONDS: found 9789 intra-atom interactions NBONDS: found 9776 intra-atom interactions NBONDS: found 9748 intra-atom interactions NBONDS: found 9677 intra-atom interactions NBONDS: found 9663 intra-atom interactions NBONDS: found 9609 intra-atom interactions NBONDS: found 9605 intra-atom interactions NBONDS: found 9543 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=8147.145 E(kin)=3900.813 temperature=1933.017 | | Etotal =4246.332 grad(E)=156.154 E(BOND)=1254.262 E(ANGL)=1779.919 | | E(DIHE)=0.000 E(IMPR)=498.573 E(VDW )=304.561 E(CDIH)=15.344 | | E(NOE )=366.986 E(PLAN)=26.686 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00002 0.00001 -0.00003 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.991291 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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] : -0.00002 0.00001 -0.00003 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00002 0.00001 -0.00003 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 9543 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=8180.402 E(kin)=3900.813 temperature=1933.017 | | Etotal =4279.589 grad(E)=156.154 E(BOND)=1254.262 E(ANGL)=1779.919 | | E(DIHE)=0.000 E(IMPR)=498.573 E(VDW )=337.817 E(CDIH)=15.344 | | E(NOE )=366.986 E(PLAN)=26.686 | ------------------------------------------------------------------------------- NBONDS: found 9490 intra-atom interactions NBONDS: found 9459 intra-atom interactions NBONDS: found 9403 intra-atom interactions NBONDS: found 9440 intra-atom interactions NBONDS: found 9429 intra-atom interactions NBONDS: found 9387 intra-atom interactions NBONDS: found 9401 intra-atom interactions NBONDS: found 9365 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=7977.662 E(kin)=3847.991 temperature=1906.841 | | Etotal =4129.671 grad(E)=156.994 E(BOND)=1198.387 E(ANGL)=1748.056 | | E(DIHE)=0.000 E(IMPR)=478.212 E(VDW )=323.936 E(CDIH)=13.578 | | E(NOE )=334.189 E(PLAN)=33.312 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00002 0.00001 -0.00003 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00360 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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] : -0.00002 0.00001 -0.00003 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00002 0.00001 -0.00003 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 9318 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=8013.191 E(kin)=3847.991 temperature=1906.841 | | Etotal =4165.199 grad(E)=156.993 E(BOND)=1198.387 E(ANGL)=1748.056 | | E(DIHE)=0.000 E(IMPR)=478.212 E(VDW )=359.464 E(CDIH)=13.578 | | E(NOE )=334.189 E(PLAN)=33.312 | ------------------------------------------------------------------------------- NBONDS: found 9289 intra-atom interactions NBONDS: found 9283 intra-atom interactions NBONDS: found 9243 intra-atom interactions NBONDS: found 9263 intra-atom interactions NBONDS: found 9172 intra-atom interactions NBONDS: found 9127 intra-atom interactions NBONDS: found 9104 intra-atom interactions NBONDS: found 9122 intra-atom interactions NBONDS: found 9080 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=7629.719 E(kin)=3696.086 temperature=1831.566 | | Etotal =3933.633 grad(E)=156.110 E(BOND)=1124.828 E(ANGL)=1682.586 | | E(DIHE)=0.000 E(IMPR)=440.264 E(VDW )=330.223 E(CDIH)=13.150 | | E(NOE )=312.752 E(PLAN)=29.831 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00002 0.00001 -0.00003 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.990036 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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] : -0.00002 0.00001 -0.00003 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00002 0.00001 -0.00003 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 9060 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=7665.788 E(kin)=3696.086 temperature=1831.566 | | Etotal =3969.702 grad(E)=156.113 E(BOND)=1124.828 E(ANGL)=1682.586 | | E(DIHE)=0.000 E(IMPR)=440.264 E(VDW )=366.292 E(CDIH)=13.150 | | E(NOE )=312.752 E(PLAN)=29.831 | ------------------------------------------------------------------------------- NBONDS: found 9041 intra-atom interactions NBONDS: found 9008 intra-atom interactions NBONDS: found 8948 intra-atom interactions NBONDS: found 8887 intra-atom interactions NBONDS: found 8836 intra-atom interactions NBONDS: found 8764 intra-atom interactions NBONDS: found 8676 intra-atom interactions NBONDS: found 8626 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=7435.439 E(kin)=3773.755 temperature=1870.054 | | Etotal =3661.684 grad(E)=146.975 E(BOND)=1097.313 E(ANGL)=1562.690 | | E(DIHE)=0.000 E(IMPR)=396.635 E(VDW )=255.188 E(CDIH)=14.789 | | E(NOE )=306.932 E(PLAN)=28.136 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00002 0.00001 -0.00003 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.03892 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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] : -0.00002 0.00001 -0.00003 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00002 0.00001 -0.00003 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 8638 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=7462.615 E(kin)=3773.755 temperature=1870.054 | | Etotal =3688.860 grad(E)=146.982 E(BOND)=1097.313 E(ANGL)=1562.690 | | E(DIHE)=0.000 E(IMPR)=396.635 E(VDW )=282.364 E(CDIH)=14.789 | | E(NOE )=306.932 E(PLAN)=28.136 | ------------------------------------------------------------------------------- NBONDS: found 8626 intra-atom interactions NBONDS: found 8557 intra-atom interactions NBONDS: found 8461 intra-atom interactions NBONDS: found 8378 intra-atom interactions NBONDS: found 8354 intra-atom interactions NBONDS: found 8339 intra-atom interactions NBONDS: found 8261 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=6994.243 E(kin)=3564.949 temperature=1766.582 | | Etotal =3429.293 grad(E)=146.985 E(BOND)=1079.157 E(ANGL)=1468.380 | | E(DIHE)=0.000 E(IMPR)=410.999 E(VDW )=197.950 E(CDIH)=14.651 | | E(NOE )=226.218 E(PLAN)=31.938 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00002 0.00001 -0.00003 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00948 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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] : -0.00002 0.00001 -0.00003 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00002 0.00001 -0.00003 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 8253 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=7015.159 E(kin)=3564.949 temperature=1766.582 | | Etotal =3450.210 grad(E)=146.986 E(BOND)=1079.157 E(ANGL)=1468.380 | | E(DIHE)=0.000 E(IMPR)=410.999 E(VDW )=218.867 E(CDIH)=14.651 | | E(NOE )=226.218 E(PLAN)=31.938 | ------------------------------------------------------------------------------- NBONDS: found 8176 intra-atom interactions NBONDS: found 8114 intra-atom interactions NBONDS: found 8093 intra-atom interactions NBONDS: found 8024 intra-atom interactions NBONDS: found 7982 intra-atom interactions NBONDS: found 7959 intra-atom interactions NBONDS: found 7912 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=6721.279 E(kin)=3444.584 temperature=1706.936 | | Etotal =3276.695 grad(E)=142.413 E(BOND)=1039.718 E(ANGL)=1400.152 | | E(DIHE)=0.000 E(IMPR)=337.427 E(VDW )=168.509 E(CDIH)=12.508 | | E(NOE )=288.641 E(PLAN)=29.741 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00002 0.00001 -0.00003 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00408 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 27.0000 (real) X-PLOR> evaluate ($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] : -0.00002 0.00001 -0.00003 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00002 0.00001 -0.00003 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7872 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=6738.374 E(kin)=3444.584 temperature=1706.936 | | Etotal =3293.790 grad(E)=142.415 E(BOND)=1039.718 E(ANGL)=1400.152 | | E(DIHE)=0.000 E(IMPR)=337.427 E(VDW )=185.604 E(CDIH)=12.508 | | E(NOE )=288.641 E(PLAN)=29.741 | ------------------------------------------------------------------------------- NBONDS: found 7862 intra-atom interactions NBONDS: found 7843 intra-atom interactions NBONDS: found 7834 intra-atom interactions NBONDS: found 7831 intra-atom interactions NBONDS: found 7779 intra-atom interactions NBONDS: found 7741 intra-atom interactions NBONDS: found 7750 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=6509.680 E(kin)=3319.384 temperature=1644.894 | | Etotal =3190.296 grad(E)=139.921 E(BOND)=1056.013 E(ANGL)=1282.049 | | E(DIHE)=0.000 E(IMPR)=378.766 E(VDW )=132.584 E(CDIH)=31.428 | | E(NOE )=283.194 E(PLAN)=26.261 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00002 0.00001 -0.00003 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.996906 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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] : -0.00002 0.00001 -0.00003 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00002 0.00001 -0.00003 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7718 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=6522.585 E(kin)=3319.384 temperature=1644.894 | | Etotal =3203.201 grad(E)=139.922 E(BOND)=1056.013 E(ANGL)=1282.049 | | E(DIHE)=0.000 E(IMPR)=378.766 E(VDW )=145.490 E(CDIH)=31.428 | | E(NOE )=283.194 E(PLAN)=26.261 | ------------------------------------------------------------------------------- NBONDS: found 7711 intra-atom interactions NBONDS: found 7698 intra-atom interactions NBONDS: found 7677 intra-atom interactions NBONDS: found 7672 intra-atom interactions NBONDS: found 7664 intra-atom interactions NBONDS: found 7641 intra-atom interactions NBONDS: found 7630 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=6309.399 E(kin)=3199.694 temperature=1585.583 | | Etotal =3109.705 grad(E)=138.362 E(BOND)=963.869 E(ANGL)=1323.296 | | E(DIHE)=0.000 E(IMPR)=405.159 E(VDW )=97.760 E(CDIH)=28.187 | | E(NOE )=273.273 E(PLAN)=18.161 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00002 0.00001 -0.00003 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.990989 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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] : -0.00002 0.00001 -0.00003 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00002 0.00001 -0.00003 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7599 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=6318.245 E(kin)=3199.694 temperature=1585.583 | | Etotal =3118.551 grad(E)=138.366 E(BOND)=963.869 E(ANGL)=1323.296 | | E(DIHE)=0.000 E(IMPR)=405.159 E(VDW )=106.606 E(CDIH)=28.187 | | E(NOE )=273.273 E(PLAN)=18.161 | ------------------------------------------------------------------------------- NBONDS: found 7601 intra-atom interactions NBONDS: found 7608 intra-atom interactions NBONDS: found 7567 intra-atom interactions NBONDS: found 7572 intra-atom interactions NBONDS: found 7620 intra-atom interactions NBONDS: found 7630 intra-atom interactions NBONDS: found 7652 intra-atom interactions NBONDS: found 7644 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=6167.740 E(kin)=3100.403 temperature=1536.380 | | Etotal =3067.336 grad(E)=137.983 E(BOND)=942.375 E(ANGL)=1264.396 | | E(DIHE)=0.000 E(IMPR)=400.364 E(VDW )=132.376 E(CDIH)=26.279 | | E(NOE )=275.147 E(PLAN)=26.399 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00002 0.00001 -0.00003 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.991213 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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] : -0.00002 0.00001 -0.00003 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00002 0.00001 -0.00003 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7640 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=6180.338 E(kin)=3100.403 temperature=1536.380 | | Etotal =3079.935 grad(E)=137.989 E(BOND)=942.375 E(ANGL)=1264.396 | | E(DIHE)=0.000 E(IMPR)=400.364 E(VDW )=144.974 E(CDIH)=26.279 | | E(NOE )=275.147 E(PLAN)=26.399 | ------------------------------------------------------------------------------- NBONDS: found 7629 intra-atom interactions NBONDS: found 7619 intra-atom interactions NBONDS: found 7584 intra-atom interactions NBONDS: found 7595 intra-atom interactions NBONDS: found 7589 intra-atom interactions NBONDS: found 7606 intra-atom interactions NBONDS: found 7603 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=5987.807 E(kin)=3075.334 temperature=1523.957 | | Etotal =2912.473 grad(E)=137.533 E(BOND)=947.189 E(ANGL)=1244.966 | | E(DIHE)=0.000 E(IMPR)=346.422 E(VDW )=134.806 E(CDIH)=26.481 | | E(NOE )=186.724 E(PLAN)=25.884 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00002 0.00001 -0.00003 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01597 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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] : -0.00002 0.00001 -0.00003 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00002 0.00001 -0.00003 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7603 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=6000.469 E(kin)=3075.334 temperature=1523.957 | | Etotal =2925.135 grad(E)=137.540 E(BOND)=947.189 E(ANGL)=1244.966 | | E(DIHE)=0.000 E(IMPR)=346.422 E(VDW )=147.468 E(CDIH)=26.481 | | E(NOE )=186.724 E(PLAN)=25.884 | ------------------------------------------------------------------------------- NBONDS: found 7622 intra-atom interactions NBONDS: found 7643 intra-atom interactions NBONDS: found 7662 intra-atom interactions NBONDS: found 7652 intra-atom interactions NBONDS: found 7635 intra-atom interactions NBONDS: found 7620 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=5805.985 E(kin)=2945.357 temperature=1459.548 | | Etotal =2860.627 grad(E)=133.927 E(BOND)=903.836 E(ANGL)=1196.645 | | E(DIHE)=0.000 E(IMPR)=366.317 E(VDW )=139.622 E(CDIH)=24.341 | | E(NOE )=204.128 E(PLAN)=25.738 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00002 0.00001 -0.00003 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00659 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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] : -0.00002 0.00001 -0.00003 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00002 0.00001 -0.00003 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7653 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=5819.057 E(kin)=2945.357 temperature=1459.548 | | Etotal =2873.700 grad(E)=133.933 E(BOND)=903.836 E(ANGL)=1196.645 | | E(DIHE)=0.000 E(IMPR)=366.317 E(VDW )=152.694 E(CDIH)=24.341 | | E(NOE )=204.128 E(PLAN)=25.738 | ------------------------------------------------------------------------------- NBONDS: found 7666 intra-atom interactions NBONDS: found 7649 intra-atom interactions NBONDS: found 7621 intra-atom interactions NBONDS: found 7662 intra-atom interactions NBONDS: found 7642 intra-atom interactions NBONDS: found 7600 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=5644.414 E(kin)=2731.932 temperature=1353.787 | | Etotal =2912.481 grad(E)=136.314 E(BOND)=978.660 E(ANGL)=1168.498 | | E(DIHE)=0.000 E(IMPR)=333.757 E(VDW )=134.305 E(CDIH)=14.019 | | E(NOE )=254.799 E(PLAN)=28.444 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00002 0.00001 -0.00003 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.966991 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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] : -0.00002 0.00001 -0.00003 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00002 0.00001 -0.00003 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7641 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=5656.474 E(kin)=2731.932 temperature=1353.787 | | Etotal =2924.542 grad(E)=136.323 E(BOND)=978.660 E(ANGL)=1168.498 | | E(DIHE)=0.000 E(IMPR)=333.757 E(VDW )=146.366 E(CDIH)=14.019 | | E(NOE )=254.799 E(PLAN)=28.444 | ------------------------------------------------------------------------------- NBONDS: found 7610 intra-atom interactions NBONDS: found 7562 intra-atom interactions NBONDS: found 7560 intra-atom interactions NBONDS: found 7537 intra-atom interactions NBONDS: found 7539 intra-atom interactions NBONDS: found 7543 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=5446.720 E(kin)=2702.401 temperature=1339.153 | | Etotal =2744.319 grad(E)=129.859 E(BOND)=838.294 E(ANGL)=1168.466 | | E(DIHE)=0.000 E(IMPR)=343.572 E(VDW )=110.390 E(CDIH)=7.595 | | E(NOE )=253.200 E(PLAN)=22.801 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00002 0.00001 -0.00003 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.991965 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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] : -0.00002 0.00001 -0.00003 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00002 0.00001 -0.00003 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7512 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=5455.774 E(kin)=2702.401 temperature=1339.153 | | Etotal =2753.373 grad(E)=129.859 E(BOND)=838.294 E(ANGL)=1168.466 | | E(DIHE)=0.000 E(IMPR)=343.572 E(VDW )=119.445 E(CDIH)=7.595 | | E(NOE )=253.200 E(PLAN)=22.801 | ------------------------------------------------------------------------------- NBONDS: found 7471 intra-atom interactions NBONDS: found 7435 intra-atom interactions NBONDS: found 7405 intra-atom interactions NBONDS: found 7400 intra-atom interactions NBONDS: found 7336 intra-atom interactions NBONDS: found 7317 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=5198.810 E(kin)=2549.042 temperature=1263.157 | | Etotal =2649.769 grad(E)=129.548 E(BOND)=824.723 E(ANGL)=1094.746 | | E(DIHE)=0.000 E(IMPR)=344.715 E(VDW )=91.465 E(CDIH)=20.787 | | E(NOE )=248.032 E(PLAN)=25.302 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00002 0.00001 -0.00003 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.971659 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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] : -0.00002 0.00001 -0.00003 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00002 0.00001 -0.00003 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7344 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=5205.736 E(kin)=2549.042 temperature=1263.157 | | Etotal =2656.694 grad(E)=129.553 E(BOND)=824.723 E(ANGL)=1094.746 | | E(DIHE)=0.000 E(IMPR)=344.715 E(VDW )=98.390 E(CDIH)=20.787 | | E(NOE )=248.032 E(PLAN)=25.302 | ------------------------------------------------------------------------------- NBONDS: found 7331 intra-atom interactions NBONDS: found 7304 intra-atom interactions NBONDS: found 7300 intra-atom interactions NBONDS: found 7329 intra-atom interactions NBONDS: found 7295 intra-atom interactions NBONDS: found 7255 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=4982.295 E(kin)=2473.965 temperature=1225.954 | | Etotal =2508.330 grad(E)=124.079 E(BOND)=787.567 E(ANGL)=1089.980 | | E(DIHE)=0.000 E(IMPR)=305.744 E(VDW )=80.436 E(CDIH)=10.655 | | E(NOE )=209.390 E(PLAN)=24.557 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00002 0.00001 -0.00003 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.980763 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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] : -0.00002 0.00001 -0.00003 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00002 0.00001 -0.00003 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7242 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=4988.518 E(kin)=2473.965 temperature=1225.954 | | Etotal =2514.553 grad(E)=124.077 E(BOND)=787.567 E(ANGL)=1089.980 | | E(DIHE)=0.000 E(IMPR)=305.744 E(VDW )=86.659 E(CDIH)=10.655 | | E(NOE )=209.390 E(PLAN)=24.557 | ------------------------------------------------------------------------------- NBONDS: found 7219 intra-atom interactions NBONDS: found 7217 intra-atom interactions NBONDS: found 7205 intra-atom interactions NBONDS: found 7158 intra-atom interactions NBONDS: found 7192 intra-atom interactions NBONDS: found 7138 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=4850.060 E(kin)=2396.198 temperature=1187.416 | | Etotal =2453.863 grad(E)=124.050 E(BOND)=786.194 E(ANGL)=1029.196 | | E(DIHE)=0.000 E(IMPR)=327.785 E(VDW )=70.556 E(CDIH)=8.698 | | E(NOE )=206.585 E(PLAN)=24.848 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00002 0.00001 -0.00003 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.989514 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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] : -0.00002 0.00001 -0.00003 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00002 0.00001 -0.00003 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7140 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=4855.087 E(kin)=2396.198 temperature=1187.416 | | Etotal =2458.889 grad(E)=124.058 E(BOND)=786.194 E(ANGL)=1029.196 | | E(DIHE)=0.000 E(IMPR)=327.785 E(VDW )=75.583 E(CDIH)=8.698 | | E(NOE )=206.585 E(PLAN)=24.848 | ------------------------------------------------------------------------------- NBONDS: found 7119 intra-atom interactions NBONDS: found 7128 intra-atom interactions NBONDS: found 7128 intra-atom interactions NBONDS: found 7185 intra-atom interactions NBONDS: found 7222 intra-atom interactions NBONDS: found 7254 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=4630.962 E(kin)=2384.294 temperature=1181.518 | | Etotal =2246.668 grad(E)=120.080 E(BOND)=665.332 E(ANGL)=1028.616 | | E(DIHE)=0.000 E(IMPR)=227.497 E(VDW )=79.512 E(CDIH)=15.980 | | E(NOE )=213.361 E(PLAN)=16.371 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00002 0.00001 -0.00003 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.02741 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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] : -0.00002 0.00001 -0.00003 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00002 0.00001 -0.00003 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals 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)=4636.440 E(kin)=2384.294 temperature=1181.518 | | Etotal =2252.147 grad(E)=120.085 E(BOND)=665.332 E(ANGL)=1028.616 | | E(DIHE)=0.000 E(IMPR)=227.497 E(VDW )=84.991 E(CDIH)=15.980 | | E(NOE )=213.361 E(PLAN)=16.371 | ------------------------------------------------------------------------------- NBONDS: found 7269 intra-atom interactions NBONDS: found 7333 intra-atom interactions NBONDS: found 7342 intra-atom interactions NBONDS: found 7363 intra-atom interactions NBONDS: found 7397 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=4447.448 E(kin)=2196.377 temperature=1088.397 | | Etotal =2251.072 grad(E)=119.633 E(BOND)=705.568 E(ANGL)=1048.006 | | E(DIHE)=0.000 E(IMPR)=256.727 E(VDW )=100.505 E(CDIH)=6.442 | | E(NOE )=112.249 E(PLAN)=21.575 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00002 0.00001 -0.00003 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.989452 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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] : -0.00002 0.00001 -0.00003 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00002 0.00001 -0.00003 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7404 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=4455.130 E(kin)=2196.377 temperature=1088.397 | | Etotal =2258.753 grad(E)=119.645 E(BOND)=705.568 E(ANGL)=1048.006 | | E(DIHE)=0.000 E(IMPR)=256.727 E(VDW )=108.186 E(CDIH)=6.442 | | E(NOE )=112.249 E(PLAN)=21.575 | ------------------------------------------------------------------------------- NBONDS: found 7366 intra-atom interactions NBONDS: found 7329 intra-atom interactions NBONDS: found 7358 intra-atom interactions NBONDS: found 7385 intra-atom interactions NBONDS: found 7400 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=4255.466 E(kin)=2149.984 temperature=1065.407 | | Etotal =2105.481 grad(E)=111.528 E(BOND)=671.058 E(ANGL)=938.280 | | E(DIHE)=0.000 E(IMPR)=245.348 E(VDW )=99.559 E(CDIH)=0.356 | | E(NOE )=135.296 E(PLAN)=15.584 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00002 0.00001 -0.00003 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01467 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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] : -0.00002 0.00001 -0.00003 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00002 0.00001 -0.00003 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7406 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=4262.617 E(kin)=2149.984 temperature=1065.407 | | Etotal =2112.633 grad(E)=111.533 E(BOND)=671.058 E(ANGL)=938.280 | | E(DIHE)=0.000 E(IMPR)=245.348 E(VDW )=106.711 E(CDIH)=0.356 | | E(NOE )=135.296 E(PLAN)=15.584 | ------------------------------------------------------------------------------- NBONDS: found 7411 intra-atom interactions NBONDS: found 7418 intra-atom interactions NBONDS: found 7445 intra-atom interactions NBONDS: found 7487 intra-atom interactions NBONDS: found 7463 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=4121.607 E(kin)=2047.051 temperature=1014.400 | | Etotal =2074.555 grad(E)=113.394 E(BOND)=617.322 E(ANGL)=898.330 | | E(DIHE)=0.000 E(IMPR)=244.942 E(VDW )=110.760 E(CDIH)=4.252 | | E(NOE )=178.200 E(PLAN)=20.749 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00002 0.00001 -0.00003 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01440 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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] : -0.00002 0.00001 -0.00003 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00002 0.00001 -0.00003 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7468 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=4130.255 E(kin)=2047.051 temperature=1014.400 | | Etotal =2083.203 grad(E)=113.397 E(BOND)=617.322 E(ANGL)=898.330 | | E(DIHE)=0.000 E(IMPR)=244.942 E(VDW )=119.408 E(CDIH)=4.252 | | E(NOE )=178.200 E(PLAN)=20.749 | ------------------------------------------------------------------------------- NBONDS: found 7501 intra-atom interactions NBONDS: found 7518 intra-atom interactions NBONDS: found 7492 intra-atom interactions NBONDS: found 7465 intra-atom interactions NBONDS: found 7438 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=3966.961 E(kin)=1901.202 temperature=942.125 | | Etotal =2065.759 grad(E)=111.987 E(BOND)=598.157 E(ANGL)=888.110 | | E(DIHE)=0.000 E(IMPR)=254.380 E(VDW )=101.247 E(CDIH)=13.132 | | E(NOE )=187.223 E(PLAN)=23.511 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00002 0.00001 -0.00003 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.991711 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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] : -0.00002 0.00001 -0.00003 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00002 0.00001 -0.00003 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7435 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=3974.001 E(kin)=1901.202 temperature=942.125 | | Etotal =2072.799 grad(E)=111.995 E(BOND)=598.157 E(ANGL)=888.110 | | E(DIHE)=0.000 E(IMPR)=254.380 E(VDW )=108.287 E(CDIH)=13.132 | | E(NOE )=187.223 E(PLAN)=23.511 | ------------------------------------------------------------------------------- NBONDS: found 7449 intra-atom interactions NBONDS: found 7438 intra-atom interactions NBONDS: found 7438 intra-atom interactions NBONDS: found 7462 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=3801.347 E(kin)=1816.163 temperature=899.985 | | Etotal =1985.184 grad(E)=110.517 E(BOND)=599.821 E(ANGL)=890.104 | | E(DIHE)=0.000 E(IMPR)=222.937 E(VDW )=109.303 E(CDIH)=10.919 | | E(NOE )=132.783 E(PLAN)=19.317 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00002 0.00001 -0.00003 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.999984 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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] : -0.00002 0.00001 -0.00003 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00002 0.00001 -0.00003 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7485 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=3808.863 E(kin)=1816.163 temperature=899.985 | | Etotal =1992.699 grad(E)=110.522 E(BOND)=599.821 E(ANGL)=890.104 | | E(DIHE)=0.000 E(IMPR)=222.937 E(VDW )=116.818 E(CDIH)=10.919 | | E(NOE )=132.783 E(PLAN)=19.317 | ------------------------------------------------------------------------------- NBONDS: found 7484 intra-atom interactions NBONDS: found 7459 intra-atom interactions NBONDS: found 7431 intra-atom interactions NBONDS: found 7434 intra-atom interactions NBONDS: found 7451 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=3587.935 E(kin)=1759.707 temperature=872.009 | | Etotal =1828.228 grad(E)=107.905 E(BOND)=554.896 E(ANGL)=808.491 | | E(DIHE)=0.000 E(IMPR)=221.473 E(VDW )=107.391 E(CDIH)=4.730 | | E(NOE )=115.223 E(PLAN)=16.024 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00002 0.00001 -0.00003 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.02589 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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] : -0.00002 0.00001 -0.00003 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00002 0.00001 -0.00003 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7459 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=3595.552 E(kin)=1759.707 temperature=872.009 | | Etotal =1835.845 grad(E)=107.911 E(BOND)=554.896 E(ANGL)=808.491 | | E(DIHE)=0.000 E(IMPR)=221.473 E(VDW )=115.008 E(CDIH)=4.730 | | E(NOE )=115.223 E(PLAN)=16.024 | ------------------------------------------------------------------------------- NBONDS: found 7369 intra-atom interactions NBONDS: found 7350 intra-atom interactions NBONDS: found 7339 intra-atom interactions NBONDS: found 7337 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=3341.997 E(kin)=1644.189 temperature=814.765 | | Etotal =1697.807 grad(E)=103.910 E(BOND)=470.911 E(ANGL)=768.754 | | E(DIHE)=0.000 E(IMPR)=219.661 E(VDW )=106.848 E(CDIH)=9.723 | | E(NOE )=100.975 E(PLAN)=20.935 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00002 0.00001 -0.00003 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01846 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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] : -0.00002 0.00001 -0.00003 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00002 0.00001 -0.00003 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals 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)=3349.937 E(kin)=1644.189 temperature=814.765 | | Etotal =1705.747 grad(E)=103.931 E(BOND)=470.911 E(ANGL)=768.754 | | E(DIHE)=0.000 E(IMPR)=219.661 E(VDW )=114.788 E(CDIH)=9.723 | | E(NOE )=100.975 E(PLAN)=20.935 | ------------------------------------------------------------------------------- NBONDS: found 7301 intra-atom interactions NBONDS: found 7316 intra-atom interactions NBONDS: found 7298 intra-atom interactions NBONDS: found 7323 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=3171.733 E(kin)=1567.209 temperature=776.618 | | Etotal =1604.524 grad(E)=99.553 E(BOND)=479.672 E(ANGL)=693.149 | | E(DIHE)=0.000 E(IMPR)=194.634 E(VDW )=96.195 E(CDIH)=9.086 | | E(NOE )=116.342 E(PLAN)=15.446 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00002 0.00001 -0.00003 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.03549 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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] : -0.00002 0.00001 -0.00003 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00002 0.00001 -0.00003 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7324 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=3178.402 E(kin)=1567.209 temperature=776.618 | | Etotal =1611.193 grad(E)=99.558 E(BOND)=479.672 E(ANGL)=693.149 | | E(DIHE)=0.000 E(IMPR)=194.634 E(VDW )=102.864 E(CDIH)=9.086 | | E(NOE )=116.342 E(PLAN)=15.446 | ------------------------------------------------------------------------------- NBONDS: found 7326 intra-atom interactions NBONDS: found 7349 intra-atom interactions NBONDS: found 7283 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=2973.834 E(kin)=1395.651 temperature=691.604 | | Etotal =1578.183 grad(E)=98.254 E(BOND)=462.780 E(ANGL)=690.541 | | E(DIHE)=0.000 E(IMPR)=179.930 E(VDW )=120.569 E(CDIH)=5.711 | | E(NOE )=91.036 E(PLAN)=27.615 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00002 0.00001 -0.00003 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.988005 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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] : -0.00002 0.00001 -0.00003 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00002 0.00001 -0.00003 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7290 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=2983.335 E(kin)=1395.651 temperature=691.604 | | Etotal =1587.684 grad(E)=98.249 E(BOND)=462.780 E(ANGL)=690.541 | | E(DIHE)=0.000 E(IMPR)=179.930 E(VDW )=130.071 E(CDIH)=5.711 | | E(NOE )=91.036 E(PLAN)=27.615 | ------------------------------------------------------------------------------- NBONDS: found 7259 intra-atom interactions NBONDS: found 7221 intra-atom interactions NBONDS: found 7179 intra-atom interactions NBONDS: found 7172 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=2799.267 E(kin)=1330.711 temperature=659.423 | | Etotal =1468.556 grad(E)=94.182 E(BOND)=406.126 E(ANGL)=684.250 | | E(DIHE)=0.000 E(IMPR)=172.646 E(VDW )=106.491 E(CDIH)=6.084 | | E(NOE )=73.770 E(PLAN)=19.190 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00002 0.00001 -0.00003 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01450 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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] : -0.00002 0.00001 -0.00003 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00002 0.00001 -0.00003 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7172 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=2807.295 E(kin)=1330.711 temperature=659.423 | | Etotal =1476.584 grad(E)=94.189 E(BOND)=406.126 E(ANGL)=684.250 | | E(DIHE)=0.000 E(IMPR)=172.646 E(VDW )=114.519 E(CDIH)=6.084 | | E(NOE )=73.770 E(PLAN)=19.190 | ------------------------------------------------------------------------------- NBONDS: found 7167 intra-atom interactions NBONDS: found 7161 intra-atom interactions NBONDS: found 7162 intra-atom interactions NBONDS: found 7171 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=2576.326 E(kin)=1214.050 temperature=601.613 | | Etotal =1362.276 grad(E)=90.991 E(BOND)=374.764 E(ANGL)=599.002 | | E(DIHE)=0.000 E(IMPR)=163.815 E(VDW )=111.036 E(CDIH)=10.253 | | E(NOE )=88.550 E(PLAN)=14.856 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00002 0.00001 -0.00003 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00269 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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] : -0.00002 0.00001 -0.00003 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00002 0.00001 -0.00003 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7176 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=2584.316 E(kin)=1214.050 temperature=601.613 | | Etotal =1370.267 grad(E)=91.007 E(BOND)=374.764 E(ANGL)=599.002 | | E(DIHE)=0.000 E(IMPR)=163.815 E(VDW )=119.026 E(CDIH)=10.253 | | E(NOE )=88.550 E(PLAN)=14.856 | ------------------------------------------------------------------------------- NBONDS: found 7157 intra-atom interactions NBONDS: found 7170 intra-atom interactions NBONDS: found 7121 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=2407.036 E(kin)=1136.086 temperature=562.978 | | Etotal =1270.950 grad(E)=88.882 E(BOND)=342.702 E(ANGL)=565.210 | | E(DIHE)=0.000 E(IMPR)=156.428 E(VDW )=121.017 E(CDIH)=2.543 | | E(NOE )=66.236 E(PLAN)=16.814 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00002 0.00001 -0.00003 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.02360 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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] : -0.00002 0.00001 -0.00003 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00002 0.00001 -0.00003 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7132 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=2415.663 E(kin)=1136.086 temperature=562.978 | | Etotal =1279.577 grad(E)=88.891 E(BOND)=342.702 E(ANGL)=565.210 | | E(DIHE)=0.000 E(IMPR)=156.428 E(VDW )=129.644 E(CDIH)=2.543 | | E(NOE )=66.236 E(PLAN)=16.814 | ------------------------------------------------------------------------------- NBONDS: found 7118 intra-atom interactions NBONDS: found 7112 intra-atom interactions NBONDS: found 7079 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=2198.615 E(kin)=991.710 temperature=491.434 | | Etotal =1206.904 grad(E)=85.064 E(BOND)=340.196 E(ANGL)=493.037 | | E(DIHE)=0.000 E(IMPR)=138.329 E(VDW )=116.975 E(CDIH)=8.351 | | E(NOE )=94.689 E(PLAN)=15.328 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00002 0.00001 -0.00003 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.982868 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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] : -0.00002 0.00001 -0.00003 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00002 0.00001 -0.00003 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7086 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=2207.119 E(kin)=991.710 temperature=491.434 | | Etotal =1215.409 grad(E)=85.071 E(BOND)=340.196 E(ANGL)=493.037 | | E(DIHE)=0.000 E(IMPR)=138.329 E(VDW )=125.480 E(CDIH)=8.351 | | E(NOE )=94.689 E(PLAN)=15.328 | ------------------------------------------------------------------------------- NBONDS: found 7053 intra-atom interactions NBONDS: found 7049 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=2037.368 E(kin)=902.050 temperature=447.004 | | Etotal =1135.318 grad(E)=80.772 E(BOND)=306.126 E(ANGL)=471.431 | | E(DIHE)=0.000 E(IMPR)=135.622 E(VDW )=131.539 E(CDIH)=4.704 | | E(NOE )=72.937 E(PLAN)=12.958 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00002 0.00001 -0.00003 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.993342 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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] : -0.00002 0.00001 -0.00003 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00002 0.00001 -0.00003 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7098 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=2047.828 E(kin)=902.050 temperature=447.004 | | Etotal =1145.778 grad(E)=80.774 E(BOND)=306.126 E(ANGL)=471.431 | | E(DIHE)=0.000 E(IMPR)=135.622 E(VDW )=141.999 E(CDIH)=4.704 | | E(NOE )=72.937 E(PLAN)=12.958 | ------------------------------------------------------------------------------- NBONDS: found 7106 intra-atom interactions NBONDS: found 7137 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=1832.009 E(kin)=823.861 temperature=408.258 | | Etotal =1008.148 grad(E)=74.849 E(BOND)=268.880 E(ANGL)=402.701 | | E(DIHE)=0.000 E(IMPR)=121.715 E(VDW )=130.099 E(CDIH)=6.877 | | E(NOE )=66.731 E(PLAN)=11.144 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00002 0.00001 -0.00003 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.02064 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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] : -0.00002 0.00001 -0.00003 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00002 0.00001 -0.00003 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7164 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1841.867 E(kin)=823.861 temperature=408.258 | | Etotal =1018.006 grad(E)=74.843 E(BOND)=268.880 E(ANGL)=402.701 | | E(DIHE)=0.000 E(IMPR)=121.715 E(VDW )=139.957 E(CDIH)=6.877 | | E(NOE )=66.731 E(PLAN)=11.144 | ------------------------------------------------------------------------------- NBONDS: found 7182 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=1661.485 E(kin)=721.244 temperature=357.407 | | Etotal =940.241 grad(E)=72.386 E(BOND)=230.073 E(ANGL)=399.416 | | E(DIHE)=0.000 E(IMPR)=100.547 E(VDW )=142.167 E(CDIH)=3.199 | | E(NOE )=53.195 E(PLAN)=11.643 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00002 0.00001 -0.00003 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.02116 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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] : -0.00002 0.00001 -0.00003 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00002 0.00001 -0.00003 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7208 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1672.275 E(kin)=721.244 temperature=357.407 | | Etotal =951.031 grad(E)=72.382 E(BOND)=230.073 E(ANGL)=399.416 | | E(DIHE)=0.000 E(IMPR)=100.547 E(VDW )=152.958 E(CDIH)=3.199 | | E(NOE )=53.195 E(PLAN)=11.643 | ------------------------------------------------------------------------------- NBONDS: found 7144 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=1470.217 E(kin)=625.771 temperature=310.096 | | Etotal =844.446 grad(E)=65.795 E(BOND)=210.600 E(ANGL)=324.768 | | E(DIHE)=0.000 E(IMPR)=93.266 E(VDW )=142.863 E(CDIH)=1.319 | | E(NOE )=59.300 E(PLAN)=12.330 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00002 0.00001 -0.00003 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.03365 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> 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 =332.758 grad(E)=8.946 E(BOND)=12.010 E(ANGL)=107.108 | | E(DIHE)=0.000 E(IMPR)=21.469 E(VDW )=136.016 E(CDIH)=0.656 | | E(NOE )=43.710 E(PLAN)=11.789 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =297.607 grad(E)=4.674 E(BOND)=7.572 E(ANGL)=90.817 | | E(DIHE)=0.000 E(IMPR)=15.639 E(VDW )=130.721 E(CDIH)=0.818 | | E(NOE )=41.144 E(PLAN)=10.896 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0000 ----------------------- | Etotal =286.079 grad(E)=3.445 E(BOND)=6.715 E(ANGL)=86.358 | | E(DIHE)=0.000 E(IMPR)=14.334 E(VDW )=128.290 E(CDIH)=0.608 | | E(NOE )=39.751 E(PLAN)=10.023 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0001 ----------------------- | Etotal =278.990 grad(E)=2.822 E(BOND)=6.382 E(ANGL)=84.188 | | E(DIHE)=0.000 E(IMPR)=13.468 E(VDW )=127.384 E(CDIH)=0.587 | | E(NOE )=37.714 E(PLAN)=9.267 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0000 ----------------------- | Etotal =274.773 grad(E)=2.208 E(BOND)=6.024 E(ANGL)=83.322 | | E(DIHE)=0.000 E(IMPR)=12.442 E(VDW )=127.399 E(CDIH)=0.713 | | E(NOE )=35.767 E(PLAN)=9.105 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0001 ----------------------- | Etotal =271.572 grad(E)=2.172 E(BOND)=5.956 E(ANGL)=82.860 | | E(DIHE)=0.000 E(IMPR)=11.919 E(VDW )=127.438 E(CDIH)=0.867 | | E(NOE )=33.898 E(PLAN)=8.634 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0000 ----------------------- | Etotal =269.348 grad(E)=1.496 E(BOND)=5.738 E(ANGL)=82.190 | | E(DIHE)=0.000 E(IMPR)=11.978 E(VDW )=126.532 E(CDIH)=0.825 | | E(NOE )=33.778 E(PLAN)=8.308 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0001 ----------------------- | Etotal =267.587 grad(E)=1.164 E(BOND)=5.781 E(ANGL)=81.087 | | E(DIHE)=0.000 E(IMPR)=11.809 E(VDW )=126.541 E(CDIH)=0.739 | | E(NOE )=33.551 E(PLAN)=8.080 | ------------------------------------------------------------------------------- --------------- cycle= 225 ------ stepsize= 0.0000 ----------------------- | Etotal =266.354 grad(E)=1.123 E(BOND)=5.631 E(ANGL)=80.838 | | E(DIHE)=0.000 E(IMPR)=11.425 E(VDW )=126.777 E(CDIH)=0.649 | | E(NOE )=32.940 E(PLAN)=8.095 | ------------------------------------------------------------------------------- NBONDS: found 7189 intra-atom interactions --------------- cycle= 250 ------ stepsize= 0.0001 ----------------------- | Etotal =265.176 grad(E)=1.275 E(BOND)=5.568 E(ANGL)=80.470 | | E(DIHE)=0.000 E(IMPR)=11.234 E(VDW )=126.852 E(CDIH)=0.657 | | E(NOE )=32.269 E(PLAN)=8.125 | ------------------------------------------------------------------------------- --------------- cycle= 275 ------ stepsize= 0.0000 ----------------------- | Etotal =264.106 grad(E)=1.135 E(BOND)=5.577 E(ANGL)=80.238 | | E(DIHE)=0.000 E(IMPR)=11.338 E(VDW )=125.884 E(CDIH)=0.626 | | E(NOE )=32.284 E(PLAN)=8.159 | ------------------------------------------------------------------------------- --------------- cycle= 300 ------ stepsize= 0.0001 ----------------------- | Etotal =263.058 grad(E)=0.827 E(BOND)=5.562 E(ANGL)=79.948 | | E(DIHE)=0.000 E(IMPR)=11.185 E(VDW )=125.819 E(CDIH)=0.732 | | E(NOE )=31.696 E(PLAN)=8.116 | ------------------------------------------------------------------------------- --------------- cycle= 325 ------ stepsize= 0.0000 ----------------------- | Etotal =262.256 grad(E)=0.971 E(BOND)=5.609 E(ANGL)=79.638 | | E(DIHE)=0.000 E(IMPR)=11.110 E(VDW )=125.807 E(CDIH)=0.654 | | E(NOE )=31.365 E(PLAN)=8.072 | ------------------------------------------------------------------------------- --------------- cycle= 350 ------ stepsize= 0.0001 ----------------------- | Etotal =261.370 grad(E)=1.326 E(BOND)=5.428 E(ANGL)=79.421 | | E(DIHE)=0.000 E(IMPR)=11.044 E(VDW )=125.683 E(CDIH)=0.606 | | E(NOE )=31.209 E(PLAN)=7.979 | ------------------------------------------------------------------------------- --------------- cycle= 375 ------ stepsize= 0.0000 ----------------------- | Etotal =260.637 grad(E)=0.818 E(BOND)=5.352 E(ANGL)=78.918 | | E(DIHE)=0.000 E(IMPR)=11.064 E(VDW )=125.193 E(CDIH)=0.615 | | E(NOE )=31.650 E(PLAN)=7.845 | ------------------------------------------------------------------------------- --------------- cycle= 400 ------ stepsize= 0.0001 ----------------------- | Etotal =259.996 grad(E)=0.580 E(BOND)=5.278 E(ANGL)=78.532 | | E(DIHE)=0.000 E(IMPR)=10.955 E(VDW )=125.096 E(CDIH)=0.608 | | E(NOE )=31.771 E(PLAN)=7.755 | ------------------------------------------------------------------------------- --------------- cycle= 425 ------ stepsize= 0.0000 ----------------------- | Etotal =259.326 grad(E)=0.820 E(BOND)=5.330 E(ANGL)=78.115 | | E(DIHE)=0.000 E(IMPR)=10.908 E(VDW )=124.631 E(CDIH)=0.499 | | E(NOE )=32.177 E(PLAN)=7.666 | ------------------------------------------------------------------------------- NBONDS: found 7165 intra-atom interactions --------------- cycle= 450 ------ stepsize= 0.0001 ----------------------- | Etotal =258.561 grad(E)=0.986 E(BOND)=5.217 E(ANGL)=77.987 | | E(DIHE)=0.000 E(IMPR)=10.709 E(VDW )=124.511 E(CDIH)=0.442 | | E(NOE )=32.107 E(PLAN)=7.588 | ------------------------------------------------------------------------------- --------------- cycle= 475 ------ stepsize= 0.0000 ----------------------- | Etotal =257.990 grad(E)=0.773 E(BOND)=5.120 E(ANGL)=77.579 | | E(DIHE)=0.000 E(IMPR)=10.650 E(VDW )=124.219 E(CDIH)=0.475 | | E(NOE )=32.385 E(PLAN)=7.562 | ------------------------------------------------------------------------------- --------------- cycle= 500 ------ stepsize= 0.0001 ----------------------- | Etotal =257.562 grad(E)=0.964 E(BOND)=5.154 E(ANGL)=77.421 | | E(DIHE)=0.000 E(IMPR)=10.663 E(VDW )=123.961 E(CDIH)=0.487 | | E(NOE )=32.307 E(PLAN)=7.569 | ------------------------------------------------------------------------------- --------------- cycle= 525 ------ stepsize= 0.0000 ----------------------- | Etotal =257.146 grad(E)=0.736 E(BOND)=5.095 E(ANGL)=77.196 | | E(DIHE)=0.000 E(IMPR)=10.613 E(VDW )=123.931 E(CDIH)=0.503 | | E(NOE )=32.211 E(PLAN)=7.596 | ------------------------------------------------------------------------------- --------------- cycle= 550 ------ stepsize= 0.0001 ----------------------- | Etotal =256.660 grad(E)=0.606 E(BOND)=5.117 E(ANGL)=76.794 | | E(DIHE)=0.000 E(IMPR)=10.649 E(VDW )=124.044 E(CDIH)=0.462 | | E(NOE )=31.931 E(PLAN)=7.663 | ------------------------------------------------------------------------------- --------------- cycle= 575 ------ stepsize= 0.0000 ----------------------- | Etotal =256.265 grad(E)=0.624 E(BOND)=5.117 E(ANGL)=76.511 | | E(DIHE)=0.000 E(IMPR)=10.573 E(VDW )=124.266 E(CDIH)=0.463 | | E(NOE )=31.639 E(PLAN)=7.697 | ------------------------------------------------------------------------------- --------------- cycle= 600 ------ stepsize= 0.0001 ----------------------- | Etotal =255.912 grad(E)=0.685 E(BOND)=5.128 E(ANGL)=76.270 | | E(DIHE)=0.000 E(IMPR)=10.590 E(VDW )=124.358 E(CDIH)=0.490 | | E(NOE )=31.441 E(PLAN)=7.635 | ------------------------------------------------------------------------------- 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 $RMS_BOND set to 0.177288E-02 (real) X-PLOR>evaluate ($v_bond=$violations) EVALUATE: symbol $V_BOND set to 0.000000E+00 (real) X-PLOR>print threshold=5 angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 0 RMS deviation= 0.617 X-PLOR>evaluate ($rms_angl=$result) EVALUATE: symbol $RMS_ANGL set to 0.617485 (real) X-PLOR>evaluate ($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 $V_DIHE set to 0.000000E+00 (real) X-PLOR>print threshold=5 impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 0 RMS deviation= 0.310 X-PLOR>evaluate ($rms_impr=$result) EVALUATE: symbol $RMS_IMPR set to 0.310133 (real) X-PLOR>evaluate ($v_impr=$violations) EVALUATE: symbol $V_IMPR set to 0.000000E+00 (real) X-PLOR>print threshold=0.2 noe NOEPRI: RMS diff. = 0.018, #(violat.> 0.2)= 0 of 928 NOEs NOEPRI: RMS diff. class NIL = 0.018, #(viol.> 0.2)= 0 of 928 NOEs X-PLOR>evaluate ($rms_noe=$result) EVALUATE: symbol $RMS_NOE set to 0.184067E-01 (real) X-PLOR>evaluate ($v_noe=$violations) EVALUATE: symbol $V_NOE set to 0.000000E+00 (real) X-PLOR>print threshold=5 cdih Total number of dihedral angle restraints= 203 overall scale = 800.0000 Number of dihedral angle restraints= 203 Number of violations greater than 5.000: 0 RMS deviation= 0.100 X-PLOR>evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.995226E-01 (real) X-PLOR>evaluate ($v_cdih=$violations) EVALUATE: symbol $V_CDIH set to 0.000000E+00 (real) X-PLOR> X-PLOR>set echo=off message=off end Energy: bond 5.12775, angle 76.2701, dihedral 0, improper 10.5905, NOE 31.4411, c-dihedral 0.489987, planar 7.63491, VdW 124.358, total 255.912 RMSD: bond 1.772877E-03, angle 0.617485, dihedral 0, improper 0.310133, NOE 1.840667E-02, c-dihedral 9.95226E-02 Violations: bond 0, angle 0, dihedral 0, improper 0, NOE 0, c-dihedral 0 Handedness -1, enantiomer discrimination 24808.5:5975.32 X-PLOR> X-PLOR>write coordinates output=dgsa.pdb end ASSFIL: file /csb/pbm/0/dcs/ws/xplor/italy2/dgsa.pdb opened. X-PLOR> X-PLOR>stop CSTACK: size= 200000 used= 227 current= 0 HEAP: maximum use= 113125 current use= 0 X-PLOR: total CPU time= 466.5963 s X-PLOR: entry time at 19:07:57 16-Aug-96 X-PLOR: exit time at 19:16:05 16-Aug-96