X-PLOR: V3.840 user: on: Alpha/OSF at: 16-Aug-96 18:25:49 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=100060.514923096 SET> end ! Use 'xplor -s' X-PLOR> X-PLOR>set echo=off message=off end ! Normal use REMARKS FILENAME="/sgi/people/dcs/ws/xplor/italy2.4x/rsf.inp" REMARKS DATE:27-Apr-96 13:37:21 created by user: XPLOR: current counts (number in parenthesis is maximum) NATOM= 677(MAXA= 96000) NBOND= 728(MAXB= 96000) NTHETA= 1299(MAXT= 144000) NGRP= 218(MAXGRP= 96000) NPHI= 0(MAXP= 180000) NIMPHI= 461(MAXIMP= 96000) NDON= 68(MAXPAD= 24000) NACC= 105(MAXPAD= 24000) NNB= 63(MAXNB= 18000) NOE: allocating space for 1000 restraints. XREFIN: allocating space for 300 assignments. X-PLOR> X-PLOR>vector do (fbeta=10) (all) ! Friction coeff. for MD heatbath, in 1/ps. SELRPN: 677 atoms have been selected out of 677 X-PLOR>vector do (mass=100) (all) ! Uniform heavy masses to speed MD. SELRPN: 677 atoms have been selected out of 677 X-PLOR> X-PLOR>noe ! Parameters for NOE effective energy term. NOE> ceiling=1000 NOE> averaging * cent NOE> potential * square NOE> sqconstant * 1 NOE> sqexponent * 2 NOE> scale * 100 ! Constant NOE scale throughout the protocol. NOE>end X-PLOR> X-PLOR>parameter ! Parameters for the repulsive energy term. PARRDR> nbonds NBDSET> repel=0.5 ! Initial value for repel--modified later. NBDSET> rexp=2 NBDSET> irexp=2 NBDSET> rcon=1 NBDSET> nbxmod=-2 ! Initial value for nbxmod--modified later. NBDSET> wmin=0.01 NBDSET> cutnb=4.5 NBDSET> ctonnb=2.99 NBDSET> ctofnb=3 NBDSET> tolerance=0.5 NBDSET> end PARRDR>end X-PLOR> X-PLOR>! Test for the correct enantiomer; if you want to bypass this test because X-PLOR>! the substructures were tested previously, simply remove the -1 from the X-PLOR>! next statement. X-PLOR> X-PLOR>for $image in (1 -1) loop imag FOR LOOP: symbol IMAGE set to 1.00000 (real) X-PLOR> X-PLOR> coordinates initialize end COOR: selected main coordinates initialized X-PLOR> coordinates @dg.pdb ! END in PDB file ASSFIL: file /csb/pbm/0/dcs/ws/xplor/italy2/dg.pdb opened. COOR>REMARK FILENAME="/csb/pbm/0/dcs/ws/xplor/italy2/dg.pdb" COOR>REMARK DATE:16-Aug-96 18:25:48 created by user: COOR>ATOM 1 P GUA 1 12.148 5.107 8.580 1.00 0.00 A COOR>ATOM 2 O1P GUA 1 12.456 4.522 8.142 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 = 2.8197 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.6852 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.1560 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.3497 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.3035 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.2036 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.5109 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.2900 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.1660 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.1438 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.7733 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.9178 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.1112 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.2289 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.5153 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.1735 R.m.s. diff. between fitted set and comp. set for selected atoms = 1.8943 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.1122 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.8910 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.0885 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.8942 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 14766 intra-atom interactions NBONDS: found 14840 intra-atom interactions NBONDS: found 14976 intra-atom interactions NBONDS: found 15116 intra-atom interactions NBONDS: found 15357 intra-atom interactions NBONDS: found 15597 intra-atom interactions --------------- cycle= 10 ------ stepsize= 0.0002 ----------------------- | Etotal =111026.404 grad(E)=329.258 E(BOND)=13630.880 E(VDW )=9248.587 | | E(CDIH)=4317.611 E(NOE )=83193.338 E(PLAN)=635.988 | ------------------------------------------------------------------------------- NBONDS: found 15702 intra-atom interactions NBONDS: found 15860 intra-atom interactions NBONDS: found 15884 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0002 ----------------------- | Etotal =65469.250 grad(E)=188.444 E(BOND)=5250.361 E(VDW )=7501.850 | | E(CDIH)=3183.657 E(NOE )=49066.603 E(PLAN)=466.779 | ------------------------------------------------------------------------------- NBONDS: found 15916 intra-atom interactions NBONDS: found 15928 intra-atom interactions --------------- cycle= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =48288.370 grad(E)=103.653 E(BOND)=2012.621 E(VDW )=5751.652 | | E(CDIH)=2900.380 E(NOE )=37273.180 E(PLAN)=350.538 | ------------------------------------------------------------------------------- NBONDS: found 15912 intra-atom interactions NBONDS: found 15899 intra-atom interactions --------------- cycle= 40 ------ stepsize= 0.0002 ----------------------- | Etotal =38790.126 grad(E)=86.559 E(BOND)=1688.376 E(VDW )=4491.954 | | E(CDIH)=2636.953 E(NOE )=29625.425 E(PLAN)=347.419 | ------------------------------------------------------------------------------- NBONDS: found 15870 intra-atom interactions NBONDS: found 15857 intra-atom interactions --------------- cycle= 50 ------ stepsize= 0.0002 ----------------------- | Etotal =32117.729 grad(E)=83.438 E(BOND)=1224.089 E(VDW )=3276.871 | | E(CDIH)=2937.657 E(NOE )=24321.420 E(PLAN)=357.691 | ------------------------------------------------------------------------------- NBONDS: found 15818 intra-atom interactions --------------- cycle= 60 ------ stepsize= -0.0001 ----------------------- | Etotal =28176.346 grad(E)=69.623 E(BOND)=1192.910 E(VDW )=2904.918 | | E(CDIH)=2665.311 E(NOE )=21058.463 E(PLAN)=354.744 | ------------------------------------------------------------------------------- NBONDS: found 15765 intra-atom interactions NBONDS: found 15721 intra-atom interactions --------------- cycle= 70 ------ stepsize= 0.0001 ----------------------- | Etotal =24734.495 grad(E)=50.583 E(BOND)=870.666 E(VDW )=2308.321 | | E(CDIH)=2572.923 E(NOE )=18664.461 E(PLAN)=318.124 | ------------------------------------------------------------------------------- NBONDS: found 15679 intra-atom interactions --------------- cycle= 80 ------ stepsize= 0.0002 ----------------------- | Etotal =21859.963 grad(E)=51.119 E(BOND)=633.003 E(VDW )=1828.417 | | E(CDIH)=2340.686 E(NOE )=16740.951 E(PLAN)=316.906 | ------------------------------------------------------------------------------- NBONDS: found 15569 intra-atom interactions --------------- cycle= 90 ------ stepsize= 0.0001 ----------------------- | Etotal =19976.782 grad(E)=43.610 E(BOND)=597.204 E(VDW )=1511.439 | | E(CDIH)=2130.800 E(NOE )=15410.707 E(PLAN)=326.633 | ------------------------------------------------------------------------------- NBONDS: found 15531 intra-atom interactions NBONDS: found 15446 intra-atom interactions NBONDS: found 15530 intra-atom interactions --------------- cycle= 100 ------ stepsize= 0.0000 ----------------------- | Etotal =18640.346 grad(E)=41.472 E(BOND)=465.024 E(VDW )=1381.020 | | E(CDIH)=1692.079 E(NOE )=14782.450 E(PLAN)=319.773 | ------------------------------------------------------------------------------- NBONDS: found 15477 intra-atom interactions NBONDS: found 15418 intra-atom interactions --------------- cycle= 110 ------ stepsize= 0.0001 ----------------------- | Etotal =16904.492 grad(E)=30.062 E(BOND)=362.979 E(VDW )=1300.761 | | E(CDIH)=1051.480 E(NOE )=13917.162 E(PLAN)=272.109 | ------------------------------------------------------------------------------- NBONDS: found 15389 intra-atom interactions NBONDS: found 15162 intra-atom interactions NBONDS: found 15384 intra-atom interactions --------------- cycle= 120 ------ stepsize= 0.0000 ----------------------- | Etotal =16346.050 grad(E)=59.694 E(BOND)=450.536 E(VDW )=1218.457 | | E(CDIH)=1276.889 E(NOE )=13160.125 E(PLAN)=240.043 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= 0.0000 ----------------------- | Etotal =16124.432 grad(E)=36.209 E(BOND)=426.143 E(VDW )=1212.455 | | E(CDIH)=1021.252 E(NOE )=13221.990 E(PLAN)=242.591 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= 0.0000 ----------------------- | Etotal =16399.943 grad(E)=63.488 E(BOND)=426.150 E(VDW )=1212.459 | | E(CDIH)=1296.808 E(NOE )=13221.937 E(PLAN)=242.589 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0000 ----------------------- | Etotal =16124.405 grad(E)=36.209 E(BOND)=426.146 E(VDW )=1212.457 | | E(CDIH)=1021.246 E(NOE )=13221.966 E(PLAN)=242.590 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= 0.0000 ----------------------- | Etotal =16124.405 grad(E)=36.209 E(BOND)=426.146 E(VDW )=1212.457 | | E(CDIH)=1021.246 E(NOE )=13221.966 E(PLAN)=242.590 | ------------------------------------------------------------------------------- %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 15388 intra-atom interactions NBONDS: found 15384 intra-atom interactions --------------- cycle= 10 ------ stepsize= 0.0001 ----------------------- | Etotal =96226.351 grad(E)=315.255 E(BOND)=13105.926 E(ANGL)=58753.032 | | E(VDW )=3494.492 E(CDIH)=2953.698 E(NOE )=17265.699 E(PLAN)=653.504 | ------------------------------------------------------------------------------- NBONDS: found 15372 intra-atom interactions NBONDS: found 15340 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0001 ----------------------- | Etotal =65742.384 grad(E)=168.063 E(BOND)=4055.647 E(ANGL)=31222.616 | | E(VDW )=3987.807 E(CDIH)=3478.634 E(NOE )=22268.447 E(PLAN)=729.232 | ------------------------------------------------------------------------------- NBONDS: found 15354 intra-atom interactions NBONDS: found 15259 intra-atom interactions --------------- cycle= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =55409.668 grad(E)=106.781 E(BOND)=2923.276 E(ANGL)=22293.942 | | E(VDW )=3517.138 E(CDIH)=3604.868 E(NOE )=22357.709 E(PLAN)=712.735 | ------------------------------------------------------------------------------- NBONDS: found 15208 intra-atom interactions --------------- cycle= 40 ------ stepsize= 0.0001 ----------------------- | Etotal =49869.519 grad(E)=113.279 E(BOND)=2443.980 E(ANGL)=17380.594 | | E(VDW )=3145.072 E(CDIH)=3688.212 E(NOE )=22543.689 E(PLAN)=667.973 | ------------------------------------------------------------------------------- NBONDS: found 15124 intra-atom interactions NBONDS: found 15043 intra-atom interactions --------------- cycle= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =46629.202 grad(E)=71.910 E(BOND)=2078.473 E(ANGL)=15665.773 | | E(VDW )=2917.673 E(CDIH)=3634.409 E(NOE )=21685.630 E(PLAN)=647.245 | ------------------------------------------------------------------------------- NBONDS: found 14899 intra-atom interactions --------------- cycle= 60 ------ stepsize= 0.0001 ----------------------- | Etotal =44519.576 grad(E)=59.704 E(BOND)=1778.618 E(ANGL)=14077.073 | | E(VDW )=2779.366 E(CDIH)=3576.445 E(NOE )=21673.750 E(PLAN)=634.324 | ------------------------------------------------------------------------------- NBONDS: found 14803 intra-atom interactions --------------- cycle= 70 ------ stepsize= 0.0001 ----------------------- | Etotal =42042.470 grad(E)=67.125 E(BOND)=1670.837 E(ANGL)=12573.896 | | E(VDW )=2691.502 E(CDIH)=3456.780 E(NOE )=21011.105 E(PLAN)=638.350 | ------------------------------------------------------------------------------- NBONDS: found 14723 intra-atom interactions --------------- cycle= 80 ------ stepsize= 0.0001 ----------------------- | Etotal =40433.978 grad(E)=43.878 E(BOND)=1512.765 E(ANGL)=11973.585 | | E(VDW )=2538.526 E(CDIH)=3464.320 E(NOE )=20295.992 E(PLAN)=648.790 | ------------------------------------------------------------------------------- NBONDS: found 14575 intra-atom interactions --------------- cycle= 90 ------ stepsize= 0.0001 ----------------------- | Etotal =38915.185 grad(E)=46.834 E(BOND)=1461.281 E(ANGL)=11546.789 | | E(VDW )=2210.891 E(CDIH)=3447.171 E(NOE )=19592.787 E(PLAN)=656.265 | ------------------------------------------------------------------------------- NBONDS: found 14452 intra-atom interactions --------------- cycle= 100 ------ stepsize= 0.0001 ----------------------- | Etotal =37732.983 grad(E)=40.472 E(BOND)=1331.285 E(ANGL)=11314.702 | | E(VDW )=1948.072 E(CDIH)=3338.013 E(NOE )=19125.174 E(PLAN)=675.739 | ------------------------------------------------------------------------------- NBONDS: found 14313 intra-atom interactions --------------- cycle= 110 ------ stepsize= 0.0001 ----------------------- | Etotal =36793.986 grad(E)=39.356 E(BOND)=1202.459 E(ANGL)=11013.388 | | E(VDW )=1750.845 E(CDIH)=3289.070 E(NOE )=18876.860 E(PLAN)=661.363 | ------------------------------------------------------------------------------- NBONDS: found 14198 intra-atom interactions --------------- cycle= 120 ------ stepsize= 0.0001 ----------------------- | Etotal =35785.166 grad(E)=46.381 E(BOND)=1187.224 E(ANGL)=10768.772 | | E(VDW )=1637.846 E(CDIH)=3251.124 E(NOE )=18347.340 E(PLAN)=592.859 | ------------------------------------------------------------------------------- NBONDS: found 14082 intra-atom interactions --------------- cycle= 130 ------ stepsize= 0.0001 ----------------------- | Etotal =34954.378 grad(E)=35.144 E(BOND)=1119.371 E(ANGL)=10584.151 | | E(VDW )=1588.291 E(CDIH)=3194.946 E(NOE )=17948.752 E(PLAN)=518.868 | ------------------------------------------------------------------------------- NBONDS: found 13949 intra-atom interactions --------------- cycle= 140 ------ stepsize= 0.0001 ----------------------- | Etotal =34382.779 grad(E)=33.574 E(BOND)=1116.431 E(ANGL)=10322.260 | | E(VDW )=1511.831 E(CDIH)=3212.963 E(NOE )=17762.600 E(PLAN)=456.695 | ------------------------------------------------------------------------------- NBONDS: found 13810 intra-atom interactions --------------- cycle= 150 ------ stepsize= 0.0001 ----------------------- | Etotal =33771.957 grad(E)=33.049 E(BOND)=1095.353 E(ANGL)=10090.280 | | E(VDW )=1400.915 E(CDIH)=3187.168 E(NOE )=17603.501 E(PLAN)=394.739 | ------------------------------------------------------------------------------- NBONDS: found 13712 intra-atom interactions --------------- cycle= 160 ------ stepsize= 0.0001 ----------------------- | Etotal =33236.392 grad(E)=31.829 E(BOND)=1080.622 E(ANGL)=9859.323 | | E(VDW )=1335.954 E(CDIH)=3124.752 E(NOE )=17483.099 E(PLAN)=352.643 | ------------------------------------------------------------------------------- --------------- cycle= 170 ------ stepsize= 0.0001 ----------------------- | Etotal =32894.092 grad(E)=27.189 E(BOND)=1033.982 E(ANGL)=9659.198 | | E(VDW )=1256.903 E(CDIH)=3104.477 E(NOE )=17502.023 E(PLAN)=337.508 | ------------------------------------------------------------------------------- NBONDS: found 13551 intra-atom interactions --------------- cycle= 180 ------ stepsize= 0.0001 ----------------------- | Etotal =32616.384 grad(E)=23.798 E(BOND)=1028.013 E(ANGL)=9571.603 | | E(VDW )=1192.256 E(CDIH)=3071.570 E(NOE )=17425.012 E(PLAN)=327.930 | ------------------------------------------------------------------------------- NBONDS: found 13418 intra-atom interactions --------------- cycle= 190 ------ stepsize= 0.0001 ----------------------- | Etotal =32291.062 grad(E)=22.279 E(BOND)=997.197 E(ANGL)=9498.338 | | E(VDW )=1139.767 E(CDIH)=3032.109 E(NOE )=17294.891 E(PLAN)=328.760 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0001 ----------------------- | Etotal =31944.849 grad(E)=23.544 E(BOND)=973.362 E(ANGL)=9266.760 | | E(VDW )=1111.300 E(CDIH)=3017.522 E(NOE )=17227.338 E(PLAN)=348.568 | ------------------------------------------------------------------------------- NBONDS: found 13316 intra-atom interactions --------------- cycle= 210 ------ stepsize= 0.0001 ----------------------- | Etotal =31488.604 grad(E)=27.080 E(BOND)=914.411 E(ANGL)=8792.273 | | E(VDW )=1128.987 E(CDIH)=3002.998 E(NOE )=17285.593 E(PLAN)=364.342 | ------------------------------------------------------------------------------- NBONDS: found 13292 intra-atom interactions --------------- cycle= 220 ------ stepsize= 0.0001 ----------------------- | Etotal =30989.664 grad(E)=28.081 E(BOND)=914.561 E(ANGL)=8362.278 | | E(VDW )=1119.932 E(CDIH)=3046.248 E(NOE )=17185.569 E(PLAN)=361.077 | ------------------------------------------------------------------------------- NBONDS: found 13204 intra-atom interactions --------------- cycle= 230 ------ stepsize= 0.0001 ----------------------- | Etotal =30509.772 grad(E)=26.143 E(BOND)=965.682 E(ANGL)=7984.431 | | E(VDW )=1141.336 E(CDIH)=3101.881 E(NOE )=16958.634 E(PLAN)=357.807 | ------------------------------------------------------------------------------- NBONDS: found 13146 intra-atom interactions --------------- cycle= 240 ------ stepsize= 0.0001 ----------------------- | Etotal =30058.073 grad(E)=24.244 E(BOND)=937.516 E(ANGL)=7675.150 | | E(VDW )=1103.609 E(CDIH)=3145.082 E(NOE )=16842.438 E(PLAN)=354.278 | ------------------------------------------------------------------------------- NBONDS: found 13073 intra-atom interactions --------------- cycle= 250 ------ stepsize= 0.0001 ----------------------- | Etotal =29670.883 grad(E)=28.525 E(BOND)=955.715 E(ANGL)=7501.268 | | E(VDW )=1056.650 E(CDIH)=3176.873 E(NOE )=16639.376 E(PLAN)=341.001 | ------------------------------------------------------------------------------- NBONDS: found 13042 intra-atom interactions --------------- cycle= 260 ------ stepsize= 0.0001 ----------------------- | Etotal =29258.228 grad(E)=23.568 E(BOND)=935.408 E(ANGL)=7312.176 | | E(VDW )=1019.791 E(CDIH)=3178.363 E(NOE )=16482.088 E(PLAN)=330.403 | ------------------------------------------------------------------------------- NBONDS: found 12991 intra-atom interactions --------------- cycle= 270 ------ stepsize= 0.0001 ----------------------- | Etotal =28980.457 grad(E)=18.623 E(BOND)=913.069 E(ANGL)=7302.231 | | E(VDW )=936.984 E(CDIH)=3126.266 E(NOE )=16369.129 E(PLAN)=332.778 | ------------------------------------------------------------------------------- --------------- cycle= 280 ------ stepsize= 0.0001 ----------------------- | Etotal =28697.002 grad(E)=17.842 E(BOND)=902.419 E(ANGL)=7272.286 | | E(VDW )=864.887 E(CDIH)=3081.118 E(NOE )=16241.853 E(PLAN)=334.440 | ------------------------------------------------------------------------------- NBONDS: found 12919 intra-atom interactions --------------- cycle= 290 ------ stepsize= 0.0001 ----------------------- | Etotal =28421.484 grad(E)=19.669 E(BOND)=868.496 E(ANGL)=7159.706 | | E(VDW )=836.722 E(CDIH)=3056.486 E(NOE )=16157.002 E(PLAN)=343.072 | ------------------------------------------------------------------------------- NBONDS: found 12855 intra-atom interactions --------------- cycle= 300 ------ stepsize= 0.0001 ----------------------- | Etotal =28202.355 grad(E)=19.080 E(BOND)=871.061 E(ANGL)=7116.307 | | E(VDW )=783.048 E(CDIH)=3038.051 E(NOE )=16047.647 E(PLAN)=346.241 | ------------------------------------------------------------------------------- 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= 511252417. ASSVEL: maxwell distribution CENMAS: Information about center of free masses position [A] : 0.00000 0.00001 0.00001 velocity [A/ps] : -0.10104 0.15737 0.03031 ang. mom. [amu A/ps] : -42795.54181 218114.23102 -12000.60521 kin. ener. [Kcal/mol] : 2.90390 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 0.00001 0.00001 velocity [A/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 12847 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=37956.531 E(kin)=6169.733 temperature=3057.362 | | Etotal =31786.798 grad(E)=84.772 E(BOND)=87.106 E(ANGL)=711.631 | | E(DIHE)=0.000 E(IMPR)=10773.075 E(VDW )=783.048 E(CDIH)=3038.051 | | E(NOE )=16047.647 E(PLAN)=346.241 | ------------------------------------------------------------------------------- NBONDS: found 12792 intra-atom interactions NBONDS: found 12773 intra-atom interactions NBONDS: found 12806 intra-atom interactions NBONDS: found 12807 intra-atom interactions NBONDS: found 12796 intra-atom interactions NBONDS: found 12808 intra-atom interactions NBONDS: found 12806 intra-atom interactions NBONDS: found 12817 intra-atom interactions NBONDS: found 12784 intra-atom interactions NBONDS: found 12777 intra-atom interactions NBONDS: found 12744 intra-atom interactions NBONDS: found 12731 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=33382.913 E(kin)=7503.727 temperature=3718.412 | | Etotal =25879.186 grad(E)=73.890 E(BOND)=2938.065 E(ANGL)=5129.014 | | E(DIHE)=0.000 E(IMPR)=4794.527 E(VDW )=621.226 E(CDIH)=2001.356 | | E(NOE )=10072.538 E(PLAN)=322.460 | ------------------------------------------------------------------------------- NBONDS: found 12709 intra-atom interactions NBONDS: found 12719 intra-atom interactions NBONDS: found 12715 intra-atom interactions NBONDS: found 12705 intra-atom interactions NBONDS: found 12657 intra-atom interactions NBONDS: found 12633 intra-atom interactions NBONDS: found 12628 intra-atom interactions NBONDS: found 12617 intra-atom interactions NBONDS: found 12599 intra-atom interactions NBONDS: found 12582 intra-atom interactions NBONDS: found 12562 intra-atom interactions NBONDS: found 12541 intra-atom interactions NBONDS: found 12507 intra-atom interactions NBONDS: found 12470 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=28833.839 E(kin)=7024.749 temperature=3481.058 | | Etotal =21809.090 grad(E)=69.848 E(BOND)=2660.978 E(ANGL)=4668.989 | | E(DIHE)=0.000 E(IMPR)=4206.773 E(VDW )=623.314 E(CDIH)=1777.339 | | E(NOE )=7638.275 E(PLAN)=233.421 | ------------------------------------------------------------------------------- NBONDS: found 12420 intra-atom interactions NBONDS: found 12412 intra-atom interactions NBONDS: found 12330 intra-atom interactions NBONDS: found 12233 intra-atom interactions NBONDS: found 12122 intra-atom interactions NBONDS: found 12060 intra-atom interactions NBONDS: found 12004 intra-atom interactions NBONDS: found 11961 intra-atom interactions NBONDS: found 11900 intra-atom interactions NBONDS: found 11880 intra-atom interactions NBONDS: found 11836 intra-atom interactions NBONDS: found 11827 intra-atom interactions NBONDS: found 11804 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=26586.864 E(kin)=7065.403 temperature=3501.204 | | Etotal =19521.461 grad(E)=66.462 E(BOND)=2795.814 E(ANGL)=4259.304 | | E(DIHE)=0.000 E(IMPR)=3935.813 E(VDW )=326.454 E(CDIH)=1470.260 | | E(NOE )=6649.069 E(PLAN)=84.746 | ------------------------------------------------------------------------------- NBONDS: found 11801 intra-atom interactions NBONDS: found 11830 intra-atom interactions NBONDS: found 11853 intra-atom interactions NBONDS: found 11873 intra-atom interactions NBONDS: found 11891 intra-atom interactions NBONDS: found 11840 intra-atom interactions NBONDS: found 11791 intra-atom interactions NBONDS: found 11726 intra-atom interactions NBONDS: found 11719 intra-atom interactions NBONDS: found 11692 intra-atom interactions NBONDS: found 11668 intra-atom interactions NBONDS: found 11626 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=25263.198 E(kin)=6566.785 temperature=3254.118 | | Etotal =18696.413 grad(E)=66.344 E(BOND)=2578.148 E(ANGL)=4303.313 | | E(DIHE)=0.000 E(IMPR)=3554.613 E(VDW )=474.281 E(CDIH)=1381.563 | | E(NOE )=6289.360 E(PLAN)=115.135 | ------------------------------------------------------------------------------- NBONDS: found 11595 intra-atom interactions NBONDS: found 11530 intra-atom interactions NBONDS: found 11480 intra-atom interactions NBONDS: found 11421 intra-atom interactions NBONDS: found 11382 intra-atom interactions NBONDS: found 11357 intra-atom interactions NBONDS: found 11316 intra-atom interactions NBONDS: found 11283 intra-atom interactions NBONDS: found 11267 intra-atom interactions NBONDS: found 11282 intra-atom interactions NBONDS: found 11239 intra-atom interactions NBONDS: found 11202 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=24102.577 E(kin)=6508.014 temperature=3224.994 | | Etotal =17594.563 grad(E)=65.569 E(BOND)=2342.572 E(ANGL)=4095.456 | | E(DIHE)=0.000 E(IMPR)=3352.059 E(VDW )=331.510 E(CDIH)=1082.447 | | E(NOE )=6313.131 E(PLAN)=77.388 | ------------------------------------------------------------------------------- NBONDS: found 11183 intra-atom interactions NBONDS: found 11173 intra-atom interactions NBONDS: found 11175 intra-atom interactions NBONDS: found 11156 intra-atom interactions NBONDS: found 11159 intra-atom interactions NBONDS: found 11208 intra-atom interactions NBONDS: found 11217 intra-atom interactions NBONDS: found 11201 intra-atom interactions NBONDS: found 11192 intra-atom interactions NBONDS: found 11177 intra-atom interactions NBONDS: found 11192 intra-atom interactions NBONDS: found 11146 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=23008.135 E(kin)=6169.574 temperature=3057.283 | | Etotal =16838.560 grad(E)=66.887 E(BOND)=2628.322 E(ANGL)=3804.120 | | E(DIHE)=0.000 E(IMPR)=3490.440 E(VDW )=283.175 E(CDIH)=654.413 | | E(NOE )=5852.523 E(PLAN)=125.567 | ------------------------------------------------------------------------------- NBONDS: found 11127 intra-atom interactions NBONDS: found 11127 intra-atom interactions NBONDS: found 11164 intra-atom interactions NBONDS: found 11181 intra-atom interactions NBONDS: found 11199 intra-atom interactions NBONDS: found 11265 intra-atom interactions NBONDS: found 11242 intra-atom interactions NBONDS: found 11227 intra-atom interactions NBONDS: found 11226 intra-atom interactions NBONDS: found 11269 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=22897.236 E(kin)=6292.731 temperature=3118.313 | | Etotal =16604.505 grad(E)=67.552 E(BOND)=2314.123 E(ANGL)=3745.343 | | E(DIHE)=0.000 E(IMPR)=3358.051 E(VDW )=350.800 E(CDIH)=645.429 | | E(NOE )=6090.823 E(PLAN)=99.934 | ------------------------------------------------------------------------------- NBONDS: found 11232 intra-atom interactions NBONDS: found 11232 intra-atom interactions NBONDS: found 11223 intra-atom interactions NBONDS: found 11210 intra-atom interactions NBONDS: found 11187 intra-atom interactions NBONDS: found 11199 intra-atom interactions CENMAS: Information about center of free masses position [A] : 0.00000 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 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] : 0.00000 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 0.00001 0.00001 velocity [A/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 11199 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=31988.478 E(kin)=6197.669 temperature=3071.205 | | Etotal =25790.809 grad(E)=124.672 E(BOND)=4601.699 E(ANGL)=7417.814 | | E(DIHE)=0.000 E(IMPR)=6559.883 E(VDW )=302.062 E(CDIH)=699.126 | | E(NOE )=6098.876 E(PLAN)=111.349 | ------------------------------------------------------------------------------- NBONDS: found 11201 intra-atom interactions NBONDS: found 11260 intra-atom interactions NBONDS: found 11249 intra-atom interactions NBONDS: found 11254 intra-atom interactions NBONDS: found 11264 intra-atom interactions NBONDS: found 11334 intra-atom interactions NBONDS: found 11346 intra-atom interactions NBONDS: found 11396 intra-atom interactions NBONDS: found 11446 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=27327.957 E(kin)=6654.894 temperature=3297.779 | | Etotal =20673.063 grad(E)=100.131 E(BOND)=2810.192 E(ANGL)=4701.323 | | E(DIHE)=0.000 E(IMPR)=5007.241 E(VDW )=297.528 E(CDIH)=964.971 | | E(NOE )=6715.323 E(PLAN)=176.485 | ------------------------------------------------------------------------------- NBONDS: found 11433 intra-atom interactions NBONDS: found 11433 intra-atom interactions NBONDS: found 11420 intra-atom interactions NBONDS: found 11475 intra-atom interactions NBONDS: found 11441 intra-atom interactions NBONDS: found 11475 intra-atom interactions NBONDS: found 11487 intra-atom interactions NBONDS: found 11508 intra-atom interactions NBONDS: found 11501 intra-atom interactions NBONDS: found 11527 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=26474.389 E(kin)=6287.982 temperature=3115.959 | | Etotal =20186.407 grad(E)=94.947 E(BOND)=2610.757 E(ANGL)=4852.937 | | E(DIHE)=0.000 E(IMPR)=4765.241 E(VDW )=315.567 E(CDIH)=841.062 | | E(NOE )=6642.098 E(PLAN)=158.744 | ------------------------------------------------------------------------------- NBONDS: found 11502 intra-atom interactions NBONDS: found 11556 intra-atom interactions NBONDS: found 11555 intra-atom interactions NBONDS: found 11540 intra-atom interactions NBONDS: found 11492 intra-atom interactions NBONDS: found 11463 intra-atom interactions NBONDS: found 11467 intra-atom interactions NBONDS: found 11489 intra-atom interactions NBONDS: found 11517 intra-atom interactions NBONDS: found 11536 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=25650.264 E(kin)=6103.922 temperature=3024.750 | | Etotal =19546.342 grad(E)=89.464 E(BOND)=2465.106 E(ANGL)=4363.478 | | E(DIHE)=0.000 E(IMPR)=4728.943 E(VDW )=306.115 E(CDIH)=822.788 | | E(NOE )=6705.189 E(PLAN)=154.722 | ------------------------------------------------------------------------------- NBONDS: found 11601 intra-atom interactions NBONDS: found 11631 intra-atom interactions NBONDS: found 11651 intra-atom interactions NBONDS: found 11612 intra-atom interactions NBONDS: found 11619 intra-atom interactions NBONDS: found 11584 intra-atom interactions NBONDS: found 11590 intra-atom interactions NBONDS: found 11626 intra-atom interactions NBONDS: found 11657 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=25232.661 E(kin)=5933.806 temperature=2940.450 | | Etotal =19298.855 grad(E)=89.849 E(BOND)=2443.813 E(ANGL)=4308.078 | | E(DIHE)=0.000 E(IMPR)=4584.670 E(VDW )=321.930 E(CDIH)=914.426 | | E(NOE )=6598.750 E(PLAN)=127.189 | ------------------------------------------------------------------------------- NBONDS: found 11689 intra-atom interactions NBONDS: found 11717 intra-atom interactions NBONDS: found 11687 intra-atom interactions NBONDS: found 11783 intra-atom interactions NBONDS: found 11821 intra-atom interactions NBONDS: found 11891 intra-atom interactions NBONDS: found 11921 intra-atom interactions NBONDS: found 11942 intra-atom interactions NBONDS: found 11945 intra-atom interactions NBONDS: found 11995 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=25242.601 E(kin)=6054.442 temperature=3000.230 | | Etotal =19188.158 grad(E)=85.570 E(BOND)=2225.754 E(ANGL)=4597.053 | | E(DIHE)=0.000 E(IMPR)=4677.472 E(VDW )=365.056 E(CDIH)=898.371 | | E(NOE )=6326.853 E(PLAN)=97.600 | ------------------------------------------------------------------------------- NBONDS: found 11984 intra-atom interactions NBONDS: found 11978 intra-atom interactions NBONDS: found 11986 intra-atom interactions NBONDS: found 12004 intra-atom interactions NBONDS: found 11998 intra-atom interactions NBONDS: found 11997 intra-atom interactions NBONDS: found 12048 intra-atom interactions NBONDS: found 12054 intra-atom interactions NBONDS: found 12092 intra-atom interactions NBONDS: found 12087 intra-atom interactions NBONDS: found 12102 intra-atom interactions NBONDS: found 12111 intra-atom interactions NBONDS: found 12062 intra-atom interactions NBONDS: found 12062 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=25957.370 E(kin)=5855.048 temperature=2901.422 | | Etotal =20102.322 grad(E)=95.994 E(BOND)=2880.202 E(ANGL)=4389.616 | | E(DIHE)=0.000 E(IMPR)=4854.766 E(VDW )=462.329 E(CDIH)=906.806 | | E(NOE )=6485.068 E(PLAN)=123.535 | ------------------------------------------------------------------------------- NBONDS: found 12012 intra-atom interactions NBONDS: found 12014 intra-atom interactions NBONDS: found 12018 intra-atom interactions NBONDS: found 12006 intra-atom interactions NBONDS: found 12001 intra-atom interactions NBONDS: found 12005 intra-atom interactions NBONDS: found 12032 intra-atom interactions NBONDS: found 12031 intra-atom interactions NBONDS: found 12038 intra-atom interactions NBONDS: found 12034 intra-atom interactions NBONDS: found 12054 intra-atom interactions NBONDS: found 12045 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=25522.012 E(kin)=6228.603 temperature=3086.534 | | Etotal =19293.409 grad(E)=94.346 E(BOND)=2557.271 E(ANGL)=4530.968 | | E(DIHE)=0.000 E(IMPR)=4572.022 E(VDW )=309.372 E(CDIH)=882.272 | | E(NOE )=6311.844 E(PLAN)=129.659 | ------------------------------------------------------------------------------- NBONDS: found 12089 intra-atom interactions NBONDS: found 12123 intra-atom interactions NBONDS: found 12127 intra-atom interactions NBONDS: found 12147 intra-atom interactions NBONDS: found 12132 intra-atom interactions CENMAS: Information about center of free masses position [A] : 0.00000 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 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] : 0.00000 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based 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 12136 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=30164.399 E(kin)=6269.777 temperature=3106.938 | | Etotal =23894.622 grad(E)=102.753 E(BOND)=2538.248 E(ANGL)=4032.314 | | E(DIHE)=0.000 E(IMPR)=9487.691 E(VDW )=352.196 E(CDIH)=890.713 | | E(NOE )=6441.553 E(PLAN)=151.907 | ------------------------------------------------------------------------------- NBONDS: found 12152 intra-atom interactions NBONDS: found 12195 intra-atom interactions NBONDS: found 12220 intra-atom interactions NBONDS: found 12275 intra-atom interactions NBONDS: found 12320 intra-atom interactions NBONDS: found 12323 intra-atom interactions NBONDS: found 12425 intra-atom interactions NBONDS: found 12511 intra-atom interactions NBONDS: found 12554 intra-atom interactions NBONDS: found 12653 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=27986.928 E(kin)=6776.718 temperature=3358.148 | | Etotal =21210.210 grad(E)=100.227 E(BOND)=2828.956 E(ANGL)=6038.501 | | E(DIHE)=0.000 E(IMPR)=3282.426 E(VDW )=406.648 E(CDIH)=1331.466 | | E(NOE )=7083.771 E(PLAN)=238.443 | ------------------------------------------------------------------------------- NBONDS: found 12698 intra-atom interactions NBONDS: found 12766 intra-atom interactions NBONDS: found 12848 intra-atom interactions NBONDS: found 12883 intra-atom interactions NBONDS: found 12953 intra-atom interactions NBONDS: found 12975 intra-atom interactions NBONDS: found 13004 intra-atom interactions NBONDS: found 13038 intra-atom interactions NBONDS: found 13068 intra-atom interactions NBONDS: found 13118 intra-atom interactions NBONDS: found 13165 intra-atom interactions NBONDS: found 13235 intra-atom interactions NBONDS: found 13280 intra-atom interactions NBONDS: found 13352 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=26154.888 E(kin)=6171.839 temperature=3058.405 | | Etotal =19983.049 grad(E)=95.455 E(BOND)=2618.336 E(ANGL)=5441.680 | | E(DIHE)=0.000 E(IMPR)=2269.857 E(VDW )=447.874 E(CDIH)=1585.280 | | E(NOE )=7382.113 E(PLAN)=237.908 | ------------------------------------------------------------------------------- NBONDS: found 13396 intra-atom interactions NBONDS: found 13479 intra-atom interactions NBONDS: found 13560 intra-atom interactions NBONDS: found 13639 intra-atom interactions NBONDS: found 13678 intra-atom interactions NBONDS: found 13738 intra-atom interactions NBONDS: found 13785 intra-atom interactions NBONDS: found 13905 intra-atom interactions NBONDS: found 13913 intra-atom interactions NBONDS: found 13924 intra-atom interactions NBONDS: found 13922 intra-atom interactions NBONDS: found 13923 intra-atom interactions NBONDS: found 13920 intra-atom interactions NBONDS: found 13920 intra-atom interactions NBONDS: found 13956 intra-atom interactions NBONDS: found 13966 intra-atom interactions NBONDS: found 13958 intra-atom interactions NBONDS: found 13956 intra-atom interactions NBONDS: found 13963 intra-atom interactions NBONDS: found 13981 intra-atom interactions NBONDS: found 13982 intra-atom interactions NBONDS: found 13996 intra-atom interactions NBONDS: found 13995 intra-atom interactions NBONDS: found 14021 intra-atom interactions NBONDS: found 14048 intra-atom interactions NBONDS: found 14042 intra-atom interactions NBONDS: found 14049 intra-atom interactions NBONDS: found 14033 intra-atom interactions NBONDS: found 14016 intra-atom interactions NBONDS: found 14002 intra-atom interactions NBONDS: found 14004 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=35814.755 E(kin)=11759.902 temperature=5827.525 | | Etotal =24054.854 grad(E)=128.846 E(BOND)=5153.093 E(ANGL)=6712.719 | | E(DIHE)=0.000 E(IMPR)=2245.601 E(VDW )=464.542 E(CDIH)=1850.729 | | E(NOE )=7354.681 E(PLAN)=273.489 | ------------------------------------------------------------------------------- NBONDS: found 13988 intra-atom interactions NBONDS: found 13975 intra-atom interactions NBONDS: found 13991 intra-atom interactions NBONDS: found 13972 intra-atom interactions NBONDS: found 13986 intra-atom interactions NBONDS: found 13984 intra-atom interactions NBONDS: found 14008 intra-atom interactions NBONDS: found 13992 intra-atom interactions NBONDS: found 14014 intra-atom interactions NBONDS: found 14004 intra-atom interactions NBONDS: found 14000 intra-atom interactions NBONDS: found 13998 intra-atom interactions NBONDS: found 14020 intra-atom interactions NBONDS: found 14016 intra-atom interactions NBONDS: found 14003 intra-atom interactions NBONDS: found 14010 intra-atom interactions NBONDS: found 13977 intra-atom interactions NBONDS: found 13978 intra-atom interactions NBONDS: found 13949 intra-atom interactions NBONDS: found 13974 intra-atom interactions NBONDS: found 13984 intra-atom interactions NBONDS: found 14016 intra-atom interactions NBONDS: found 14066 intra-atom interactions NBONDS: found 14043 intra-atom interactions NBONDS: found 14028 intra-atom interactions NBONDS: found 14048 intra-atom interactions NBONDS: found 14057 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=27188.517 E(kin)=6315.850 temperature=3129.769 | | Etotal =20872.667 grad(E)=112.919 E(BOND)=3474.175 E(ANGL)=6304.959 | | E(DIHE)=0.000 E(IMPR)=1674.009 E(VDW )=471.738 E(CDIH)=1353.383 | | E(NOE )=7345.906 E(PLAN)=248.497 | ------------------------------------------------------------------------------- NBONDS: found 14080 intra-atom interactions NBONDS: found 14088 intra-atom interactions NBONDS: found 14124 intra-atom interactions NBONDS: found 14154 intra-atom interactions NBONDS: found 14204 intra-atom interactions NBONDS: found 14250 intra-atom interactions NBONDS: found 14248 intra-atom interactions NBONDS: found 14243 intra-atom interactions NBONDS: found 14247 intra-atom interactions NBONDS: found 14250 intra-atom interactions NBONDS: found 14243 intra-atom interactions NBONDS: found 14238 intra-atom interactions NBONDS: found 14229 intra-atom interactions NBONDS: found 14260 intra-atom interactions NBONDS: found 14258 intra-atom interactions NBONDS: found 14222 intra-atom interactions NBONDS: found 14228 intra-atom interactions NBONDS: found 14209 intra-atom interactions NBONDS: found 14212 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=25890.192 E(kin)=6456.827 temperature=3199.629 | | Etotal =19433.365 grad(E)=90.678 E(BOND)=2888.865 E(ANGL)=5091.680 | | E(DIHE)=0.000 E(IMPR)=1594.906 E(VDW )=488.526 E(CDIH)=1371.284 | | E(NOE )=7771.280 E(PLAN)=226.825 | ------------------------------------------------------------------------------- NBONDS: found 14245 intra-atom interactions NBONDS: found 14297 intra-atom interactions NBONDS: found 14305 intra-atom interactions NBONDS: found 14289 intra-atom interactions NBONDS: found 14306 intra-atom interactions NBONDS: found 14324 intra-atom interactions NBONDS: found 14305 intra-atom interactions NBONDS: found 14334 intra-atom interactions NBONDS: found 14313 intra-atom interactions NBONDS: found 14321 intra-atom interactions NBONDS: found 14381 intra-atom interactions NBONDS: found 14401 intra-atom interactions NBONDS: found 14408 intra-atom interactions NBONDS: found 14407 intra-atom interactions NBONDS: found 14398 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=26070.275 E(kin)=5899.888 temperature=2923.642 | | Etotal =20170.387 grad(E)=106.305 E(BOND)=3069.639 E(ANGL)=5490.012 | | E(DIHE)=0.000 E(IMPR)=1752.663 E(VDW )=498.972 E(CDIH)=1239.468 | | E(NOE )=7908.032 E(PLAN)=211.602 | ------------------------------------------------------------------------------- NBONDS: found 14364 intra-atom interactions NBONDS: found 14371 intra-atom interactions NBONDS: found 14364 intra-atom interactions NBONDS: found 14268 intra-atom interactions NBONDS: found 14253 intra-atom interactions NBONDS: found 14243 intra-atom interactions NBONDS: found 14240 intra-atom interactions NBONDS: found 14235 intra-atom interactions NBONDS: found 14264 intra-atom interactions NBONDS: found 14229 intra-atom interactions NBONDS: found 14209 intra-atom interactions NBONDS: found 14222 intra-atom interactions NBONDS: found 14235 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=25823.481 E(kin)=5882.481 temperature=2915.017 | | Etotal =19941.000 grad(E)=98.856 E(BOND)=2933.547 E(ANGL)=5444.069 | | E(DIHE)=0.000 E(IMPR)=1916.621 E(VDW )=491.788 E(CDIH)=1354.023 | | E(NOE )=7572.745 E(PLAN)=228.207 | ------------------------------------------------------------------------------- NBONDS: found 14239 intra-atom interactions NBONDS: found 14243 intra-atom interactions NBONDS: found 14308 intra-atom interactions NBONDS: found 14337 intra-atom interactions NBONDS: found 14364 intra-atom interactions NBONDS: found 14360 intra-atom interactions CENMAS: Information about center of free masses position [A] : 0.00000 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 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] : 0.00000 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 13066 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=35175.815 E(kin)=6352.361 temperature=3147.862 | | Etotal =28823.454 grad(E)=176.404 E(BOND)=5811.227 E(ANGL)=9983.644 | | E(DIHE)=0.000 E(IMPR)=4219.225 E(VDW )=95.063 E(CDIH)=1387.871 | | E(NOE )=7124.645 E(PLAN)=201.778 | ------------------------------------------------------------------------------- NBONDS: found 13066 intra-atom interactions NBONDS: found 13061 intra-atom interactions NBONDS: found 13036 intra-atom interactions NBONDS: found 13071 intra-atom interactions NBONDS: found 13147 intra-atom interactions NBONDS: found 13149 intra-atom interactions NBONDS: found 13178 intra-atom interactions NBONDS: found 13187 intra-atom interactions NBONDS: found 13163 intra-atom interactions NBONDS: found 13135 intra-atom interactions NBONDS: found 13128 intra-atom interactions NBONDS: found 13138 intra-atom interactions NBONDS: found 13130 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=30409.395 E(kin)=6307.655 temperature=3125.708 | | Etotal =24101.740 grad(E)=137.945 E(BOND)=3067.749 E(ANGL)=7016.652 | | E(DIHE)=0.000 E(IMPR)=2392.739 E(VDW )=99.753 E(CDIH)=1678.226 | | E(NOE )=9549.668 E(PLAN)=296.953 | ------------------------------------------------------------------------------- NBONDS: found 13115 intra-atom interactions NBONDS: found 13108 intra-atom interactions NBONDS: found 13157 intra-atom interactions NBONDS: found 13194 intra-atom interactions NBONDS: found 13188 intra-atom interactions NBONDS: found 13212 intra-atom interactions NBONDS: found 13240 intra-atom interactions NBONDS: found 13236 intra-atom interactions NBONDS: found 13296 intra-atom interactions NBONDS: found 13272 intra-atom interactions NBONDS: found 13237 intra-atom interactions NBONDS: found 13241 intra-atom interactions NBONDS: found 13235 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=32089.821 E(kin)=7559.072 temperature=3745.838 | | Etotal =24530.749 grad(E)=138.098 E(BOND)=3218.310 E(ANGL)=7472.966 | | E(DIHE)=0.000 E(IMPR)=1921.128 E(VDW )=102.922 E(CDIH)=1539.683 | | E(NOE )=9854.764 E(PLAN)=420.977 | ------------------------------------------------------------------------------- NBONDS: found 13246 intra-atom interactions NBONDS: found 13249 intra-atom interactions NBONDS: found 13255 intra-atom interactions NBONDS: found 13270 intra-atom interactions NBONDS: found 13253 intra-atom interactions NBONDS: found 13251 intra-atom interactions NBONDS: found 13235 intra-atom interactions NBONDS: found 13208 intra-atom interactions NBONDS: found 13188 intra-atom interactions NBONDS: found 13196 intra-atom interactions NBONDS: found 13221 intra-atom interactions NBONDS: found 13209 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=29747.060 E(kin)=6501.585 temperature=3221.808 | | Etotal =23245.475 grad(E)=133.853 E(BOND)=2967.988 E(ANGL)=7153.726 | | E(DIHE)=0.000 E(IMPR)=2011.321 E(VDW )=101.418 E(CDIH)=1508.428 | | E(NOE )=9192.821 E(PLAN)=309.773 | ------------------------------------------------------------------------------- NBONDS: found 13227 intra-atom interactions NBONDS: found 13238 intra-atom interactions NBONDS: found 13246 intra-atom interactions NBONDS: found 13269 intra-atom interactions NBONDS: found 13226 intra-atom interactions NBONDS: found 13235 intra-atom interactions NBONDS: found 13195 intra-atom interactions NBONDS: found 13183 intra-atom interactions NBONDS: found 13223 intra-atom interactions NBONDS: found 13284 intra-atom interactions NBONDS: found 13345 intra-atom interactions NBONDS: found 13444 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=29496.430 E(kin)=6385.595 temperature=3164.330 | | Etotal =23110.835 grad(E)=127.796 E(BOND)=3042.149 E(ANGL)=6589.822 | | E(DIHE)=0.000 E(IMPR)=2151.229 E(VDW )=103.767 E(CDIH)=1709.091 | | E(NOE )=9190.730 E(PLAN)=324.046 | ------------------------------------------------------------------------------- NBONDS: found 13529 intra-atom interactions NBONDS: found 13601 intra-atom interactions NBONDS: found 13583 intra-atom interactions NBONDS: found 13602 intra-atom interactions NBONDS: found 13658 intra-atom interactions NBONDS: found 13661 intra-atom interactions NBONDS: found 13647 intra-atom interactions NBONDS: found 13631 intra-atom interactions NBONDS: found 13625 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=29436.254 E(kin)=6007.801 temperature=2977.118 | | Etotal =23428.453 grad(E)=134.212 E(BOND)=3057.583 E(ANGL)=7355.230 | | E(DIHE)=0.000 E(IMPR)=2280.797 E(VDW )=108.189 E(CDIH)=1639.103 | | E(NOE )=8628.663 E(PLAN)=358.888 | ------------------------------------------------------------------------------- NBONDS: found 13640 intra-atom interactions NBONDS: found 13574 intra-atom interactions NBONDS: found 13594 intra-atom interactions NBONDS: found 13612 intra-atom interactions NBONDS: found 13656 intra-atom interactions NBONDS: found 13654 intra-atom interactions NBONDS: found 13626 intra-atom interactions NBONDS: found 13615 intra-atom interactions NBONDS: found 13521 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=29504.226 E(kin)=6096.388 temperature=3021.016 | | Etotal =23407.838 grad(E)=132.006 E(BOND)=2845.254 E(ANGL)=6895.759 | | E(DIHE)=0.000 E(IMPR)=2245.416 E(VDW )=105.867 E(CDIH)=1494.590 | | E(NOE )=9454.030 E(PLAN)=366.922 | ------------------------------------------------------------------------------- NBONDS: found 13519 intra-atom interactions NBONDS: found 13490 intra-atom interactions NBONDS: found 13487 intra-atom interactions NBONDS: found 13470 intra-atom interactions NBONDS: found 13522 intra-atom interactions NBONDS: found 13561 intra-atom interactions NBONDS: found 13608 intra-atom interactions NBONDS: found 13698 intra-atom interactions NBONDS: found 13701 intra-atom interactions NBONDS: found 13756 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=29943.949 E(kin)=6481.431 temperature=3211.821 | | Etotal =23462.518 grad(E)=142.731 E(BOND)=3173.472 E(ANGL)=7257.150 | | E(DIHE)=0.000 E(IMPR)=2016.943 E(VDW )=106.336 E(CDIH)=1587.517 | | E(NOE )=9013.986 E(PLAN)=307.114 | ------------------------------------------------------------------------------- NBONDS: found 13740 intra-atom interactions NBONDS: found 13738 intra-atom interactions NBONDS: found 13768 intra-atom interactions NBONDS: found 13813 intra-atom interactions NBONDS: found 13843 intra-atom interactions NBONDS: found 13886 intra-atom interactions NBONDS: found 13935 intra-atom interactions NBONDS: found 13923 intra-atom interactions NBONDS: found 13944 intra-atom interactions NBONDS: found 13943 intra-atom interactions --------------- step= 800 at 1.60000 ps -------------------------------- | E(kin)+E(total)=29374.389 E(kin)=6235.258 temperature=3089.832 | | Etotal =23139.131 grad(E)=138.262 E(BOND)=2901.702 E(ANGL)=7058.034 | | E(DIHE)=0.000 E(IMPR)=2170.715 E(VDW )=111.981 E(CDIH)=1486.028 | | E(NOE )=9067.200 E(PLAN)=343.472 | ------------------------------------------------------------------------------- NBONDS: found 13956 intra-atom interactions NBONDS: found 13953 intra-atom interactions NBONDS: found 13937 intra-atom interactions NBONDS: found 13952 intra-atom interactions NBONDS: found 13937 intra-atom interactions NBONDS: found 13950 intra-atom interactions NBONDS: found 13938 intra-atom interactions NBONDS: found 13966 intra-atom interactions NBONDS: found 13979 intra-atom interactions NBONDS: found 14028 intra-atom interactions NBONDS: found 14051 intra-atom interactions NBONDS: found 14033 intra-atom interactions NBONDS: found 14015 intra-atom interactions NBONDS: found 14029 intra-atom interactions NBONDS: found 14044 intra-atom interactions NBONDS: found 14012 intra-atom interactions NBONDS: found 14040 intra-atom interactions NBONDS: found 14067 intra-atom interactions NBONDS: found 14108 intra-atom interactions --------------- step= 900 at 1.80000 ps -------------------------------- | E(kin)+E(total)=31893.239 E(kin)=7523.110 temperature=3728.017 | | Etotal =24370.129 grad(E)=145.772 E(BOND)=3030.889 E(ANGL)=7514.972 | | E(DIHE)=0.000 E(IMPR)=2926.135 E(VDW )=116.802 E(CDIH)=1175.497 | | E(NOE )=9277.289 E(PLAN)=328.546 | ------------------------------------------------------------------------------- NBONDS: found 14138 intra-atom interactions NBONDS: found 14118 intra-atom interactions NBONDS: found 14137 intra-atom interactions NBONDS: found 14194 intra-atom interactions NBONDS: found 14199 intra-atom interactions NBONDS: found 14219 intra-atom interactions NBONDS: found 14240 intra-atom interactions NBONDS: found 14281 intra-atom interactions NBONDS: found 14274 intra-atom interactions NBONDS: found 14277 intra-atom interactions NBONDS: found 14282 intra-atom interactions NBONDS: found 14235 intra-atom interactions NBONDS: found 14216 intra-atom interactions NBONDS: found 14249 intra-atom interactions NBONDS: found 14252 intra-atom interactions NBONDS: found 14258 intra-atom interactions NBONDS: found 14254 intra-atom interactions NBONDS: found 14241 intra-atom interactions NBONDS: found 14239 intra-atom interactions --------------- step= 1000 at 2.00000 ps -------------------------------- | E(kin)+E(total)=29167.150 E(kin)=6674.959 temperature=3307.723 | | Etotal =22492.190 grad(E)=146.883 E(BOND)=2961.786 E(ANGL)=5730.518 | | E(DIHE)=0.000 E(IMPR)=2119.413 E(VDW )=120.838 E(CDIH)=1122.831 | | E(NOE )=10127.355 E(PLAN)=309.450 | ------------------------------------------------------------------------------- NBONDS: found 14251 intra-atom interactions NBONDS: found 14246 intra-atom interactions NBONDS: found 14218 intra-atom interactions NBONDS: found 14246 intra-atom interactions NBONDS: found 14238 intra-atom interactions NBONDS: found 14234 intra-atom interactions NBONDS: found 14237 intra-atom interactions NBONDS: found 14277 intra-atom interactions NBONDS: found 14248 intra-atom interactions NBONDS: found 14291 intra-atom interactions NBONDS: found 14301 intra-atom interactions NBONDS: found 14324 intra-atom interactions NBONDS: found 14341 intra-atom interactions NBONDS: found 14326 intra-atom interactions NBONDS: found 14345 intra-atom interactions NBONDS: found 14374 intra-atom interactions --------------- step= 1100 at 2.20000 ps -------------------------------- | E(kin)+E(total)=27653.797 E(kin)=6147.477 temperature=3046.333 | | Etotal =21506.320 grad(E)=133.115 E(BOND)=2721.266 E(ANGL)=5594.742 | | E(DIHE)=0.000 E(IMPR)=1942.043 E(VDW )=124.928 E(CDIH)=1265.339 | | E(NOE )=9488.640 E(PLAN)=369.362 | ------------------------------------------------------------------------------- NBONDS: found 14374 intra-atom interactions NBONDS: found 14410 intra-atom interactions NBONDS: found 14415 intra-atom interactions NBONDS: found 14433 intra-atom interactions NBONDS: found 14383 intra-atom interactions NBONDS: found 14367 intra-atom interactions NBONDS: found 14365 intra-atom interactions NBONDS: found 14385 intra-atom interactions NBONDS: found 14372 intra-atom interactions NBONDS: found 14330 intra-atom interactions NBONDS: found 14359 intra-atom interactions NBONDS: found 14324 intra-atom interactions NBONDS: found 14306 intra-atom interactions NBONDS: found 14309 intra-atom interactions --------------- step= 1200 at 2.40000 ps -------------------------------- | E(kin)+E(total)=27255.357 E(kin)=5961.488 temperature=2954.167 | | Etotal =21293.870 grad(E)=130.268 E(BOND)=2725.144 E(ANGL)=5612.410 | | E(DIHE)=0.000 E(IMPR)=1800.155 E(VDW )=126.734 E(CDIH)=1170.902 | | E(NOE )=9496.773 E(PLAN)=361.751 | ------------------------------------------------------------------------------- NBONDS: found 14345 intra-atom interactions NBONDS: found 14327 intra-atom interactions NBONDS: found 14332 intra-atom interactions NBONDS: found 14392 intra-atom interactions NBONDS: found 14431 intra-atom interactions NBONDS: found 14452 intra-atom interactions NBONDS: found 14471 intra-atom interactions NBONDS: found 14491 intra-atom interactions NBONDS: found 14519 intra-atom interactions NBONDS: found 14542 intra-atom interactions NBONDS: found 14566 intra-atom interactions NBONDS: found 14595 intra-atom interactions NBONDS: found 14684 intra-atom interactions --------------- step= 1300 at 2.60000 ps -------------------------------- | E(kin)+E(total)=26986.423 E(kin)=6107.169 temperature=3026.359 | | Etotal =20879.254 grad(E)=129.091 E(BOND)=2586.594 E(ANGL)=5522.613 | | E(DIHE)=0.000 E(IMPR)=1884.383 E(VDW )=136.021 E(CDIH)=1050.745 | | E(NOE )=9309.653 E(PLAN)=389.244 | ------------------------------------------------------------------------------- NBONDS: found 14736 intra-atom interactions NBONDS: found 14712 intra-atom interactions NBONDS: found 14790 intra-atom interactions NBONDS: found 14836 intra-atom interactions NBONDS: found 14854 intra-atom interactions NBONDS: found 14888 intra-atom interactions NBONDS: found 14986 intra-atom interactions NBONDS: found 15028 intra-atom interactions NBONDS: found 15074 intra-atom interactions NBONDS: found 15086 intra-atom interactions NBONDS: found 15093 intra-atom interactions NBONDS: found 15120 intra-atom interactions --------------- step= 1400 at 2.80000 ps -------------------------------- | E(kin)+E(total)=26709.432 E(kin)=6067.158 temperature=3006.531 | | Etotal =20642.274 grad(E)=119.317 E(BOND)=2531.028 E(ANGL)=5662.970 | | E(DIHE)=0.000 E(IMPR)=1757.363 E(VDW )=137.154 E(CDIH)=1226.771 | | E(NOE )=8982.241 E(PLAN)=344.747 | ------------------------------------------------------------------------------- NBONDS: found 15129 intra-atom interactions NBONDS: found 15107 intra-atom interactions NBONDS: found 15081 intra-atom interactions NBONDS: found 15079 intra-atom interactions NBONDS: found 15080 intra-atom interactions NBONDS: found 15133 intra-atom interactions NBONDS: found 15192 intra-atom interactions NBONDS: found 15213 intra-atom interactions NBONDS: found 15255 intra-atom interactions NBONDS: found 15292 intra-atom interactions NBONDS: found 15375 intra-atom interactions NBONDS: found 15323 intra-atom interactions --------------- step= 1500 at 3.00000 ps -------------------------------- | E(kin)+E(total)=26733.462 E(kin)=5979.321 temperature=2963.005 | | Etotal =20754.140 grad(E)=122.241 E(BOND)=2712.244 E(ANGL)=5337.068 | | E(DIHE)=0.000 E(IMPR)=1619.619 E(VDW )=142.494 E(CDIH)=1209.821 | | E(NOE )=9366.537 E(PLAN)=366.357 | ------------------------------------------------------------------------------- NBONDS: found 15304 intra-atom interactions NBONDS: found 15341 intra-atom interactions NBONDS: found 15338 intra-atom interactions NBONDS: found 15360 intra-atom interactions NBONDS: found 15354 intra-atom interactions NBONDS: found 15338 intra-atom interactions NBONDS: found 15367 intra-atom interactions NBONDS: found 15376 intra-atom interactions NBONDS: found 15345 intra-atom interactions NBONDS: found 15333 intra-atom interactions NBONDS: found 15317 intra-atom interactions NBONDS: found 15208 intra-atom interactions --------------- step= 1600 at 3.20000 ps -------------------------------- | E(kin)+E(total)=26954.801 E(kin)=6075.344 temperature=3010.588 | | Etotal =20879.456 grad(E)=126.765 E(BOND)=2391.335 E(ANGL)=5740.305 | | E(DIHE)=0.000 E(IMPR)=1748.156 E(VDW )=139.880 E(CDIH)=1302.623 | | E(NOE )=9190.491 E(PLAN)=366.665 | ------------------------------------------------------------------------------- NBONDS: found 15149 intra-atom interactions NBONDS: found 15088 intra-atom interactions NBONDS: found 15059 intra-atom interactions NBONDS: found 15047 intra-atom interactions NBONDS: found 14990 intra-atom interactions NBONDS: found 14938 intra-atom interactions NBONDS: found 14913 intra-atom interactions NBONDS: found 14820 intra-atom interactions NBONDS: found 14722 intra-atom interactions NBONDS: found 14697 intra-atom interactions NBONDS: found 14674 intra-atom interactions --------------- step= 1700 at 3.40000 ps -------------------------------- | E(kin)+E(total)=26893.745 E(kin)=5944.320 temperature=2945.660 | | Etotal =20949.425 grad(E)=130.793 E(BOND)=2579.606 E(ANGL)=5561.552 | | E(DIHE)=0.000 E(IMPR)=2035.421 E(VDW )=128.200 E(CDIH)=1277.588 | | E(NOE )=9008.251 E(PLAN)=358.807 | ------------------------------------------------------------------------------- NBONDS: found 14604 intra-atom interactions NBONDS: found 14609 intra-atom interactions NBONDS: found 14576 intra-atom interactions NBONDS: found 14587 intra-atom interactions NBONDS: found 14610 intra-atom interactions NBONDS: found 14580 intra-atom interactions NBONDS: found 14564 intra-atom interactions NBONDS: found 14533 intra-atom interactions NBONDS: found 14531 intra-atom interactions --------------- step= 1800 at 3.60000 ps -------------------------------- | E(kin)+E(total)=26708.295 E(kin)=6246.291 temperature=3095.299 | | Etotal =20462.004 grad(E)=126.478 E(BOND)=2772.837 E(ANGL)=5393.996 | | E(DIHE)=0.000 E(IMPR)=1953.632 E(VDW )=127.085 E(CDIH)=1219.390 | | E(NOE )=8647.942 E(PLAN)=347.121 | ------------------------------------------------------------------------------- NBONDS: found 14541 intra-atom interactions NBONDS: found 14559 intra-atom interactions NBONDS: found 14531 intra-atom interactions NBONDS: found 14493 intra-atom interactions NBONDS: found 14477 intra-atom interactions NBONDS: found 14440 intra-atom interactions NBONDS: found 14427 intra-atom interactions NBONDS: found 14385 intra-atom interactions NBONDS: found 14278 intra-atom interactions NBONDS: found 14237 intra-atom interactions --------------- step= 1900 at 3.80000 ps -------------------------------- | E(kin)+E(total)=26625.664 E(kin)=6556.301 temperature=3248.923 | | Etotal =20069.363 grad(E)=126.994 E(BOND)=2448.991 E(ANGL)=5163.127 | | E(DIHE)=0.000 E(IMPR)=1854.946 E(VDW )=120.439 E(CDIH)=1219.654 | | E(NOE )=8950.129 E(PLAN)=312.077 | ------------------------------------------------------------------------------- NBONDS: found 14231 intra-atom interactions NBONDS: found 14211 intra-atom interactions NBONDS: found 14208 intra-atom interactions NBONDS: found 14301 intra-atom interactions NBONDS: found 14309 intra-atom interactions NBONDS: found 14353 intra-atom interactions NBONDS: found 14418 intra-atom interactions NBONDS: found 14426 intra-atom interactions NBONDS: found 14473 intra-atom interactions NBONDS: found 14456 intra-atom interactions --------------- step= 2000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=26805.701 E(kin)=5830.296 temperature=2889.156 | | Etotal =20975.405 grad(E)=131.628 E(BOND)=2682.288 E(ANGL)=5554.390 | | E(DIHE)=0.000 E(IMPR)=2004.972 E(VDW )=127.370 E(CDIH)=1065.868 | | E(NOE )=9146.361 E(PLAN)=394.156 | ------------------------------------------------------------------------------- NBONDS: found 14473 intra-atom interactions NBONDS: found 14483 intra-atom interactions NBONDS: found 14439 intra-atom interactions NBONDS: found 14469 intra-atom interactions NBONDS: found 14472 intra-atom interactions NBONDS: found 14507 intra-atom interactions NBONDS: found 14562 intra-atom interactions NBONDS: found 14637 intra-atom interactions NBONDS: found 14691 intra-atom interactions NBONDS: found 14731 intra-atom interactions --------------- step= 2100 at 4.20000 ps -------------------------------- | E(kin)+E(total)=26737.252 E(kin)=6283.184 temperature=3113.581 | | Etotal =20454.068 grad(E)=122.607 E(BOND)=2319.883 E(ANGL)=5655.025 | | E(DIHE)=0.000 E(IMPR)=1905.154 E(VDW )=127.336 E(CDIH)=1092.962 | | E(NOE )=9015.563 E(PLAN)=338.146 | ------------------------------------------------------------------------------- NBONDS: found 14716 intra-atom interactions NBONDS: found 14736 intra-atom interactions NBONDS: found 14754 intra-atom interactions NBONDS: found 14782 intra-atom interactions NBONDS: found 14715 intra-atom interactions NBONDS: found 14669 intra-atom interactions NBONDS: found 14718 intra-atom interactions NBONDS: found 14685 intra-atom interactions NBONDS: found 14639 intra-atom interactions NBONDS: found 14660 intra-atom interactions --------------- step= 2200 at 4.40000 ps -------------------------------- | E(kin)+E(total)=26804.293 E(kin)=5887.536 temperature=2917.521 | | Etotal =20916.757 grad(E)=129.854 E(BOND)=2417.058 E(ANGL)=5471.585 | | E(DIHE)=0.000 E(IMPR)=2232.714 E(VDW )=122.978 E(CDIH)=1221.052 | | E(NOE )=9088.036 E(PLAN)=363.333 | ------------------------------------------------------------------------------- NBONDS: found 14688 intra-atom interactions NBONDS: found 14635 intra-atom interactions NBONDS: found 14616 intra-atom interactions NBONDS: found 14590 intra-atom interactions NBONDS: found 14594 intra-atom interactions NBONDS: found 14566 intra-atom interactions NBONDS: found 14581 intra-atom interactions NBONDS: found 14650 intra-atom interactions NBONDS: found 14721 intra-atom interactions NBONDS: found 14804 intra-atom interactions --------------- step= 2300 at 4.60000 ps -------------------------------- | E(kin)+E(total)=26858.392 E(kin)=6146.937 temperature=3046.065 | | Etotal =20711.455 grad(E)=136.685 E(BOND)=2530.343 E(ANGL)=5268.799 | | E(DIHE)=0.000 E(IMPR)=2203.152 E(VDW )=125.700 E(CDIH)=1166.599 | | E(NOE )=8949.589 E(PLAN)=467.273 | ------------------------------------------------------------------------------- NBONDS: found 14808 intra-atom interactions NBONDS: found 14850 intra-atom interactions NBONDS: found 14881 intra-atom interactions NBONDS: found 14856 intra-atom interactions NBONDS: found 14896 intra-atom interactions NBONDS: found 14957 intra-atom interactions NBONDS: found 15047 intra-atom interactions NBONDS: found 15110 intra-atom interactions NBONDS: found 15126 intra-atom interactions NBONDS: found 15175 intra-atom interactions --------------- step= 2400 at 4.80000 ps -------------------------------- | E(kin)+E(total)=26935.447 E(kin)=6006.731 temperature=2976.588 | | Etotal =20928.716 grad(E)=132.331 E(BOND)=2417.296 E(ANGL)=5798.131 | | E(DIHE)=0.000 E(IMPR)=2166.922 E(VDW )=136.603 E(CDIH)=1234.151 | | E(NOE )=8821.926 E(PLAN)=353.687 | ------------------------------------------------------------------------------- NBONDS: found 15303 intra-atom interactions NBONDS: found 15306 intra-atom interactions NBONDS: found 15373 intra-atom interactions NBONDS: found 15446 intra-atom interactions NBONDS: found 15501 intra-atom interactions NBONDS: found 15507 intra-atom interactions NBONDS: found 15492 intra-atom interactions NBONDS: found 15472 intra-atom interactions NBONDS: found 15416 intra-atom interactions NBONDS: found 15413 intra-atom interactions --------------- step= 2500 at 5.00000 ps -------------------------------- | E(kin)+E(total)=26863.019 E(kin)=6206.075 temperature=3075.371 | | Etotal =20656.945 grad(E)=130.088 E(BOND)=2581.098 E(ANGL)=5895.763 | | E(DIHE)=0.000 E(IMPR)=1876.160 E(VDW )=140.636 E(CDIH)=1246.458 | | E(NOE )=8546.912 E(PLAN)=369.918 | ------------------------------------------------------------------------------- NBONDS: found 15416 intra-atom interactions NBONDS: found 15376 intra-atom interactions NBONDS: found 15393 intra-atom interactions NBONDS: found 15426 intra-atom interactions NBONDS: found 15482 intra-atom interactions NBONDS: found 15472 intra-atom interactions NBONDS: found 15462 intra-atom interactions NBONDS: found 15457 intra-atom interactions NBONDS: found 15487 intra-atom interactions NBONDS: found 15520 intra-atom interactions NBONDS: found 15470 intra-atom interactions --------------- step= 2600 at 5.20000 ps -------------------------------- | E(kin)+E(total)=26860.027 E(kin)=5923.863 temperature=2935.523 | | Etotal =20936.164 grad(E)=129.530 E(BOND)=2696.212 E(ANGL)=5688.091 | | E(DIHE)=0.000 E(IMPR)=2040.633 E(VDW )=142.736 E(CDIH)=1089.227 | | E(NOE )=8908.513 E(PLAN)=370.752 | ------------------------------------------------------------------------------- NBONDS: found 15440 intra-atom interactions NBONDS: found 15383 intra-atom interactions NBONDS: found 15343 intra-atom interactions NBONDS: found 15328 intra-atom interactions NBONDS: found 15292 intra-atom interactions NBONDS: found 15277 intra-atom interactions NBONDS: found 15221 intra-atom interactions NBONDS: found 15200 intra-atom interactions NBONDS: found 15224 intra-atom interactions --------------- step= 2700 at 5.40000 ps -------------------------------- | E(kin)+E(total)=26788.067 E(kin)=5962.865 temperature=2954.850 | | Etotal =20825.202 grad(E)=133.100 E(BOND)=2694.245 E(ANGL)=5600.305 | | E(DIHE)=0.000 E(IMPR)=1909.558 E(VDW )=137.130 E(CDIH)=1204.230 | | E(NOE )=8942.510 E(PLAN)=337.225 | ------------------------------------------------------------------------------- NBONDS: found 15236 intra-atom interactions NBONDS: found 15231 intra-atom interactions NBONDS: found 15238 intra-atom interactions NBONDS: found 15258 intra-atom interactions NBONDS: found 15247 intra-atom interactions NBONDS: found 15212 intra-atom interactions NBONDS: found 15192 intra-atom interactions NBONDS: found 15208 intra-atom interactions NBONDS: found 15303 intra-atom interactions --------------- step= 2800 at 5.60000 ps -------------------------------- | E(kin)+E(total)=26844.586 E(kin)=6022.091 temperature=2984.199 | | Etotal =20822.495 grad(E)=131.908 E(BOND)=2671.766 E(ANGL)=5705.378 | | E(DIHE)=0.000 E(IMPR)=1919.911 E(VDW )=141.950 E(CDIH)=1173.281 | | E(NOE )=8818.834 E(PLAN)=391.376 | ------------------------------------------------------------------------------- NBONDS: found 15349 intra-atom interactions NBONDS: found 15417 intra-atom interactions NBONDS: found 15502 intra-atom interactions NBONDS: found 15572 intra-atom interactions NBONDS: found 15564 intra-atom interactions NBONDS: found 15623 intra-atom interactions NBONDS: found 15705 intra-atom interactions NBONDS: found 15767 intra-atom interactions NBONDS: found 15799 intra-atom interactions NBONDS: found 15862 intra-atom interactions --------------- step= 2900 at 5.80000 ps -------------------------------- | E(kin)+E(total)=26677.843 E(kin)=6088.809 temperature=3017.261 | | Etotal =20589.034 grad(E)=133.153 E(BOND)=2498.956 E(ANGL)=5567.509 | | E(DIHE)=0.000 E(IMPR)=2102.716 E(VDW )=148.214 E(CDIH)=1117.167 | | E(NOE )=8839.577 E(PLAN)=314.894 | ------------------------------------------------------------------------------- NBONDS: found 15966 intra-atom interactions NBONDS: found 16030 intra-atom interactions NBONDS: found 16074 intra-atom interactions NBONDS: found 16119 intra-atom interactions NBONDS: found 16096 intra-atom interactions NBONDS: found 16133 intra-atom interactions NBONDS: found 16130 intra-atom interactions NBONDS: found 16078 intra-atom interactions NBONDS: found 16057 intra-atom interactions --------------- step= 3000 at 6.00000 ps -------------------------------- | E(kin)+E(total)=26747.008 E(kin)=6002.732 temperature=2974.606 | | Etotal =20744.276 grad(E)=133.850 E(BOND)=2708.379 E(ANGL)=5511.189 | | E(DIHE)=0.000 E(IMPR)=1981.784 E(VDW )=149.880 E(CDIH)=1144.475 | | E(NOE )=8813.670 E(PLAN)=434.899 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 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] : 0.00000 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 0.00001 0.00001 velocity [A/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 16055 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=42049.035 E(kin)=6002.732 temperature=2974.606 | | Etotal =36046.304 grad(E)=330.452 E(BOND)=6770.948 E(ANGL)=13777.972 | | E(DIHE)=0.000 E(IMPR)=4954.460 E(VDW )=149.880 E(CDIH)=1144.475 | | E(NOE )=8813.670 E(PLAN)=434.899 | ------------------------------------------------------------------------------- NBONDS: found 16122 intra-atom interactions NBONDS: found 16170 intra-atom interactions NBONDS: found 16220 intra-atom interactions NBONDS: found 16294 intra-atom interactions NBONDS: found 16312 intra-atom interactions NBONDS: found 16346 intra-atom interactions NBONDS: found 16389 intra-atom interactions NBONDS: found 16326 intra-atom interactions NBONDS: found 16394 intra-atom interactions NBONDS: found 16403 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=34340.542 E(kin)=6588.872 temperature=3265.063 | | Etotal =27751.670 grad(E)=217.909 E(BOND)=2836.125 E(ANGL)=8391.930 | | E(DIHE)=0.000 E(IMPR)=2355.764 E(VDW )=154.851 E(CDIH)=1182.276 | | E(NOE )=12369.648 E(PLAN)=461.075 | ------------------------------------------------------------------------------- NBONDS: found 16349 intra-atom interactions NBONDS: found 16395 intra-atom interactions NBONDS: found 16462 intra-atom interactions NBONDS: found 16555 intra-atom interactions NBONDS: found 16565 intra-atom interactions NBONDS: found 16542 intra-atom interactions NBONDS: found 16592 intra-atom interactions NBONDS: found 16657 intra-atom interactions NBONDS: found 16628 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=33237.155 E(kin)=6079.765 temperature=3012.779 | | Etotal =27157.390 grad(E)=215.287 E(BOND)=2658.736 E(ANGL)=8124.259 | | E(DIHE)=0.000 E(IMPR)=2267.933 E(VDW )=161.709 E(CDIH)=1210.173 | | E(NOE )=12333.575 E(PLAN)=401.004 | ------------------------------------------------------------------------------- NBONDS: found 16639 intra-atom interactions NBONDS: found 16704 intra-atom interactions NBONDS: found 16719 intra-atom interactions NBONDS: found 16770 intra-atom interactions NBONDS: found 16802 intra-atom interactions NBONDS: found 16923 intra-atom interactions NBONDS: found 16942 intra-atom interactions NBONDS: found 16988 intra-atom interactions NBONDS: found 16976 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=33058.377 E(kin)=6150.428 temperature=3047.795 | | Etotal =26907.950 grad(E)=200.421 E(BOND)=2784.538 E(ANGL)=7898.022 | | E(DIHE)=0.000 E(IMPR)=2078.941 E(VDW )=165.427 E(CDIH)=1170.495 | | E(NOE )=12384.533 E(PLAN)=425.993 | ------------------------------------------------------------------------------- NBONDS: found 16965 intra-atom interactions NBONDS: found 17034 intra-atom interactions NBONDS: found 16989 intra-atom interactions NBONDS: found 16985 intra-atom interactions NBONDS: found 16988 intra-atom interactions NBONDS: found 16944 intra-atom interactions NBONDS: found 16997 intra-atom interactions NBONDS: found 17001 intra-atom interactions NBONDS: found 17051 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=32962.559 E(kin)=6103.009 temperature=3024.297 | | Etotal =26859.550 grad(E)=197.136 E(BOND)=3074.869 E(ANGL)=7291.363 | | E(DIHE)=0.000 E(IMPR)=2122.925 E(VDW )=173.112 E(CDIH)=1105.827 | | E(NOE )=12663.646 E(PLAN)=427.808 | ------------------------------------------------------------------------------- NBONDS: found 17069 intra-atom interactions NBONDS: found 17148 intra-atom interactions NBONDS: found 17213 intra-atom interactions NBONDS: found 17334 intra-atom interactions NBONDS: found 17446 intra-atom interactions NBONDS: found 17553 intra-atom interactions NBONDS: found 17657 intra-atom interactions NBONDS: found 17740 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=32987.930 E(kin)=6006.512 temperature=2976.479 | | Etotal =26981.417 grad(E)=205.316 E(BOND)=2750.450 E(ANGL)=7406.261 | | E(DIHE)=0.000 E(IMPR)=2135.331 E(VDW )=178.976 E(CDIH)=1146.746 | | E(NOE )=12925.232 E(PLAN)=438.421 | ------------------------------------------------------------------------------- NBONDS: found 17738 intra-atom interactions NBONDS: found 17818 intra-atom interactions NBONDS: found 17893 intra-atom interactions NBONDS: found 18003 intra-atom interactions NBONDS: found 18058 intra-atom interactions NBONDS: found 18115 intra-atom interactions NBONDS: found 18056 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=33073.446 E(kin)=5823.735 temperature=2885.905 | | Etotal =27249.710 grad(E)=206.055 E(BOND)=2698.506 E(ANGL)=7952.477 | | E(DIHE)=0.000 E(IMPR)=2034.131 E(VDW )=191.476 E(CDIH)=1163.979 | | E(NOE )=12775.127 E(PLAN)=434.016 | ------------------------------------------------------------------------------- NBONDS: found 18163 intra-atom interactions NBONDS: found 18313 intra-atom interactions NBONDS: found 18272 intra-atom interactions NBONDS: found 18227 intra-atom interactions NBONDS: found 18310 intra-atom interactions NBONDS: found 18332 intra-atom interactions NBONDS: found 18330 intra-atom interactions NBONDS: found 18269 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=33022.604 E(kin)=6428.909 temperature=3185.795 | | Etotal =26593.695 grad(E)=196.420 E(BOND)=2444.993 E(ANGL)=7689.179 | | E(DIHE)=0.000 E(IMPR)=2274.949 E(VDW )=188.245 E(CDIH)=1142.119 | | E(NOE )=12454.092 E(PLAN)=400.118 | ------------------------------------------------------------------------------- NBONDS: found 18201 intra-atom interactions NBONDS: found 18132 intra-atom interactions NBONDS: found 18155 intra-atom interactions CENMAS: Information about center of free masses position [A] : 0.00000 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> if ($image=1) then NEXTCD: condition evaluated as true X-PLOR> vector do (store7=x) (all) ! Store first image in stores. SELRPN: 677 atoms have been selected out of 677 X-PLOR> vector do (store8=y) (all) SELRPN: 677 atoms have been selected out of 677 X-PLOR> vector do (store9=z) (all) SELRPN: 677 atoms have been selected out of 677 X-PLOR> vector do (store4=vx) (all) SELRPN: 677 atoms have been selected out of 677 X-PLOR> vector do (store5=vy) (all) SELRPN: 677 atoms have been selected out of 677 X-PLOR> vector do (store6=vz) (all) SELRPN: 677 atoms have been selected out of 677 X-PLOR> end if X-PLOR> X-PLOR>end loop imag X-PLOR>for $image in (1 -1) loop imag FOR LOOP: symbol IMAGE set to -1.00000 (real) X-PLOR> X-PLOR> coordinates initialize end COOR: selected main coordinates initialized X-PLOR> coordinates COOR>REMARK FILENAME="/csb/pbm/0/dcs/ws/xplor/italy2/dg.pdb" COOR>REMARK DATE:16-Aug-96 18:25:48 created by user: COOR>ATOM 1 P GUA 1 12.148 5.107 8.580 1.00 0.00 A COOR>ATOM 2 O1P GUA 1 12.456 4.522 8.142 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 = 2.7079 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.6020 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.0426 R.m.s. diff. between fitted set and comp. set for selected atoms = 1.8263 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.1877 R.m.s. diff. between fitted set and comp. set for selected atoms = 1.8734 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.2337 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.1342 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.6207 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.0811 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.6706 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.0246 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.4888 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.1696 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.6490 R.m.s. diff. between fitted set and comp. set for selected atoms = 1.9670 R.m.s. diff. between fitted set and comp. set for selected atoms = 1.5591 R.m.s. diff. between fitted set and comp. set for selected atoms = 1.8439 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.5573 R.m.s. diff. between fitted set and comp. set for selected atoms = 1.9370 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.6032 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 15517 intra-atom interactions NBONDS: found 15583 intra-atom interactions NBONDS: found 15633 intra-atom interactions NBONDS: found 15686 intra-atom interactions NBONDS: found 15766 intra-atom interactions NBONDS: found 15838 intra-atom interactions --------------- cycle= 10 ------ stepsize= 0.0002 ----------------------- | Etotal =108479.286 grad(E)=365.830 E(BOND)=16708.878 E(VDW )=11929.708 | | E(CDIH)=4366.166 E(NOE )=74882.089 E(PLAN)=592.445 | ------------------------------------------------------------------------------- NBONDS: found 15882 intra-atom interactions NBONDS: found 15910 intra-atom interactions NBONDS: found 15863 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0002 ----------------------- | Etotal =60753.605 grad(E)=156.508 E(BOND)=4437.779 E(VDW )=8431.828 | | E(CDIH)=3470.123 E(NOE )=44012.888 E(PLAN)=400.988 | ------------------------------------------------------------------------------- NBONDS: found 15851 intra-atom interactions NBONDS: found 15816 intra-atom interactions --------------- cycle= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =42436.236 grad(E)=111.070 E(BOND)=2136.867 E(VDW )=6533.864 | | E(CDIH)=2709.629 E(NOE )=30767.629 E(PLAN)=288.247 | ------------------------------------------------------------------------------- NBONDS: found 15801 intra-atom interactions NBONDS: found 15720 intra-atom interactions NBONDS: found 15659 intra-atom interactions --------------- cycle= 40 ------ stepsize= 0.0002 ----------------------- | Etotal =33456.451 grad(E)=112.283 E(BOND)=1854.218 E(VDW )=5302.151 | | E(CDIH)=2254.564 E(NOE )=23761.521 E(PLAN)=283.997 | ------------------------------------------------------------------------------- NBONDS: found 15588 intra-atom interactions NBONDS: found 15483 intra-atom interactions --------------- cycle= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =26286.136 grad(E)=95.096 E(BOND)=1199.615 E(VDW )=4238.316 | | E(CDIH)=2113.379 E(NOE )=18445.241 E(PLAN)=289.585 | ------------------------------------------------------------------------------- NBONDS: found 15423 intra-atom interactions --------------- cycle= 60 ------ stepsize= 0.0001 ----------------------- | Etotal =21573.599 grad(E)=52.846 E(BOND)=718.141 E(VDW )=3216.969 | | E(CDIH)=1664.095 E(NOE )=15664.800 E(PLAN)=309.595 | ------------------------------------------------------------------------------- NBONDS: found 15307 intra-atom interactions --------------- cycle= 70 ------ stepsize= 0.0002 ----------------------- | Etotal =19090.551 grad(E)=54.896 E(BOND)=684.969 E(VDW )=2590.851 | | E(CDIH)=1515.593 E(NOE )=14021.934 E(PLAN)=277.205 | ------------------------------------------------------------------------------- NBONDS: found 15194 intra-atom interactions NBONDS: found 15069 intra-atom interactions --------------- cycle= 80 ------ stepsize= 0.0001 ----------------------- | Etotal =17312.230 grad(E)=53.679 E(BOND)=660.384 E(VDW )=2490.104 | | E(CDIH)=1422.269 E(NOE )=12469.157 E(PLAN)=270.316 | ------------------------------------------------------------------------------- NBONDS: found 14974 intra-atom interactions --------------- cycle= 90 ------ stepsize= 0.0001 ----------------------- | Etotal =15452.102 grad(E)=48.245 E(BOND)=593.081 E(VDW )=2267.946 | | E(CDIH)=1354.435 E(NOE )=10985.619 E(PLAN)=251.023 | ------------------------------------------------------------------------------- NBONDS: found 14880 intra-atom interactions NBONDS: found 14584 intra-atom interactions NBONDS: found 14813 intra-atom interactions NBONDS: found 14503 intra-atom interactions --------------- cycle= 100 ------ stepsize= 0.0009 ----------------------- | Etotal =45251.775 grad(E)=520.918 E(BOND)=27953.576 E(VDW )=2841.273 | | E(CDIH)=2421.742 E(NOE )=11809.286 E(PLAN)=225.898 | ------------------------------------------------------------------------------- NBONDS: found 14778 intra-atom interactions NBONDS: found 14526 intra-atom interactions NBONDS: found 14741 intra-atom interactions NBONDS: found 14609 intra-atom interactions NBONDS: found 14738 intra-atom interactions --------------- cycle= 110 ------ stepsize= 0.0000 ----------------------- | Etotal =13206.683 grad(E)=45.311 E(BOND)=454.720 E(VDW )=1711.052 | | E(CDIH)=1403.861 E(NOE )=9420.719 E(PLAN)=216.331 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= 0.0000 ----------------------- | Etotal =12588.298 grad(E)=25.218 E(BOND)=302.047 E(VDW )=1614.054 | | E(CDIH)=1309.579 E(NOE )=9150.720 E(PLAN)=211.898 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= 0.0000 ----------------------- | Etotal =12587.707 grad(E)=25.277 E(BOND)=302.151 E(VDW )=1613.889 | | E(CDIH)=1309.457 E(NOE )=9150.322 E(PLAN)=211.887 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= 0.0000 ----------------------- | Etotal =12587.701 grad(E)=25.278 E(BOND)=302.152 E(VDW )=1613.888 | | E(CDIH)=1309.456 E(NOE )=9150.318 E(PLAN)=211.887 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0000 ----------------------- | Etotal =12587.701 grad(E)=25.278 E(BOND)=302.152 E(VDW )=1613.888 | | E(CDIH)=1309.456 E(NOE )=9150.318 E(PLAN)=211.887 | ------------------------------------------------------------------------------- %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 14648 intra-atom interactions NBONDS: found 14573 intra-atom interactions --------------- cycle= 10 ------ stepsize= 0.0001 ----------------------- | Etotal =96179.026 grad(E)=351.716 E(BOND)=12211.325 E(ANGL)=64936.884 | | E(VDW )=3267.274 E(CDIH)=2652.474 E(NOE )=12727.031 E(PLAN)=384.039 | ------------------------------------------------------------------------------- NBONDS: found 14541 intra-atom interactions NBONDS: found 14525 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0001 ----------------------- | Etotal =66104.773 grad(E)=162.467 E(BOND)=4189.574 E(ANGL)=37573.270 | | E(VDW )=4132.077 E(CDIH)=3043.512 E(NOE )=16748.770 E(PLAN)=417.570 | ------------------------------------------------------------------------------- NBONDS: found 14467 intra-atom interactions --------------- cycle= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =55795.175 grad(E)=94.776 E(BOND)=2607.369 E(ANGL)=28751.138 | | E(VDW )=4257.034 E(CDIH)=3057.988 E(NOE )=16701.466 E(PLAN)=420.181 | ------------------------------------------------------------------------------- NBONDS: found 14359 intra-atom interactions NBONDS: found 14296 intra-atom interactions --------------- cycle= 40 ------ stepsize= 0.0001 ----------------------- | Etotal =49989.554 grad(E)=108.604 E(BOND)=2657.769 E(ANGL)=22441.145 | | E(VDW )=4250.414 E(CDIH)=3068.903 E(NOE )=17133.763 E(PLAN)=437.559 | ------------------------------------------------------------------------------- NBONDS: found 14240 intra-atom interactions --------------- cycle= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =45397.950 grad(E)=71.425 E(BOND)=1976.204 E(ANGL)=19702.214 | | E(VDW )=3957.571 E(CDIH)=3145.337 E(NOE )=16185.712 E(PLAN)=430.913 | ------------------------------------------------------------------------------- NBONDS: found 14152 intra-atom interactions --------------- cycle= 60 ------ stepsize= 0.0001 ----------------------- | Etotal =42829.941 grad(E)=68.024 E(BOND)=1886.272 E(ANGL)=17790.639 | | E(VDW )=3702.837 E(CDIH)=3366.780 E(NOE )=15646.455 E(PLAN)=436.957 | ------------------------------------------------------------------------------- NBONDS: found 14051 intra-atom interactions NBONDS: found 13964 intra-atom interactions --------------- cycle= 70 ------ stepsize= 0.0001 ----------------------- | Etotal =40072.731 grad(E)=61.447 E(BOND)=1875.018 E(ANGL)=15855.441 | | E(VDW )=3458.844 E(CDIH)=3483.859 E(NOE )=14962.223 E(PLAN)=437.345 | ------------------------------------------------------------------------------- NBONDS: found 13919 intra-atom interactions --------------- cycle= 80 ------ stepsize= 0.0001 ----------------------- | Etotal =38040.585 grad(E)=54.298 E(BOND)=1680.926 E(ANGL)=14608.888 | | E(VDW )=3271.061 E(CDIH)=3462.792 E(NOE )=14576.738 E(PLAN)=440.180 | ------------------------------------------------------------------------------- NBONDS: found 13857 intra-atom interactions NBONDS: found 13813 intra-atom interactions --------------- cycle= 90 ------ stepsize= 0.0001 ----------------------- | Etotal =36207.794 grad(E)=49.784 E(BOND)=1569.793 E(ANGL)=13819.192 | | E(VDW )=2988.974 E(CDIH)=3383.110 E(NOE )=14012.921 E(PLAN)=433.804 | ------------------------------------------------------------------------------- NBONDS: found 13772 intra-atom interactions NBONDS: found 13677 intra-atom interactions --------------- cycle= 100 ------ stepsize= 0.0001 ----------------------- | Etotal =34853.473 grad(E)=41.197 E(BOND)=1451.347 E(ANGL)=13129.367 | | E(VDW )=2719.824 E(CDIH)=3282.398 E(NOE )=13851.163 E(PLAN)=419.374 | ------------------------------------------------------------------------------- NBONDS: found 13626 intra-atom interactions --------------- cycle= 110 ------ stepsize= 0.0001 ----------------------- | Etotal =33896.481 grad(E)=32.416 E(BOND)=1309.399 E(ANGL)=12772.493 | | E(VDW )=2637.647 E(CDIH)=3209.279 E(NOE )=13561.651 E(PLAN)=406.011 | ------------------------------------------------------------------------------- NBONDS: found 13549 intra-atom interactions --------------- cycle= 120 ------ stepsize= 0.0001 ----------------------- | Etotal =33175.648 grad(E)=36.219 E(BOND)=1341.275 E(ANGL)=12321.241 | | E(VDW )=2645.868 E(CDIH)=3126.262 E(NOE )=13342.455 E(PLAN)=398.546 | ------------------------------------------------------------------------------- NBONDS: found 13502 intra-atom interactions NBONDS: found 13437 intra-atom interactions --------------- cycle= 130 ------ stepsize= 0.0001 ----------------------- | Etotal =31823.781 grad(E)=48.989 E(BOND)=1261.311 E(ANGL)=11625.963 | | E(VDW )=2482.922 E(CDIH)=2924.823 E(NOE )=13145.101 E(PLAN)=383.661 | ------------------------------------------------------------------------------- NBONDS: found 13309 intra-atom interactions --------------- cycle= 140 ------ stepsize= 0.0001 ----------------------- | Etotal =30239.738 grad(E)=46.508 E(BOND)=1331.446 E(ANGL)=10819.582 | | E(VDW )=2151.511 E(CDIH)=2805.192 E(NOE )=12778.883 E(PLAN)=353.124 | ------------------------------------------------------------------------------- NBONDS: found 13212 intra-atom interactions --------------- cycle= 150 ------ stepsize= 0.0001 ----------------------- | Etotal =29038.563 grad(E)=41.362 E(BOND)=1202.491 E(ANGL)=10264.203 | | E(VDW )=1938.808 E(CDIH)=2742.740 E(NOE )=12551.139 E(PLAN)=339.181 | ------------------------------------------------------------------------------- NBONDS: found 13155 intra-atom interactions --------------- cycle= 160 ------ stepsize= 0.0001 ----------------------- | Etotal =28210.063 grad(E)=34.762 E(BOND)=1148.787 E(ANGL)=9871.935 | | E(VDW )=1745.592 E(CDIH)=2699.428 E(NOE )=12412.207 E(PLAN)=332.114 | ------------------------------------------------------------------------------- --------------- cycle= 170 ------ stepsize= 0.0001 ----------------------- | Etotal =27449.412 grad(E)=36.177 E(BOND)=1138.197 E(ANGL)=9522.033 | | E(VDW )=1568.937 E(CDIH)=2700.086 E(NOE )=12200.001 E(PLAN)=320.157 | ------------------------------------------------------------------------------- NBONDS: found 13104 intra-atom interactions NBONDS: found 13055 intra-atom interactions --------------- cycle= 180 ------ stepsize= 0.0001 ----------------------- | Etotal =26613.842 grad(E)=42.889 E(BOND)=1180.162 E(ANGL)=9102.706 | | E(VDW )=1496.697 E(CDIH)=2722.477 E(NOE )=11800.120 E(PLAN)=311.680 | ------------------------------------------------------------------------------- --------------- cycle= 190 ------ stepsize= 0.0001 ----------------------- | Etotal =25884.883 grad(E)=34.950 E(BOND)=1033.808 E(ANGL)=9055.339 | | E(VDW )=1449.086 E(CDIH)=2636.498 E(NOE )=11394.572 E(PLAN)=315.580 | ------------------------------------------------------------------------------- NBONDS: found 12986 intra-atom interactions --------------- cycle= 200 ------ stepsize= 0.0001 ----------------------- | Etotal =25229.505 grad(E)=36.452 E(BOND)=1005.779 E(ANGL)=8869.485 | | E(VDW )=1343.810 E(CDIH)=2624.398 E(NOE )=11080.561 E(PLAN)=305.471 | ------------------------------------------------------------------------------- NBONDS: found 12926 intra-atom interactions --------------- cycle= 210 ------ stepsize= 0.0001 ----------------------- | Etotal =24670.559 grad(E)=28.112 E(BOND)=998.778 E(ANGL)=8723.371 | | E(VDW )=1367.981 E(CDIH)=2616.433 E(NOE )=10673.295 E(PLAN)=290.701 | ------------------------------------------------------------------------------- NBONDS: found 12849 intra-atom interactions --------------- cycle= 220 ------ stepsize= 0.0001 ----------------------- | Etotal =24258.228 grad(E)=22.779 E(BOND)=915.569 E(ANGL)=8646.225 | | E(VDW )=1381.687 E(CDIH)=2617.541 E(NOE )=10419.924 E(PLAN)=277.282 | ------------------------------------------------------------------------------- NBONDS: found 12843 intra-atom interactions NBONDS: found 12831 intra-atom interactions --------------- cycle= 230 ------ stepsize= 0.0001 ----------------------- | Etotal =23848.766 grad(E)=26.587 E(BOND)=878.980 E(ANGL)=8598.766 | | E(VDW )=1379.265 E(CDIH)=2613.713 E(NOE )=10111.856 E(PLAN)=266.186 | ------------------------------------------------------------------------------- --------------- cycle= 240 ------ stepsize= 0.0001 ----------------------- | Etotal =23395.724 grad(E)=26.407 E(BOND)=848.387 E(ANGL)=8416.975 | | E(VDW )=1339.286 E(CDIH)=2614.004 E(NOE )=9903.015 E(PLAN)=274.058 | ------------------------------------------------------------------------------- NBONDS: found 12823 intra-atom interactions --------------- cycle= 250 ------ stepsize= 0.0001 ----------------------- | Etotal =23014.066 grad(E)=24.293 E(BOND)=835.741 E(ANGL)=8305.966 | | E(VDW )=1357.334 E(CDIH)=2607.932 E(NOE )=9632.779 E(PLAN)=274.314 | ------------------------------------------------------------------------------- NBONDS: found 12765 intra-atom interactions --------------- cycle= 260 ------ stepsize= 0.0001 ----------------------- | Etotal =22652.225 grad(E)=21.954 E(BOND)=825.679 E(ANGL)=8178.016 | | E(VDW )=1346.303 E(CDIH)=2590.012 E(NOE )=9439.715 E(PLAN)=272.500 | ------------------------------------------------------------------------------- --------------- cycle= 270 ------ stepsize= 0.0001 ----------------------- | Etotal =22317.429 grad(E)=21.716 E(BOND)=831.924 E(ANGL)=8118.302 | | E(VDW )=1282.164 E(CDIH)=2553.824 E(NOE )=9264.427 E(PLAN)=266.788 | ------------------------------------------------------------------------------- NBONDS: found 12685 intra-atom interactions --------------- cycle= 280 ------ stepsize= 0.0001 ----------------------- | Etotal =21988.048 grad(E)=22.789 E(BOND)=810.735 E(ANGL)=8063.348 | | E(VDW )=1226.381 E(CDIH)=2512.095 E(NOE )=9112.248 E(PLAN)=263.240 | ------------------------------------------------------------------------------- NBONDS: found 12603 intra-atom interactions --------------- cycle= 290 ------ stepsize= 0.0001 ----------------------- | Etotal =21672.418 grad(E)=26.939 E(BOND)=803.577 E(ANGL)=8048.578 | | E(VDW )=1198.995 E(CDIH)=2455.273 E(NOE )=8892.904 E(PLAN)=273.091 | ------------------------------------------------------------------------------- NBONDS: found 12473 intra-atom interactions --------------- cycle= 300 ------ stepsize= 0.0001 ----------------------- | Etotal =21365.948 grad(E)=24.328 E(BOND)=807.416 E(ANGL)=8020.627 | | E(VDW )=1151.878 E(CDIH)=2413.084 E(NOE )=8688.176 E(PLAN)=284.768 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> ! Dynamics, slowly introducing dihedral and improper angles X-PLOR> X-PLOR> flags include dihe impr end X-PLOR> X-PLOR> evaluate ($nstep1=int($high_steps/8)) ! Dynamics runs 1, 2, 3 and 5 EVALUATE: symbol $NSTEP1 set to 750.000 (real) X-PLOR> evaluate ($nstep2=int($high_steps/2)) ! Dynamics run 4 EVALUATE: symbol $NSTEP2 set to 3000.00 (real) X-PLOR> X-PLOR> constraints inter (all) (all) weights * 0.1 dihe 0.05 impr 0.05 vdw 20 end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep1 time=$high_timestep iasvel=maxwell firstt=$init_t DYNAmics> tcoup=true tbath=$init_t nprint=100 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: velocities assigned at 3000.0000 K, SEED= 0.145943816E+10 ASSVEL: maxwell distribution CENMAS: Information about center of free masses position [A] : 0.00000 0.00001 0.00001 velocity [A/ps] : -0.33229 0.08728 -0.04863 ang. mom. [amu A/ps] : 73786.52985 110089.16424 139421.02315 kin. ener. [Kcal/mol] : 9.74053 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 0.00001 0.00001 velocity [A/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 12440 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=26897.896 E(kin)=6243.927 temperature=3094.128 | | Etotal =20653.969 grad(E)=69.186 E(BOND)=80.742 E(ANGL)=802.063 | | E(DIHE)=0.000 E(IMPR)=7233.260 E(VDW )=1151.878 E(CDIH)=2413.084 | | E(NOE )=8688.176 E(PLAN)=284.768 | ------------------------------------------------------------------------------- NBONDS: found 12437 intra-atom interactions NBONDS: found 12400 intra-atom interactions NBONDS: found 12330 intra-atom interactions NBONDS: found 12263 intra-atom interactions NBONDS: found 12196 intra-atom interactions NBONDS: found 12066 intra-atom interactions NBONDS: found 11955 intra-atom interactions NBONDS: found 11916 intra-atom interactions NBONDS: found 11869 intra-atom interactions NBONDS: found 11850 intra-atom interactions NBONDS: found 11776 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=25341.213 E(kin)=7015.755 temperature=3476.601 | | Etotal =18325.458 grad(E)=67.081 E(BOND)=2469.610 E(ANGL)=5044.698 | | E(DIHE)=0.000 E(IMPR)=3874.455 E(VDW )=496.401 E(CDIH)=1394.249 | | E(NOE )=4810.297 E(PLAN)=235.749 | ------------------------------------------------------------------------------- NBONDS: found 11702 intra-atom interactions NBONDS: found 11662 intra-atom interactions NBONDS: found 11584 intra-atom interactions NBONDS: found 11499 intra-atom interactions NBONDS: found 11396 intra-atom interactions NBONDS: found 11347 intra-atom interactions NBONDS: found 11288 intra-atom interactions NBONDS: found 11197 intra-atom interactions NBONDS: found 11129 intra-atom interactions NBONDS: found 11060 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=21905.148 E(kin)=6900.180 temperature=3419.329 | | Etotal =15004.968 grad(E)=64.992 E(BOND)=2166.660 E(ANGL)=4203.839 | | E(DIHE)=0.000 E(IMPR)=2962.730 E(VDW )=339.891 E(CDIH)=1195.268 | | E(NOE )=3903.137 E(PLAN)=233.443 | ------------------------------------------------------------------------------- NBONDS: found 11010 intra-atom interactions NBONDS: found 10960 intra-atom interactions NBONDS: found 10898 intra-atom interactions NBONDS: found 10806 intra-atom interactions NBONDS: found 10741 intra-atom interactions NBONDS: found 10680 intra-atom interactions NBONDS: found 10645 intra-atom interactions NBONDS: found 10596 intra-atom interactions NBONDS: found 10563 intra-atom interactions NBONDS: found 10532 intra-atom interactions NBONDS: found 10452 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=19245.591 E(kin)=6501.349 temperature=3221.692 | | Etotal =12744.241 grad(E)=61.648 E(BOND)=1979.835 E(ANGL)=3813.410 | | E(DIHE)=0.000 E(IMPR)=2461.409 E(VDW )=228.427 E(CDIH)=710.671 | | E(NOE )=3440.221 E(PLAN)=110.268 | ------------------------------------------------------------------------------- NBONDS: found 10429 intra-atom interactions NBONDS: found 10419 intra-atom interactions NBONDS: found 10436 intra-atom interactions NBONDS: found 10423 intra-atom interactions NBONDS: found 10459 intra-atom interactions NBONDS: found 10507 intra-atom interactions NBONDS: found 10512 intra-atom interactions NBONDS: found 10545 intra-atom interactions NBONDS: found 10514 intra-atom interactions NBONDS: found 10526 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=17802.254 E(kin)=6228.835 temperature=3086.649 | | Etotal =11573.419 grad(E)=57.712 E(BOND)=1837.852 E(ANGL)=3354.911 | | E(DIHE)=0.000 E(IMPR)=2266.963 E(VDW )=196.095 E(CDIH)=686.979 | | E(NOE )=3123.937 E(PLAN)=106.681 | ------------------------------------------------------------------------------- NBONDS: found 10571 intra-atom interactions NBONDS: found 10576 intra-atom interactions NBONDS: found 10588 intra-atom interactions NBONDS: found 10592 intra-atom interactions NBONDS: found 10594 intra-atom interactions NBONDS: found 10596 intra-atom interactions NBONDS: found 10552 intra-atom interactions NBONDS: found 10538 intra-atom interactions NBONDS: found 10493 intra-atom interactions NBONDS: found 10511 intra-atom interactions NBONDS: found 10527 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=17266.160 E(kin)=6036.964 temperature=2991.569 | | Etotal =11229.196 grad(E)=61.155 E(BOND)=2039.012 E(ANGL)=3263.963 | | E(DIHE)=0.000 E(IMPR)=2060.277 E(VDW )=86.591 E(CDIH)=429.367 | | E(NOE )=3239.283 E(PLAN)=110.704 | ------------------------------------------------------------------------------- NBONDS: found 10525 intra-atom interactions NBONDS: found 10520 intra-atom interactions NBONDS: found 10471 intra-atom interactions NBONDS: found 10494 intra-atom interactions NBONDS: found 10512 intra-atom interactions NBONDS: found 10530 intra-atom interactions NBONDS: found 10523 intra-atom interactions NBONDS: found 10509 intra-atom interactions NBONDS: found 10503 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=17306.757 E(kin)=5894.871 temperature=2921.156 | | Etotal =11411.886 grad(E)=63.129 E(BOND)=1911.949 E(ANGL)=3253.770 | | E(DIHE)=0.000 E(IMPR)=2020.433 E(VDW )=154.620 E(CDIH)=410.240 | | E(NOE )=3436.826 E(PLAN)=224.048 | ------------------------------------------------------------------------------- NBONDS: found 10532 intra-atom interactions NBONDS: found 10565 intra-atom interactions NBONDS: found 10541 intra-atom interactions NBONDS: found 10544 intra-atom interactions NBONDS: found 10533 intra-atom interactions NBONDS: found 10521 intra-atom interactions NBONDS: found 10572 intra-atom interactions NBONDS: found 10558 intra-atom interactions NBONDS: found 10524 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=16935.499 E(kin)=6191.246 temperature=3068.023 | | Etotal =10744.252 grad(E)=62.906 E(BOND)=1749.167 E(ANGL)=3113.597 | | E(DIHE)=0.000 E(IMPR)=2029.821 E(VDW )=119.229 E(CDIH)=336.586 | | E(NOE )=3246.686 E(PLAN)=149.167 | ------------------------------------------------------------------------------- NBONDS: found 10476 intra-atom interactions NBONDS: found 10434 intra-atom interactions NBONDS: found 10366 intra-atom interactions NBONDS: found 10280 intra-atom interactions NBONDS: found 10258 intra-atom interactions CENMAS: Information about center of free masses position [A] : 0.00000 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 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] : 0.00000 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 0.00001 0.00001 velocity [A/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 10219 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=23673.990 E(kin)=6100.787 temperature=3023.196 | | Etotal =17573.204 grad(E)=114.419 E(BOND)=3999.712 E(ANGL)=6303.358 | | E(DIHE)=0.000 E(IMPR)=3656.366 E(VDW )=100.057 E(CDIH)=322.773 | | E(NOE )=3027.966 E(PLAN)=162.972 | ------------------------------------------------------------------------------- NBONDS: found 10230 intra-atom interactions NBONDS: found 10165 intra-atom interactions NBONDS: found 10167 intra-atom interactions NBONDS: found 10175 intra-atom interactions NBONDS: found 10147 intra-atom interactions NBONDS: found 10105 intra-atom interactions NBONDS: found 10052 intra-atom interactions NBONDS: found 10039 intra-atom interactions NBONDS: found 9982 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=19037.946 E(kin)=6686.939 temperature=3313.659 | | Etotal =12351.007 grad(E)=84.888 E(BOND)=2036.759 E(ANGL)=3542.544 | | E(DIHE)=0.000 E(IMPR)=2641.922 E(VDW )=38.967 E(CDIH)=526.808 | | E(NOE )=3341.553 E(PLAN)=222.453 | ------------------------------------------------------------------------------- NBONDS: found 9918 intra-atom interactions NBONDS: found 9924 intra-atom interactions NBONDS: found 9874 intra-atom interactions NBONDS: found 9853 intra-atom interactions NBONDS: found 9801 intra-atom interactions NBONDS: found 9786 intra-atom interactions NBONDS: found 9758 intra-atom interactions NBONDS: found 9746 intra-atom interactions NBONDS: found 9748 intra-atom interactions NBONDS: found 9737 intra-atom interactions NBONDS: found 9733 intra-atom interactions NBONDS: found 9765 intra-atom interactions NBONDS: found 9778 intra-atom interactions NBONDS: found 9821 intra-atom interactions NBONDS: found 9822 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=17019.344 E(kin)=6555.203 temperature=3248.378 | | Etotal =10464.141 grad(E)=81.484 E(BOND)=1904.561 E(ANGL)=3382.708 | | E(DIHE)=0.000 E(IMPR)=2268.998 E(VDW )=49.914 E(CDIH)=487.314 | | E(NOE )=2190.291 E(PLAN)=180.356 | ------------------------------------------------------------------------------- NBONDS: found 9790 intra-atom interactions NBONDS: found 9759 intra-atom interactions NBONDS: found 9769 intra-atom interactions NBONDS: found 9792 intra-atom interactions NBONDS: found 9783 intra-atom interactions NBONDS: found 9837 intra-atom interactions NBONDS: found 9815 intra-atom interactions NBONDS: found 9837 intra-atom interactions NBONDS: found 9856 intra-atom interactions NBONDS: found 9881 intra-atom interactions NBONDS: found 9859 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=16441.653 E(kin)=5842.260 temperature=2895.085 | | Etotal =10599.393 grad(E)=85.108 E(BOND)=2070.054 E(ANGL)=3252.423 | | E(DIHE)=0.000 E(IMPR)=2478.618 E(VDW )=45.758 E(CDIH)=509.229 | | E(NOE )=2077.061 E(PLAN)=166.249 | ------------------------------------------------------------------------------- NBONDS: found 9844 intra-atom interactions NBONDS: found 9904 intra-atom interactions NBONDS: found 9937 intra-atom interactions NBONDS: found 10005 intra-atom interactions NBONDS: found 10040 intra-atom interactions NBONDS: found 10102 intra-atom interactions NBONDS: found 10103 intra-atom interactions NBONDS: found 10144 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=16417.610 E(kin)=5938.903 temperature=2942.976 | | Etotal =10478.708 grad(E)=86.186 E(BOND)=2079.439 E(ANGL)=3360.256 | | E(DIHE)=0.000 E(IMPR)=2298.672 E(VDW )=103.140 E(CDIH)=448.566 | | E(NOE )=2055.191 E(PLAN)=133.443 | ------------------------------------------------------------------------------- NBONDS: found 10146 intra-atom interactions NBONDS: found 10195 intra-atom interactions NBONDS: found 10152 intra-atom interactions NBONDS: found 10177 intra-atom interactions NBONDS: found 10149 intra-atom interactions NBONDS: found 10192 intra-atom interactions NBONDS: found 10157 intra-atom interactions NBONDS: found 10122 intra-atom interactions NBONDS: found 10129 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=16292.994 E(kin)=6120.874 temperature=3033.150 | | Etotal =10172.120 grad(E)=84.592 E(BOND)=1793.931 E(ANGL)=3311.013 | | E(DIHE)=0.000 E(IMPR)=2265.405 E(VDW )=83.533 E(CDIH)=479.991 | | E(NOE )=2036.524 E(PLAN)=201.722 | ------------------------------------------------------------------------------- NBONDS: found 10124 intra-atom interactions NBONDS: found 10179 intra-atom interactions NBONDS: found 10172 intra-atom interactions NBONDS: found 10186 intra-atom interactions NBONDS: found 10208 intra-atom interactions NBONDS: found 10193 intra-atom interactions NBONDS: found 10193 intra-atom interactions NBONDS: found 10206 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=16203.614 E(kin)=6199.747 temperature=3072.235 | | Etotal =10003.867 grad(E)=83.153 E(BOND)=1958.617 E(ANGL)=3000.158 | | E(DIHE)=0.000 E(IMPR)=2233.060 E(VDW )=116.131 E(CDIH)=468.760 | | E(NOE )=2062.270 E(PLAN)=164.871 | ------------------------------------------------------------------------------- NBONDS: found 10172 intra-atom interactions NBONDS: found 10152 intra-atom interactions NBONDS: found 10134 intra-atom interactions NBONDS: found 10133 intra-atom interactions NBONDS: found 10117 intra-atom interactions NBONDS: found 10072 intra-atom interactions NBONDS: found 10103 intra-atom interactions NBONDS: found 10089 intra-atom interactions NBONDS: found 10114 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=16424.248 E(kin)=6223.749 temperature=3084.129 | | Etotal =10200.499 grad(E)=83.950 E(BOND)=1873.470 E(ANGL)=3049.147 | | E(DIHE)=0.000 E(IMPR)=2475.228 E(VDW )=112.796 E(CDIH)=455.088 | | E(NOE )=2086.685 E(PLAN)=148.084 | ------------------------------------------------------------------------------- NBONDS: found 10092 intra-atom interactions NBONDS: found 10130 intra-atom interactions NBONDS: found 10087 intra-atom interactions NBONDS: found 10106 intra-atom interactions CENMAS: Information about center of free masses position [A] : 0.00000 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 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] : 0.00000 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based 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 10091 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=18861.764 E(kin)=6240.578 temperature=3092.469 | | Etotal =12621.186 grad(E)=96.058 E(BOND)=2025.463 E(ANGL)=3097.222 | | E(DIHE)=0.000 E(IMPR)=4649.261 E(VDW )=270.459 E(CDIH)=429.292 | | E(NOE )=2002.051 E(PLAN)=147.438 | ------------------------------------------------------------------------------- NBONDS: found 10067 intra-atom interactions NBONDS: found 10087 intra-atom interactions NBONDS: found 10102 intra-atom interactions NBONDS: found 10158 intra-atom interactions NBONDS: found 10195 intra-atom interactions NBONDS: found 10222 intra-atom interactions NBONDS: found 10264 intra-atom interactions NBONDS: found 10313 intra-atom interactions NBONDS: found 10350 intra-atom interactions NBONDS: found 10474 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=17734.390 E(kin)=6527.735 temperature=3234.767 | | Etotal =11206.655 grad(E)=92.570 E(BOND)=2171.066 E(ANGL)=3616.425 | | E(DIHE)=0.000 E(IMPR)=2373.151 E(VDW )=297.433 E(CDIH)=447.680 | | E(NOE )=2104.171 E(PLAN)=196.729 | ------------------------------------------------------------------------------- NBONDS: found 10509 intra-atom interactions NBONDS: found 10538 intra-atom interactions NBONDS: found 10542 intra-atom interactions NBONDS: found 10550 intra-atom interactions NBONDS: found 10609 intra-atom interactions NBONDS: found 10636 intra-atom interactions NBONDS: found 10623 intra-atom interactions NBONDS: found 10628 intra-atom interactions NBONDS: found 10661 intra-atom interactions NBONDS: found 10691 intra-atom interactions NBONDS: found 10689 intra-atom interactions NBONDS: found 10688 intra-atom interactions NBONDS: found 10676 intra-atom interactions NBONDS: found 10704 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=16063.008 E(kin)=6281.319 temperature=3112.658 | | Etotal =9781.689 grad(E)=90.915 E(BOND)=2028.189 E(ANGL)=3311.466 | | E(DIHE)=0.000 E(IMPR)=1611.899 E(VDW )=337.603 E(CDIH)=352.642 | | E(NOE )=1936.321 E(PLAN)=203.570 | ------------------------------------------------------------------------------- NBONDS: found 10733 intra-atom interactions NBONDS: found 10760 intra-atom interactions NBONDS: found 10774 intra-atom interactions NBONDS: found 10811 intra-atom interactions NBONDS: found 10852 intra-atom interactions NBONDS: found 10897 intra-atom interactions NBONDS: found 10930 intra-atom interactions NBONDS: found 10981 intra-atom interactions NBONDS: found 10977 intra-atom interactions NBONDS: found 10979 intra-atom interactions NBONDS: found 10972 intra-atom interactions NBONDS: found 10967 intra-atom interactions NBONDS: found 10982 intra-atom interactions NBONDS: found 10918 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=15199.393 E(kin)=6317.027 temperature=3130.352 | | Etotal =8882.366 grad(E)=86.906 E(BOND)=2085.227 E(ANGL)=2698.157 | | E(DIHE)=0.000 E(IMPR)=1332.972 E(VDW )=345.243 E(CDIH)=298.744 | | E(NOE )=1978.003 E(PLAN)=144.021 | ------------------------------------------------------------------------------- NBONDS: found 10923 intra-atom interactions NBONDS: found 10868 intra-atom interactions NBONDS: found 10831 intra-atom interactions NBONDS: found 10816 intra-atom interactions NBONDS: found 10778 intra-atom interactions NBONDS: found 10771 intra-atom interactions NBONDS: found 10789 intra-atom interactions NBONDS: found 10825 intra-atom interactions NBONDS: found 10874 intra-atom interactions NBONDS: found 10927 intra-atom interactions NBONDS: found 10981 intra-atom interactions NBONDS: found 10970 intra-atom interactions NBONDS: found 11006 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=15026.548 E(kin)=6035.892 temperature=2991.038 | | Etotal =8990.656 grad(E)=88.904 E(BOND)=2038.796 E(ANGL)=2764.342 | | E(DIHE)=0.000 E(IMPR)=1390.674 E(VDW )=351.899 E(CDIH)=300.757 | | E(NOE )=1959.037 E(PLAN)=185.151 | ------------------------------------------------------------------------------- NBONDS: found 11050 intra-atom interactions NBONDS: found 11047 intra-atom interactions NBONDS: found 11101 intra-atom interactions NBONDS: found 11060 intra-atom interactions NBONDS: found 11068 intra-atom interactions NBONDS: found 11054 intra-atom interactions NBONDS: found 11067 intra-atom interactions NBONDS: found 11078 intra-atom interactions NBONDS: found 11026 intra-atom interactions NBONDS: found 11000 intra-atom interactions NBONDS: found 11029 intra-atom interactions NBONDS: found 10982 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=14808.597 E(kin)=6049.357 temperature=2997.711 | | Etotal =8759.239 grad(E)=89.958 E(BOND)=1866.153 E(ANGL)=2930.110 | | E(DIHE)=0.000 E(IMPR)=1053.395 E(VDW )=348.373 E(CDIH)=327.049 | | E(NOE )=2107.136 E(PLAN)=127.023 | ------------------------------------------------------------------------------- NBONDS: found 10989 intra-atom interactions NBONDS: found 11015 intra-atom interactions NBONDS: found 11064 intra-atom interactions NBONDS: found 11095 intra-atom interactions NBONDS: found 11086 intra-atom interactions NBONDS: found 11128 intra-atom interactions NBONDS: found 11191 intra-atom interactions NBONDS: found 11175 intra-atom interactions NBONDS: found 11152 intra-atom interactions NBONDS: found 11196 intra-atom interactions NBONDS: found 11225 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=14580.054 E(kin)=6412.797 temperature=3177.810 | | Etotal =8167.257 grad(E)=85.406 E(BOND)=1918.112 E(ANGL)=2495.189 | | E(DIHE)=0.000 E(IMPR)=878.063 E(VDW )=362.843 E(CDIH)=281.080 | | E(NOE )=2056.092 E(PLAN)=175.878 | ------------------------------------------------------------------------------- NBONDS: found 11277 intra-atom interactions NBONDS: found 11294 intra-atom interactions NBONDS: found 11317 intra-atom interactions NBONDS: found 11307 intra-atom interactions NBONDS: found 11331 intra-atom interactions NBONDS: found 11334 intra-atom interactions NBONDS: found 11335 intra-atom interactions NBONDS: found 11323 intra-atom interactions NBONDS: found 11360 intra-atom interactions NBONDS: found 11400 intra-atom interactions NBONDS: found 11401 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=14289.830 E(kin)=6117.722 temperature=3031.588 | | Etotal =8172.107 grad(E)=87.691 E(BOND)=1814.624 E(ANGL)=2661.362 | | E(DIHE)=0.000 E(IMPR)=761.705 E(VDW )=387.006 E(CDIH)=349.078 | | E(NOE )=1975.373 E(PLAN)=222.960 | ------------------------------------------------------------------------------- NBONDS: found 11425 intra-atom interactions NBONDS: found 11459 intra-atom interactions NBONDS: found 11511 intra-atom interactions NBONDS: found 11550 intra-atom interactions NBONDS: found 11561 intra-atom interactions CENMAS: Information about center of free masses position [A] : 0.00000 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 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] : 0.00000 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 10256 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=19379.467 E(kin)=6124.851 temperature=3035.121 | | Etotal =13254.616 grad(E)=169.977 E(BOND)=3904.297 E(ANGL)=5151.479 | | E(DIHE)=0.000 E(IMPR)=1742.277 E(VDW )=64.976 E(CDIH)=234.492 | | E(NOE )=1998.963 E(PLAN)=158.131 | ------------------------------------------------------------------------------- NBONDS: found 10279 intra-atom interactions NBONDS: found 10297 intra-atom interactions NBONDS: found 10323 intra-atom interactions NBONDS: found 10288 intra-atom interactions NBONDS: found 10285 intra-atom interactions NBONDS: found 10328 intra-atom interactions NBONDS: found 10395 intra-atom interactions NBONDS: found 10380 intra-atom interactions NBONDS: found 10403 intra-atom interactions NBONDS: found 10361 intra-atom interactions NBONDS: found 10374 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=15669.653 E(kin)=6352.101 temperature=3147.733 | | Etotal =9317.552 grad(E)=131.790 E(BOND)=2106.854 E(ANGL)=3490.120 | | E(DIHE)=0.000 E(IMPR)=955.551 E(VDW )=69.801 E(CDIH)=362.597 | | E(NOE )=2199.678 E(PLAN)=132.950 | ------------------------------------------------------------------------------- NBONDS: found 10394 intra-atom interactions NBONDS: found 10414 intra-atom interactions NBONDS: found 10463 intra-atom interactions NBONDS: found 10431 intra-atom interactions NBONDS: found 10491 intra-atom interactions NBONDS: found 10591 intra-atom interactions NBONDS: found 10582 intra-atom interactions NBONDS: found 10605 intra-atom interactions NBONDS: found 10639 intra-atom interactions NBONDS: found 10637 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=15080.221 E(kin)=5924.867 temperature=2936.020 | | Etotal =9155.354 grad(E)=131.242 E(BOND)=2203.169 E(ANGL)=3234.404 | | E(DIHE)=0.000 E(IMPR)=1050.382 E(VDW )=78.951 E(CDIH)=319.827 | | E(NOE )=2135.298 E(PLAN)=133.323 | ------------------------------------------------------------------------------- NBONDS: found 10637 intra-atom interactions NBONDS: found 10632 intra-atom interactions NBONDS: found 10709 intra-atom interactions NBONDS: found 10694 intra-atom interactions NBONDS: found 10737 intra-atom interactions NBONDS: found 10744 intra-atom interactions NBONDS: found 10729 intra-atom interactions NBONDS: found 10689 intra-atom interactions NBONDS: found 10678 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=15055.537 E(kin)=6002.058 temperature=2974.272 | | Etotal =9053.479 grad(E)=129.824 E(BOND)=2031.414 E(ANGL)=3384.481 | | E(DIHE)=0.000 E(IMPR)=1006.478 E(VDW )=74.334 E(CDIH)=273.047 | | E(NOE )=2147.369 E(PLAN)=136.356 | ------------------------------------------------------------------------------- NBONDS: found 10677 intra-atom interactions NBONDS: found 10662 intra-atom interactions NBONDS: found 10665 intra-atom interactions NBONDS: found 10648 intra-atom interactions NBONDS: found 10671 intra-atom interactions NBONDS: found 10640 intra-atom interactions NBONDS: found 10685 intra-atom interactions NBONDS: found 10684 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=15145.899 E(kin)=5858.867 temperature=2903.314 | | Etotal =9287.032 grad(E)=132.324 E(BOND)=2137.177 E(ANGL)=3477.687 | | E(DIHE)=0.000 E(IMPR)=863.973 E(VDW )=74.475 E(CDIH)=301.837 | | E(NOE )=2315.203 E(PLAN)=116.680 | ------------------------------------------------------------------------------- NBONDS: found 10678 intra-atom interactions NBONDS: found 10665 intra-atom interactions NBONDS: found 10721 intra-atom interactions NBONDS: found 10737 intra-atom interactions NBONDS: found 10750 intra-atom interactions NBONDS: found 10784 intra-atom interactions NBONDS: found 10756 intra-atom interactions NBONDS: found 10712 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=15295.870 E(kin)=6033.122 temperature=2989.665 | | Etotal =9262.749 grad(E)=131.885 E(BOND)=2379.345 E(ANGL)=2947.031 | | E(DIHE)=0.000 E(IMPR)=1072.883 E(VDW )=75.027 E(CDIH)=392.565 | | E(NOE )=2276.043 E(PLAN)=119.854 | ------------------------------------------------------------------------------- NBONDS: found 10694 intra-atom interactions NBONDS: found 10766 intra-atom interactions NBONDS: found 10723 intra-atom interactions NBONDS: found 10709 intra-atom interactions NBONDS: found 10696 intra-atom interactions NBONDS: found 10612 intra-atom interactions NBONDS: found 10578 intra-atom interactions NBONDS: found 10560 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=15151.940 E(kin)=6006.471 temperature=2976.459 | | Etotal =9145.469 grad(E)=130.711 E(BOND)=2043.486 E(ANGL)=3325.342 | | E(DIHE)=0.000 E(IMPR)=979.195 E(VDW )=73.962 E(CDIH)=316.431 | | E(NOE )=2286.516 E(PLAN)=120.537 | ------------------------------------------------------------------------------- NBONDS: found 10557 intra-atom interactions NBONDS: found 10503 intra-atom interactions NBONDS: found 10404 intra-atom interactions NBONDS: found 10370 intra-atom interactions NBONDS: found 10343 intra-atom interactions NBONDS: found 10347 intra-atom interactions NBONDS: found 10322 intra-atom interactions NBONDS: found 10308 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=15206.264 E(kin)=6105.620 temperature=3025.591 | | Etotal =9100.645 grad(E)=130.009 E(BOND)=2055.491 E(ANGL)=3332.121 | | E(DIHE)=0.000 E(IMPR)=784.010 E(VDW )=72.602 E(CDIH)=260.073 | | E(NOE )=2456.529 E(PLAN)=139.818 | ------------------------------------------------------------------------------- NBONDS: found 10230 intra-atom interactions NBONDS: found 10165 intra-atom interactions NBONDS: found 10200 intra-atom interactions NBONDS: found 10181 intra-atom interactions NBONDS: found 10198 intra-atom interactions NBONDS: found 10104 intra-atom interactions NBONDS: found 10095 intra-atom interactions NBONDS: found 10153 intra-atom interactions --------------- step= 800 at 1.60000 ps -------------------------------- | E(kin)+E(total)=15197.515 E(kin)=6111.730 temperature=3028.619 | | Etotal =9085.785 grad(E)=129.971 E(BOND)=1994.719 E(ANGL)=3260.900 | | E(DIHE)=0.000 E(IMPR)=908.103 E(VDW )=72.552 E(CDIH)=266.037 | | E(NOE )=2482.893 E(PLAN)=100.580 | ------------------------------------------------------------------------------- NBONDS: found 10157 intra-atom interactions NBONDS: found 10231 intra-atom interactions NBONDS: found 10225 intra-atom interactions NBONDS: found 10178 intra-atom interactions NBONDS: found 10184 intra-atom interactions NBONDS: found 10133 intra-atom interactions NBONDS: found 10136 intra-atom interactions NBONDS: found 10140 intra-atom interactions --------------- step= 900 at 1.80000 ps -------------------------------- | E(kin)+E(total)=15240.775 E(kin)=5972.600 temperature=2959.674 | | Etotal =9268.174 grad(E)=132.049 E(BOND)=2089.672 E(ANGL)=3121.944 | | E(DIHE)=0.000 E(IMPR)=1031.175 E(VDW )=73.256 E(CDIH)=368.538 | | E(NOE )=2448.739 E(PLAN)=134.850 | ------------------------------------------------------------------------------- NBONDS: found 10122 intra-atom interactions NBONDS: found 10179 intra-atom interactions NBONDS: found 10148 intra-atom interactions NBONDS: found 10132 intra-atom interactions NBONDS: found 10099 intra-atom interactions NBONDS: found 10071 intra-atom interactions NBONDS: found 10011 intra-atom interactions --------------- step= 1000 at 2.00000 ps -------------------------------- | E(kin)+E(total)=15284.805 E(kin)=6299.877 temperature=3121.854 | | Etotal =8984.927 grad(E)=126.603 E(BOND)=1993.633 E(ANGL)=3075.258 | | E(DIHE)=0.000 E(IMPR)=1038.705 E(VDW )=67.231 E(CDIH)=304.913 | | E(NOE )=2371.898 E(PLAN)=133.290 | ------------------------------------------------------------------------------- NBONDS: found 10011 intra-atom interactions NBONDS: found 9970 intra-atom interactions NBONDS: found 10010 intra-atom interactions NBONDS: found 10007 intra-atom interactions NBONDS: found 10008 intra-atom interactions NBONDS: found 10020 intra-atom interactions NBONDS: found 10007 intra-atom interactions NBONDS: found 10070 intra-atom interactions --------------- step= 1100 at 2.20000 ps -------------------------------- | E(kin)+E(total)=15181.837 E(kin)=5847.162 temperature=2897.514 | | Etotal =9334.675 grad(E)=135.913 E(BOND)=2232.479 E(ANGL)=3199.442 | | E(DIHE)=0.000 E(IMPR)=974.835 E(VDW )=64.273 E(CDIH)=316.484 | | E(NOE )=2429.588 E(PLAN)=117.574 | ------------------------------------------------------------------------------- NBONDS: found 10065 intra-atom interactions NBONDS: found 9952 intra-atom interactions NBONDS: found 9951 intra-atom interactions NBONDS: found 9927 intra-atom interactions NBONDS: found 9999 intra-atom interactions NBONDS: found 10003 intra-atom interactions NBONDS: found 10006 intra-atom interactions --------------- step= 1200 at 2.40000 ps -------------------------------- | E(kin)+E(total)=15276.764 E(kin)=6140.753 temperature=3043.001 | | Etotal =9136.012 grad(E)=129.066 E(BOND)=2021.453 E(ANGL)=3330.872 | | E(DIHE)=0.000 E(IMPR)=965.565 E(VDW )=67.426 E(CDIH)=278.725 | | E(NOE )=2326.055 E(PLAN)=145.916 | ------------------------------------------------------------------------------- NBONDS: found 10074 intra-atom interactions NBONDS: found 10149 intra-atom interactions NBONDS: found 10194 intra-atom interactions NBONDS: found 10233 intra-atom interactions NBONDS: found 10263 intra-atom interactions NBONDS: found 10286 intra-atom interactions NBONDS: found 10290 intra-atom interactions --------------- step= 1300 at 2.60000 ps -------------------------------- | E(kin)+E(total)=15144.400 E(kin)=6085.017 temperature=3015.382 | | Etotal =9059.383 grad(E)=129.935 E(BOND)=2130.951 E(ANGL)=3222.683 | | E(DIHE)=0.000 E(IMPR)=1012.455 E(VDW )=68.758 E(CDIH)=356.014 | | E(NOE )=2129.779 E(PLAN)=138.744 | ------------------------------------------------------------------------------- NBONDS: found 10296 intra-atom interactions NBONDS: found 10361 intra-atom interactions NBONDS: found 10444 intra-atom interactions NBONDS: found 10455 intra-atom interactions NBONDS: found 10519 intra-atom interactions NBONDS: found 10555 intra-atom interactions NBONDS: found 10632 intra-atom interactions --------------- step= 1400 at 2.80000 ps -------------------------------- | E(kin)+E(total)=15259.565 E(kin)=6077.912 temperature=3011.860 | | Etotal =9181.654 grad(E)=129.566 E(BOND)=2233.338 E(ANGL)=3148.526 | | E(DIHE)=0.000 E(IMPR)=1085.018 E(VDW )=71.377 E(CDIH)=275.166 | | E(NOE )=2202.199 E(PLAN)=166.030 | ------------------------------------------------------------------------------- NBONDS: found 10641 intra-atom interactions NBONDS: found 10690 intra-atom interactions NBONDS: found 10699 intra-atom interactions NBONDS: found 10672 intra-atom interactions NBONDS: found 10685 intra-atom interactions NBONDS: found 10634 intra-atom interactions NBONDS: found 10698 intra-atom interactions --------------- step= 1500 at 3.00000 ps -------------------------------- | E(kin)+E(total)=15167.235 E(kin)=6034.059 temperature=2990.130 | | Etotal =9133.176 grad(E)=130.907 E(BOND)=2080.749 E(ANGL)=3357.139 | | E(DIHE)=0.000 E(IMPR)=1064.294 E(VDW )=73.959 E(CDIH)=232.310 | | E(NOE )=2152.957 E(PLAN)=171.768 | ------------------------------------------------------------------------------- NBONDS: found 10712 intra-atom interactions NBONDS: found 10733 intra-atom interactions NBONDS: found 10739 intra-atom interactions NBONDS: found 10687 intra-atom interactions NBONDS: found 10743 intra-atom interactions NBONDS: found 10757 intra-atom interactions NBONDS: found 10909 intra-atom interactions --------------- step= 1600 at 3.20000 ps -------------------------------- | E(kin)+E(total)=15170.260 E(kin)=6013.133 temperature=2979.760 | | Etotal =9157.127 grad(E)=133.327 E(BOND)=2180.425 E(ANGL)=3308.284 | | E(DIHE)=0.000 E(IMPR)=1017.334 E(VDW )=73.296 E(CDIH)=232.604 | | E(NOE )=2180.721 E(PLAN)=164.462 | ------------------------------------------------------------------------------- NBONDS: found 10990 intra-atom interactions NBONDS: found 10950 intra-atom interactions NBONDS: found 11022 intra-atom interactions NBONDS: found 11072 intra-atom interactions NBONDS: found 11080 intra-atom interactions NBONDS: found 11109 intra-atom interactions --------------- step= 1700 at 3.40000 ps -------------------------------- | E(kin)+E(total)=15286.221 E(kin)=6187.799 temperature=3066.314 | | Etotal =9098.421 grad(E)=131.237 E(BOND)=2003.403 E(ANGL)=3329.358 | | E(DIHE)=0.000 E(IMPR)=1036.046 E(VDW )=81.623 E(CDIH)=233.431 | | E(NOE )=2260.420 E(PLAN)=154.140 | ------------------------------------------------------------------------------- NBONDS: found 11114 intra-atom interactions NBONDS: found 11148 intra-atom interactions NBONDS: found 11137 intra-atom interactions NBONDS: found 11177 intra-atom interactions NBONDS: found 11241 intra-atom interactions NBONDS: found 11222 intra-atom interactions NBONDS: found 11178 intra-atom interactions --------------- step= 1800 at 3.60000 ps -------------------------------- | E(kin)+E(total)=15231.955 E(kin)=6106.283 temperature=3025.920 | | Etotal =9125.672 grad(E)=132.778 E(BOND)=2088.142 E(ANGL)=3409.754 | | E(DIHE)=0.000 E(IMPR)=1019.035 E(VDW )=82.468 E(CDIH)=250.154 | | E(NOE )=2140.672 E(PLAN)=135.447 | ------------------------------------------------------------------------------- NBONDS: found 11128 intra-atom interactions NBONDS: found 11101 intra-atom interactions NBONDS: found 11116 intra-atom interactions NBONDS: found 11113 intra-atom interactions NBONDS: found 11065 intra-atom interactions NBONDS: found 11045 intra-atom interactions NBONDS: found 11001 intra-atom interactions --------------- step= 1900 at 3.80000 ps -------------------------------- | E(kin)+E(total)=15075.743 E(kin)=5921.218 temperature=2934.212 | | Etotal =9154.525 grad(E)=132.612 E(BOND)=2105.259 E(ANGL)=3287.983 | | E(DIHE)=0.000 E(IMPR)=1139.061 E(VDW )=78.272 E(CDIH)=228.054 | | E(NOE )=2186.062 E(PLAN)=129.833 | ------------------------------------------------------------------------------- NBONDS: found 10954 intra-atom interactions NBONDS: found 10945 intra-atom interactions NBONDS: found 10944 intra-atom interactions NBONDS: found 10910 intra-atom interactions NBONDS: found 10896 intra-atom interactions NBONDS: found 10903 intra-atom interactions NBONDS: found 10878 intra-atom interactions NBONDS: found 10882 intra-atom interactions --------------- step= 2000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=14954.098 E(kin)=5959.940 temperature=2953.401 | | Etotal =8994.158 grad(E)=129.104 E(BOND)=2181.884 E(ANGL)=3302.459 | | E(DIHE)=0.000 E(IMPR)=959.087 E(VDW )=79.375 E(CDIH)=303.672 | | E(NOE )=2021.746 E(PLAN)=145.936 | ------------------------------------------------------------------------------- NBONDS: found 10945 intra-atom interactions NBONDS: found 10994 intra-atom interactions NBONDS: found 11015 intra-atom interactions NBONDS: found 11050 intra-atom interactions NBONDS: found 11162 intra-atom interactions NBONDS: found 11249 intra-atom interactions NBONDS: found 11242 intra-atom interactions --------------- step= 2100 at 4.20000 ps -------------------------------- | E(kin)+E(total)=15138.165 E(kin)=5744.503 temperature=2846.642 | | Etotal =9393.662 grad(E)=134.144 E(BOND)=2161.578 E(ANGL)=3369.384 | | E(DIHE)=0.000 E(IMPR)=1125.479 E(VDW )=86.262 E(CDIH)=383.026 | | E(NOE )=2151.317 E(PLAN)=116.617 | ------------------------------------------------------------------------------- NBONDS: found 11272 intra-atom interactions NBONDS: found 11272 intra-atom interactions NBONDS: found 11211 intra-atom interactions NBONDS: found 11154 intra-atom interactions NBONDS: found 11068 intra-atom interactions NBONDS: found 11075 intra-atom interactions NBONDS: found 11018 intra-atom interactions --------------- step= 2200 at 4.40000 ps -------------------------------- | E(kin)+E(total)=15310.588 E(kin)=6161.533 temperature=3053.298 | | Etotal =9149.055 grad(E)=129.799 E(BOND)=2061.732 E(ANGL)=3328.110 | | E(DIHE)=0.000 E(IMPR)=1025.129 E(VDW )=84.266 E(CDIH)=276.501 | | E(NOE )=2232.914 E(PLAN)=140.403 | ------------------------------------------------------------------------------- NBONDS: found 11069 intra-atom interactions NBONDS: found 11043 intra-atom interactions NBONDS: found 10903 intra-atom interactions NBONDS: found 10865 intra-atom interactions NBONDS: found 10900 intra-atom interactions NBONDS: found 10925 intra-atom interactions --------------- step= 2300 at 4.60000 ps -------------------------------- | E(kin)+E(total)=15388.953 E(kin)=6127.120 temperature=3036.245 | | Etotal =9261.833 grad(E)=132.354 E(BOND)=2153.695 E(ANGL)=3366.911 | | E(DIHE)=0.000 E(IMPR)=902.598 E(VDW )=83.851 E(CDIH)=329.972 | | E(NOE )=2289.483 E(PLAN)=135.323 | ------------------------------------------------------------------------------- NBONDS: found 10968 intra-atom interactions NBONDS: found 11006 intra-atom interactions NBONDS: found 11019 intra-atom interactions NBONDS: found 10991 intra-atom interactions NBONDS: found 10888 intra-atom interactions NBONDS: found 10860 intra-atom interactions NBONDS: found 10882 intra-atom interactions --------------- step= 2400 at 4.80000 ps -------------------------------- | E(kin)+E(total)=15401.973 E(kin)=5968.902 temperature=2957.841 | | Etotal =9433.071 grad(E)=134.888 E(BOND)=2132.999 E(ANGL)=3398.269 | | E(DIHE)=0.000 E(IMPR)=898.643 E(VDW )=82.462 E(CDIH)=341.255 | | E(NOE )=2460.671 E(PLAN)=118.773 | ------------------------------------------------------------------------------- NBONDS: found 10871 intra-atom interactions NBONDS: found 10894 intra-atom interactions NBONDS: found 10902 intra-atom interactions NBONDS: found 10855 intra-atom interactions NBONDS: found 10839 intra-atom interactions NBONDS: found 10834 intra-atom interactions NBONDS: found 10878 intra-atom interactions --------------- step= 2500 at 5.00000 ps -------------------------------- | E(kin)+E(total)=15275.015 E(kin)=6018.741 temperature=2982.539 | | Etotal =9256.274 grad(E)=133.638 E(BOND)=2217.174 E(ANGL)=3248.260 | | E(DIHE)=0.000 E(IMPR)=859.616 E(VDW )=77.202 E(CDIH)=329.472 | | E(NOE )=2424.067 E(PLAN)=100.482 | ------------------------------------------------------------------------------- NBONDS: found 10860 intra-atom interactions NBONDS: found 10777 intra-atom interactions NBONDS: found 10787 intra-atom interactions NBONDS: found 10813 intra-atom interactions NBONDS: found 10854 intra-atom interactions NBONDS: found 10888 intra-atom interactions NBONDS: found 10891 intra-atom interactions --------------- step= 2600 at 5.20000 ps -------------------------------- | E(kin)+E(total)=15284.776 E(kin)=6144.949 temperature=3045.080 | | Etotal =9139.827 grad(E)=135.571 E(BOND)=2098.775 E(ANGL)=3362.534 | | E(DIHE)=0.000 E(IMPR)=856.086 E(VDW )=75.285 E(CDIH)=306.655 | | E(NOE )=2333.185 E(PLAN)=107.308 | ------------------------------------------------------------------------------- NBONDS: found 10917 intra-atom interactions NBONDS: found 10943 intra-atom interactions NBONDS: found 10946 intra-atom interactions NBONDS: found 10928 intra-atom interactions NBONDS: found 10975 intra-atom interactions NBONDS: found 11033 intra-atom interactions NBONDS: found 11124 intra-atom interactions --------------- step= 2700 at 5.40000 ps -------------------------------- | E(kin)+E(total)=15365.797 E(kin)=5893.450 temperature=2920.452 | | Etotal =9472.346 grad(E)=133.997 E(BOND)=2320.856 E(ANGL)=3162.128 | | E(DIHE)=0.000 E(IMPR)=940.962 E(VDW )=80.966 E(CDIH)=331.376 | | E(NOE )=2537.992 E(PLAN)=98.066 | ------------------------------------------------------------------------------- NBONDS: found 11133 intra-atom interactions NBONDS: found 11121 intra-atom interactions NBONDS: found 11118 intra-atom interactions NBONDS: found 11148 intra-atom interactions NBONDS: found 11165 intra-atom interactions NBONDS: found 11144 intra-atom interactions NBONDS: found 11150 intra-atom interactions --------------- step= 2800 at 5.60000 ps -------------------------------- | E(kin)+E(total)=15237.177 E(kin)=6058.796 temperature=3002.388 | | Etotal =9178.381 grad(E)=130.155 E(BOND)=2200.652 E(ANGL)=3237.616 | | E(DIHE)=0.000 E(IMPR)=835.509 E(VDW )=77.420 E(CDIH)=370.992 | | E(NOE )=2328.586 E(PLAN)=127.606 | ------------------------------------------------------------------------------- NBONDS: found 11180 intra-atom interactions NBONDS: found 11174 intra-atom interactions NBONDS: found 11146 intra-atom interactions NBONDS: found 11160 intra-atom interactions NBONDS: found 11208 intra-atom interactions NBONDS: found 11270 intra-atom interactions NBONDS: found 11339 intra-atom interactions --------------- step= 2900 at 5.80000 ps -------------------------------- | E(kin)+E(total)=15329.601 E(kin)=6190.788 temperature=3067.795 | | Etotal =9138.813 grad(E)=130.088 E(BOND)=2160.373 E(ANGL)=3043.579 | | E(DIHE)=0.000 E(IMPR)=868.681 E(VDW )=77.882 E(CDIH)=468.019 | | E(NOE )=2441.328 E(PLAN)=78.951 | ------------------------------------------------------------------------------- NBONDS: found 11340 intra-atom interactions NBONDS: found 11372 intra-atom interactions NBONDS: found 11347 intra-atom interactions NBONDS: found 11314 intra-atom interactions NBONDS: found 11349 intra-atom interactions NBONDS: found 11344 intra-atom interactions NBONDS: found 11390 intra-atom interactions NBONDS: found 11365 intra-atom interactions --------------- step= 3000 at 6.00000 ps -------------------------------- | E(kin)+E(total)=15285.317 E(kin)=6129.869 temperature=3037.608 | | Etotal =9155.448 grad(E)=130.741 E(BOND)=1837.596 E(ANGL)=3182.057 | | E(DIHE)=0.000 E(IMPR)=1055.210 E(VDW )=81.716 E(CDIH)=404.264 | | E(NOE )=2516.751 E(PLAN)=77.855 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 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] : 0.00000 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 0.00001 0.00001 velocity [A/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 11368 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=24397.612 E(kin)=6129.869 temperature=3037.608 | | Etotal =18267.742 grad(E)=322.838 E(BOND)=4593.989 E(ANGL)=7955.143 | | E(DIHE)=0.000 E(IMPR)=2638.025 E(VDW )=81.716 E(CDIH)=404.264 | | E(NOE )=2516.751 E(PLAN)=77.855 | ------------------------------------------------------------------------------- NBONDS: found 11338 intra-atom interactions NBONDS: found 11355 intra-atom interactions NBONDS: found 11346 intra-atom interactions NBONDS: found 11268 intra-atom interactions NBONDS: found 11235 intra-atom interactions NBONDS: found 11198 intra-atom interactions NBONDS: found 11190 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=17951.060 E(kin)=6644.511 temperature=3292.634 | | Etotal =11306.550 grad(E)=222.526 E(BOND)=2445.641 E(ANGL)=3868.964 | | E(DIHE)=0.000 E(IMPR)=996.642 E(VDW )=76.762 E(CDIH)=427.233 | | E(NOE )=3365.712 E(PLAN)=125.595 | ------------------------------------------------------------------------------- NBONDS: found 11132 intra-atom interactions NBONDS: found 11078 intra-atom interactions NBONDS: found 11083 intra-atom interactions NBONDS: found 11054 intra-atom interactions NBONDS: found 10913 intra-atom interactions NBONDS: found 10837 intra-atom interactions NBONDS: found 10802 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=16680.383 E(kin)=6223.136 temperature=3083.825 | | Etotal =10457.247 grad(E)=209.637 E(BOND)=2257.508 E(ANGL)=3592.049 | | E(DIHE)=0.000 E(IMPR)=999.158 E(VDW )=66.263 E(CDIH)=365.318 | | E(NOE )=3056.196 E(PLAN)=120.756 | ------------------------------------------------------------------------------- NBONDS: found 10799 intra-atom interactions NBONDS: found 10758 intra-atom interactions NBONDS: found 10680 intra-atom interactions NBONDS: found 10641 intra-atom interactions NBONDS: found 10563 intra-atom interactions NBONDS: found 10520 intra-atom interactions NBONDS: found 10487 intra-atom interactions NBONDS: found 10406 intra-atom interactions NBONDS: found 10331 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=15667.078 E(kin)=6415.533 temperature=3179.166 | | Etotal =9251.546 grad(E)=203.998 E(BOND)=2021.112 E(ANGL)=2995.183 | | E(DIHE)=0.000 E(IMPR)=1125.084 E(VDW )=53.298 E(CDIH)=268.627 | | E(NOE )=2726.197 E(PLAN)=62.045 | ------------------------------------------------------------------------------- NBONDS: found 10232 intra-atom interactions NBONDS: found 10202 intra-atom interactions NBONDS: found 10177 intra-atom interactions NBONDS: found 10090 intra-atom interactions NBONDS: found 10051 intra-atom interactions NBONDS: found 9968 intra-atom interactions NBONDS: found 9895 intra-atom interactions NBONDS: found 9857 intra-atom interactions NBONDS: found 9816 intra-atom interactions NBONDS: found 9793 intra-atom interactions NBONDS: found 9761 intra-atom interactions NBONDS: found 9710 intra-atom interactions NBONDS: found 9687 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=13022.761 E(kin)=6248.046 temperature=3096.169 | | Etotal =6774.715 grad(E)=193.517 E(BOND)=1609.242 E(ANGL)=2466.009 | | E(DIHE)=0.000 E(IMPR)=919.119 E(VDW )=38.114 E(CDIH)=204.206 | | E(NOE )=1455.865 E(PLAN)=82.161 | ------------------------------------------------------------------------------- NBONDS: found 9618 intra-atom interactions NBONDS: found 9598 intra-atom interactions NBONDS: found 9602 intra-atom interactions NBONDS: found 9549 intra-atom interactions NBONDS: found 9540 intra-atom interactions NBONDS: found 9510 intra-atom interactions NBONDS: found 9466 intra-atom interactions NBONDS: found 9444 intra-atom interactions NBONDS: found 9416 intra-atom interactions NBONDS: found 9394 intra-atom interactions NBONDS: found 9352 intra-atom interactions NBONDS: found 9342 intra-atom interactions NBONDS: found 9321 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=12082.219 E(kin)=5987.283 temperature=2966.950 | | Etotal =6094.937 grad(E)=186.712 E(BOND)=1584.988 E(ANGL)=2377.760 | | E(DIHE)=0.000 E(IMPR)=712.058 E(VDW )=31.424 E(CDIH)=65.322 | | E(NOE )=1271.592 E(PLAN)=51.792 | ------------------------------------------------------------------------------- NBONDS: found 9259 intra-atom interactions NBONDS: found 9188 intra-atom interactions NBONDS: found 9136 intra-atom interactions NBONDS: found 9112 intra-atom interactions NBONDS: found 9059 intra-atom interactions NBONDS: found 9090 intra-atom interactions NBONDS: found 9062 intra-atom interactions NBONDS: found 9027 intra-atom interactions NBONDS: found 9045 intra-atom interactions NBONDS: found 9004 intra-atom interactions NBONDS: found 8998 intra-atom interactions NBONDS: found 8998 intra-atom interactions NBONDS: found 8989 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=11503.501 E(kin)=5887.867 temperature=2917.685 | | Etotal =5615.635 grad(E)=188.064 E(BOND)=1646.877 E(ANGL)=2123.186 | | E(DIHE)=0.000 E(IMPR)=669.355 E(VDW )=30.141 E(CDIH)=34.911 | | E(NOE )=1080.534 E(PLAN)=30.631 | ------------------------------------------------------------------------------- NBONDS: found 8941 intra-atom interactions NBONDS: found 8940 intra-atom interactions NBONDS: found 8922 intra-atom interactions NBONDS: found 8930 intra-atom interactions NBONDS: found 8965 intra-atom interactions NBONDS: found 8936 intra-atom interactions NBONDS: found 8906 intra-atom interactions NBONDS: found 8906 intra-atom interactions NBONDS: found 8858 intra-atom interactions NBONDS: found 8867 intra-atom interactions NBONDS: found 8858 intra-atom interactions NBONDS: found 8865 intra-atom interactions NBONDS: found 8844 intra-atom interactions NBONDS: found 8832 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=11376.458 E(kin)=6183.298 temperature=3064.084 | | Etotal =5193.160 grad(E)=174.405 E(BOND)=1553.797 E(ANGL)=2160.408 | | E(DIHE)=0.000 E(IMPR)=595.205 E(VDW )=27.992 E(CDIH)=17.301 | | E(NOE )=809.529 E(PLAN)=28.928 | ------------------------------------------------------------------------------- NBONDS: found 8829 intra-atom interactions NBONDS: found 8817 intra-atom interactions NBONDS: found 8816 intra-atom interactions NBONDS: found 8825 intra-atom interactions NBONDS: found 8833 intra-atom interactions NBONDS: found 8890 intra-atom interactions CENMAS: Information about center of free masses position [A] : 0.00000 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> if ($image=1) then NEXTCD: condition evaluated as false X-PLOR> vector do (store7=x) (all) ! Store first image in stores. X-PLOR> vector do (store8=y) (all) X-PLOR> vector do (store9=z) (all) X-PLOR> vector do (store4=vx) (all) X-PLOR> vector do (store5=vy) (all) X-PLOR> vector do (store6=vz) (all) X-PLOR> end if X-PLOR> X-PLOR>end loop imag X-PLOR>for $image in (1 -1) loop imag X-PLOR> X-PLOR> coordinates initialize end X-PLOR> coordinates X-PLOR>REMARK FILENAME="/csb/pbm/0/dcs/ws/xplor/italy2/dg.pdb" X-PLOR>REMARK DATE:16-Aug-96 18:25:48 created by user: X-PLOR>ATOM 1 P GUA 1 12.148 5.107 8.580 1.00 0.00 A X-PLOR>ATOM 2 O1P GUA 1 12.456 4.522 8.142 1.00 0.00 A X-PLOR>ATOM 3 O2P GUA 1 12.804 3.389 9.447 1.00 0.00 A X-PLOR>ATOM 4 O5' GUA 1 11.052 2.751 8.107 1.00 0.00 A X-PLOR>ATOM 5 H5T GUA 1 12.971 3.676 9.566 1.00 0.00 A X-PLOR>ATOM 6 O5T GUA 1 12.524 5.869 6.864 1.00 0.00 A X-PLOR>ATOM 7 C5' GUA 1 11.689 4.053 6.698 1.00 0.00 A X-PLOR>ATOM 8 H5' GUA 1 10.948 6.176 5.712 1.00 0.00 A X-PLOR>ATOM 9 H5'' GUA 1 10.710 6.006 5.648 1.00 0.00 A X-PLOR>ATOM 10 C4' GUA 1 12.736 0.982 6.813 1.00 0.00 A X-PLOR>ATOM 11 H4' GUA 1 11.528 4.740 5.409 1.00 0.00 A X-PLOR>ATOM 12 O4' GUA 1 11.270 2.721 5.739 1.00 0.00 A X-PLOR>ATOM 13 C1' GUA 1 12.164 2.377 5.198 1.00 0.00 A X-PLOR>ATOM 14 H1' GUA 1 12.028 1.957 5.249 1.00 0.00 A X-PLOR>ATOM 15 N9 GUA 1 11.919 4.291 4.033 1.00 0.00 A X-PLOR>ATOM 16 C4 GUA 1 11.971 4.106 3.766 1.00 0.00 A X-PLOR>ATOM 17 N3 GUA 1 11.186 4.185 3.560 1.00 0.00 A X-PLOR>ATOM 18 C2 GUA 1 10.379 4.319 2.118 1.00 0.00 A X-PLOR>ATOM 19 N2 GUA 1 11.892 2.663 2.968 1.00 0.00 A X-PLOR>ATOM 20 H21 GUA 1 10.364 -0.093 4.388 1.00 0.00 A X-PLOR>ATOM 21 H22 GUA 1 10.946 2.634 2.367 1.00 0.00 A X-PLOR>ATOM 22 N1 GUA 1 11.499 4.207 1.941 1.00 0.00 A X-PLOR>ATOM 23 H1 GUA 1 10.348 2.478 1.965 1.00 0.00 A X-PLOR>ATOM 24 C6 GUA 1 12.508 2.463 1.403 1.00 0.00 A X-PLOR>ATOM 25 O6 GUA 1 10.332 4.840 1.178 1.00 0.00 A X-PLOR>ATOM 26 C5 GUA 1 11.518 4.865 1.700 1.00 0.00 A X-PLOR>ATOM 27 N7 GUA 1 12.861 4.433 2.894 1.00 0.00 A X-PLOR>ATOM 28 C8 GUA 1 12.833 4.329 3.770 1.00 0.00 A X-PLOR>ATOM 29 H8 GUA 1 10.993 3.390 5.484 1.00 0.00 A X-PLOR>ATOM 30 C2' GUA 1 11.050 2.325 5.299 1.00 0.00 A X-PLOR>ATOM 31 H2' GUA 1 9.422 2.562 5.304 1.00 0.00 A X-PLOR>ATOM 32 O2' GUA 1 10.903 2.955 5.396 1.00 0.00 A X-PLOR>ATOM 33 HO2' GUA 1 10.495 3.034 6.008 1.00 0.00 A X-PLOR>ATOM 34 C3' GUA 1 10.977 2.847 6.236 1.00 0.00 A X-PLOR>ATOM 35 H3' GUA 1 10.333 2.592 6.750 1.00 0.00 A X-PLOR>ATOM 36 O3' GUA 1 11.865 4.860 4.637 1.00 0.00 A X-PLOR>ATOM 37 P GUA 2 11.059 0.349 7.554 1.00 0.00 A X-PLOR>ATOM 38 O1P GUA 2 10.841 2.046 7.939 1.00 0.00 A X-PLOR>ATOM 39 O2P GUA 2 12.256 2.029 7.071 1.00 0.00 A X-PLOR>ATOM 40 O5' GUA 2 9.816 0.641 6.823 1.00 0.00 A X-PLOR>ATOM 41 C5' GUA 2 10.372 0.482 6.590 1.00 0.00 A X-PLOR>ATOM 42 H5' GUA 2 8.445 3.164 6.074 1.00 0.00 A X-PLOR>ATOM 43 H5'' GUA 2 8.583 2.426 6.258 1.00 0.00 A X-PLOR>ATOM 44 C4' GUA 2 9.071 1.043 6.251 1.00 0.00 A X-PLOR>ATOM 45 H4' GUA 2 7.241 1.852 5.629 1.00 0.00 A X-PLOR>ATOM 46 O4' GUA 2 8.876 1.767 5.514 1.00 0.00 A X-PLOR>ATOM 47 C1' GUA 2 9.100 0.307 5.254 1.00 0.00 A X-PLOR>ATOM 48 H1' GUA 2 9.271 0.169 4.680 1.00 0.00 A X-PLOR>ATOM 49 N9 GUA 2 9.910 1.081 4.822 1.00 0.00 A X-PLOR>ATOM 50 C4 GUA 2 10.754 1.289 3.930 1.00 0.00 A X-PLOR>ATOM 51 N3 GUA 2 9.782 0.239 3.180 1.00 0.00 A X-PLOR>ATOM 52 C2 GUA 2 10.259 0.647 2.352 1.00 0.00 A X-PLOR>ATOM 53 N2 GUA 2 9.074 -0.119 2.109 1.00 0.00 A X-PLOR>ATOM 54 H21 GUA 2 8.457 1.274 2.140 1.00 0.00 A X-PLOR>ATOM 55 H22 GUA 2 8.317 0.611 1.145 1.00 0.00 A X-PLOR>ATOM 56 N1 GUA 2 8.771 3.244 1.474 1.00 0.00 A X-PLOR>ATOM 57 H1 GUA 2 8.548 1.190 1.051 1.00 0.00 A X-PLOR>ATOM 58 C6 GUA 2 9.695 0.946 2.148 1.00 0.00 A X-PLOR>ATOM 59 O6 GUA 2 8.997 2.740 0.270 1.00 0.00 A X-PLOR>ATOM 60 C5 GUA 2 11.034 1.371 2.645 1.00 0.00 A X-PLOR>ATOM 61 N7 GUA 2 8.927 2.271 4.321 1.00 0.00 A X-PLOR>ATOM 62 C8 GUA 2 10.719 2.194 3.591 1.00 0.00 A X-PLOR>ATOM 63 H8 GUA 2 8.223 1.878 4.567 1.00 0.00 A X-PLOR>ATOM 64 C2' GUA 2 8.350 -0.315 5.304 1.00 0.00 A X-PLOR>ATOM 65 H2' GUA 2 6.882 0.339 5.121 1.00 0.00 A X-PLOR>ATOM 66 O2' GUA 2 7.518 -0.413 6.385 1.00 0.00 A X-PLOR>ATOM 67 HO2' GUA 2 9.627 0.684 5.077 1.00 0.00 A X-PLOR>ATOM 68 C3' GUA 2 9.270 -0.549 5.754 1.00 0.00 A X-PLOR>ATOM 69 H3' GUA 2 7.558 1.198 4.929 1.00 0.00 A X-PLOR>ATOM 70 O3' GUA 2 8.237 -0.221 6.754 1.00 0.00 A X-PLOR>ATOM 71 P CYT 3 8.346 -0.237 7.397 1.00 0.00 A X-PLOR>ATOM 72 O1P CYT 3 10.402 -2.927 5.857 1.00 0.00 A X-PLOR>ATOM 73 O2P CYT 3 9.522 -2.922 7.038 1.00 0.00 A X-PLOR>ATOM 74 O5' CYT 3 7.620 -2.352 6.396 1.00 0.00 A X-PLOR>ATOM 75 C5' CYT 3 8.912 -2.178 4.712 1.00 0.00 A X-PLOR>ATOM 76 H5' CYT 3 7.693 -1.565 6.022 1.00 0.00 A X-PLOR>ATOM 77 H5'' CYT 3 7.259 -2.225 6.499 1.00 0.00 A X-PLOR>ATOM 78 C4' CYT 3 7.984 -2.172 5.244 1.00 0.00 A X-PLOR>ATOM 79 H4' CYT 3 7.522 -3.059 4.003 1.00 0.00 A X-PLOR>ATOM 80 O4' CYT 3 8.327 -2.890 3.392 1.00 0.00 A X-PLOR>ATOM 81 C1' CYT 3 7.540 -2.791 3.542 1.00 0.00 A X-PLOR>ATOM 82 H1' CYT 3 7.872 -2.122 2.873 1.00 0.00 A X-PLOR>ATOM 83 N1 CYT 3 7.190 -0.861 3.684 1.00 0.00 A X-PLOR>ATOM 84 C6 CYT 3 7.640 -0.324 3.839 1.00 0.00 A X-PLOR>ATOM 85 H6 CYT 3 6.502 -0.301 4.243 1.00 0.00 A X-PLOR>ATOM 86 C2 CYT 3 7.857 0.521 2.553 1.00 0.00 A X-PLOR>ATOM 87 O2 CYT 3 8.161 -1.062 1.810 1.00 0.00 A X-PLOR>ATOM 88 N3 CYT 3 6.459 2.092 2.407 1.00 0.00 A X-PLOR>ATOM 89 C4 CYT 3 7.666 1.475 1.341 1.00 0.00 A X-PLOR>ATOM 90 N4 CYT 3 6.772 1.933 1.673 1.00 0.00 A X-PLOR>ATOM 91 H41 CYT 3 5.915 2.379 1.921 1.00 0.00 A X-PLOR>ATOM 92 H42 CYT 3 5.543 2.020 1.195 1.00 0.00 A X-PLOR>ATOM 93 C5 CYT 3 6.674 1.333 4.355 1.00 0.00 A X-PLOR>ATOM 94 H5 CYT 3 7.388 1.526 2.899 1.00 0.00 A X-PLOR>ATOM 95 C2' CYT 3 6.579 -2.345 4.086 1.00 0.00 A X-PLOR>ATOM 96 H2' CYT 3 5.980 -1.734 3.075 1.00 0.00 A X-PLOR>ATOM 97 O2' CYT 3 8.267 -3.898 3.005 1.00 0.00 A X-PLOR>ATOM 98 HO2' CYT 3 7.772 -2.767 4.289 1.00 0.00 A X-PLOR>ATOM 99 C3' CYT 3 7.535 -2.948 4.196 1.00 0.00 A X-PLOR>ATOM 100 H3' CYT 3 6.917 -1.985 4.230 1.00 0.00 A X-PLOR>ATOM 101 O3' CYT 3 7.112 -4.374 3.509 1.00 0.00 A X-PLOR>ATOM 102 P ADE 4 7.149 -4.766 4.879 1.00 0.00 A X-PLOR>ATOM 103 O1P ADE 4 6.549 -5.610 6.821 1.00 0.00 A X-PLOR>ATOM 104 O2P ADE 4 7.617 -5.610 5.068 1.00 0.00 A X-PLOR>ATOM 105 O5' ADE 4 5.640 -4.524 4.651 1.00 0.00 A X-PLOR>ATOM 106 C5' ADE 4 5.375 -3.795 5.011 1.00 0.00 A X-PLOR>ATOM 107 H5' ADE 4 6.182 -3.728 4.008 1.00 0.00 A X-PLOR>ATOM 108 H5'' ADE 4 6.436 -4.931 4.122 1.00 0.00 A X-PLOR>ATOM 109 C4' ADE 4 5.333 -4.409 3.646 1.00 0.00 A X-PLOR>ATOM 110 H4' ADE 4 5.268 -4.827 3.911 1.00 0.00 A X-PLOR>ATOM 111 O4' ADE 4 4.810 -3.246 2.241 1.00 0.00 A X-PLOR>ATOM 112 C1' ADE 4 4.684 -3.461 2.914 1.00 0.00 A X-PLOR>ATOM 113 H1' ADE 4 5.241 -2.348 2.621 1.00 0.00 A X-PLOR>ATOM 114 N9 ADE 4 5.100 -3.985 1.437 1.00 0.00 A X-PLOR>ATOM 115 C4 ADE 4 5.913 -3.144 1.056 1.00 0.00 A X-PLOR>ATOM 116 N3 ADE 4 4.389 -2.354 1.764 1.00 0.00 A X-PLOR>ATOM 117 C2 ADE 4 5.203 -3.084 -0.166 1.00 0.00 A X-PLOR>ATOM 118 H2 ADE 4 4.554 -3.364 -0.857 1.00 0.00 A X-PLOR>ATOM 119 N1 ADE 4 4.557 -0.985 0.214 1.00 0.00 A X-PLOR>ATOM 120 C6 ADE 4 4.222 -0.122 0.778 1.00 0.00 A X-PLOR>ATOM 121 N6 ADE 4 4.042 1.671 1.211 1.00 0.00 A X-PLOR>ATOM 122 H61 ADE 4 4.360 0.774 0.852 1.00 0.00 A X-PLOR>ATOM 123 H62 ADE 4 4.392 1.955 -0.114 1.00 0.00 A X-PLOR>ATOM 124 C5 ADE 4 6.706 -1.251 1.833 1.00 0.00 A X-PLOR>ATOM 125 N7 ADE 4 4.405 -0.425 2.614 1.00 0.00 A X-PLOR>ATOM 126 C8 ADE 4 5.422 -2.135 2.541 1.00 0.00 A X-PLOR>ATOM 127 H8 ADE 4 5.167 -1.332 2.906 1.00 0.00 A X-PLOR>ATOM 128 C2' ADE 4 4.280 -3.099 3.461 1.00 0.00 A X-PLOR>ATOM 129 H2' ADE 4 3.901 -3.822 1.231 1.00 0.00 A X-PLOR>ATOM 130 O2' ADE 4 4.449 -4.755 2.538 1.00 0.00 A X-PLOR>ATOM 131 HO2' ADE 4 4.877 -4.659 1.567 1.00 0.00 A X-PLOR>ATOM 132 C3' ADE 4 4.233 -4.975 3.219 1.00 0.00 A X-PLOR>ATOM 133 H3' ADE 4 3.549 -3.688 3.854 1.00 0.00 A X-PLOR>ATOM 134 O3' ADE 4 4.551 -5.567 2.147 1.00 0.00 A X-PLOR>ATOM 135 P GUA 5 5.597 -7.144 2.106 1.00 0.00 A X-PLOR>ATOM 136 O1P GUA 5 3.110 -6.196 4.618 1.00 0.00 A X-PLOR>ATOM 137 O2P GUA 5 5.151 -7.768 1.679 1.00 0.00 A X-PLOR>ATOM 138 O5' GUA 5 2.855 -4.822 3.378 1.00 0.00 A X-PLOR>ATOM 139 C5' GUA 5 3.706 -6.654 2.322 1.00 0.00 A X-PLOR>ATOM 140 H5' GUA 5 3.223 -4.564 3.300 1.00 0.00 A X-PLOR>ATOM 141 H5'' GUA 5 2.955 -6.174 3.054 1.00 0.00 A X-PLOR>ATOM 142 C4' GUA 5 2.617 -5.761 1.289 1.00 0.00 A X-PLOR>ATOM 143 H4' GUA 5 2.689 -5.114 1.821 1.00 0.00 A X-PLOR>ATOM 144 O4' GUA 5 2.659 -5.430 0.812 1.00 0.00 A X-PLOR>ATOM 145 C1' GUA 5 1.653 -4.848 0.931 1.00 0.00 A X-PLOR>ATOM 146 H1' GUA 5 3.408 -4.850 0.099 1.00 0.00 A X-PLOR>ATOM 147 N9 GUA 5 2.972 -3.409 1.248 1.00 0.00 A X-PLOR>ATOM 148 C4 GUA 5 1.916 -2.394 1.508 1.00 0.00 A X-PLOR>ATOM 149 N3 GUA 5 2.128 -2.223 -0.292 1.00 0.00 A X-PLOR>ATOM 150 C2 GUA 5 2.371 -3.264 -2.119 1.00 0.00 A X-PLOR>ATOM 151 N2 GUA 5 1.415 -3.438 -2.357 1.00 0.00 A X-PLOR>ATOM 152 H21 GUA 5 1.167 -2.703 -1.818 1.00 0.00 A X-PLOR>ATOM 153 H22 GUA 5 1.276 -1.423 -1.934 1.00 0.00 A X-PLOR>ATOM 154 N1 GUA 5 2.105 -1.137 -0.392 1.00 0.00 A X-PLOR>ATOM 155 H1 GUA 5 2.041 -0.246 -0.844 1.00 0.00 A X-PLOR>ATOM 156 C6 GUA 5 2.741 -2.893 -1.099 1.00 0.00 A X-PLOR>ATOM 157 O6 GUA 5 2.658 1.301 -0.445 1.00 0.00 A X-PLOR>ATOM 158 C5 GUA 5 2.259 -2.737 1.115 1.00 0.00 A X-PLOR>ATOM 159 N7 GUA 5 2.972 -3.716 -0.593 1.00 0.00 A X-PLOR>ATOM 160 C8 GUA 5 2.600 -3.974 2.133 1.00 0.00 A X-PLOR>ATOM 161 H8 GUA 5 2.401 -3.479 1.680 1.00 0.00 A X-PLOR>ATOM 162 C2' GUA 5 1.797 -4.890 0.636 1.00 0.00 A X-PLOR>ATOM 163 H2' GUA 5 1.267 -4.269 0.980 1.00 0.00 A X-PLOR>ATOM 164 O2' GUA 5 1.452 -4.992 2.577 1.00 0.00 A X-PLOR>ATOM 165 HO2' GUA 5 2.258 -6.116 0.512 1.00 0.00 A X-PLOR>ATOM 166 C3' GUA 5 2.485 -6.755 0.266 1.00 0.00 A X-PLOR>ATOM 167 H3' GUA 5 1.401 -3.686 2.001 1.00 0.00 A X-PLOR>ATOM 168 O3' GUA 5 1.594 -5.447 1.536 1.00 0.00 A X-PLOR>ATOM 169 P GUA 6 1.439 -7.926 0.410 1.00 0.00 A X-PLOR>ATOM 170 O1P GUA 6 1.536 -7.888 -0.372 1.00 0.00 A X-PLOR>ATOM 171 O2P GUA 6 2.064 -7.909 0.747 1.00 0.00 A X-PLOR>ATOM 172 O5' GUA 6 0.357 -6.563 -0.464 1.00 0.00 A X-PLOR>ATOM 173 C5' GUA 6 -0.205 -6.307 0.845 1.00 0.00 A X-PLOR>ATOM 174 H5' GUA 6 1.081 -5.907 1.080 1.00 0.00 A X-PLOR>ATOM 175 H5'' GUA 6 -0.011 -7.243 0.234 1.00 0.00 A X-PLOR>ATOM 176 C4' GUA 6 -0.600 -6.513 -1.450 1.00 0.00 A X-PLOR>ATOM 177 H4' GUA 6 -0.370 -5.588 -1.106 1.00 0.00 A X-PLOR>ATOM 178 O4' GUA 6 -0.008 -5.076 -1.382 1.00 0.00 A X-PLOR>ATOM 179 C1' GUA 6 -1.159 -3.908 -0.497 1.00 0.00 A X-PLOR>ATOM 180 H1' GUA 6 -0.244 -4.137 -2.425 1.00 0.00 A X-PLOR>ATOM 181 N9 GUA 6 -0.281 -3.331 -0.379 1.00 0.00 A X-PLOR>ATOM 182 C4 GUA 6 0.210 -3.934 -1.837 1.00 0.00 A X-PLOR>ATOM 183 N3 GUA 6 -0.842 -2.519 -1.687 1.00 0.00 A X-PLOR>ATOM 184 C2 GUA 6 -0.567 -2.272 -2.414 1.00 0.00 A X-PLOR>ATOM 185 N2 GUA 6 -1.298 -1.281 -2.440 1.00 0.00 A X-PLOR>ATOM 186 H21 GUA 6 -0.547 -1.760 -3.171 1.00 0.00 A X-PLOR>ATOM 187 H22 GUA 6 -0.754 -0.448 -1.187 1.00 0.00 A X-PLOR>ATOM 188 N1 GUA 6 -0.779 -0.449 -0.060 1.00 0.00 A X-PLOR>ATOM 189 H1 GUA 6 -0.179 -0.014 -0.476 1.00 0.00 A X-PLOR>ATOM 190 C6 GUA 6 -0.293 0.040 1.788 1.00 0.00 A X-PLOR>ATOM 191 O6 GUA 6 0.155 0.962 0.667 1.00 0.00 A X-PLOR>ATOM 192 C5 GUA 6 -0.270 -1.554 0.658 1.00 0.00 A X-PLOR>ATOM 193 N7 GUA 6 -0.170 -2.904 0.689 1.00 0.00 A X-PLOR>ATOM 194 C8 GUA 6 0.726 -4.134 0.799 1.00 0.00 A X-PLOR>ATOM 195 H8 GUA 6 0.303 -4.277 0.033 1.00 0.00 A X-PLOR>ATOM 196 C2' GUA 6 -1.378 -4.474 -2.262 1.00 0.00 A X-PLOR>ATOM 197 H2' GUA 6 -1.628 -4.489 -1.501 1.00 0.00 A X-PLOR>ATOM 198 O2' GUA 6 -0.518 -4.935 -2.995 1.00 0.00 A X-PLOR>ATOM 199 HO2' GUA 6 -0.886 -4.850 -2.430 1.00 0.00 A X-PLOR>ATOM 200 C3' GUA 6 -0.971 -5.956 -1.157 1.00 0.00 A X-PLOR>ATOM 201 H3' GUA 6 -0.659 -5.194 -1.036 1.00 0.00 A X-PLOR>ATOM 202 O3' GUA 6 -1.657 -4.509 -2.029 1.00 0.00 A X-PLOR>ATOM 203 P GUA 7 -2.032 -6.687 -3.203 1.00 0.00 A X-PLOR>ATOM 204 O1P GUA 7 -1.644 -6.898 -4.318 1.00 0.00 A X-PLOR>ATOM 205 O2P GUA 7 -1.160 -7.812 -2.433 1.00 0.00 A X-PLOR>ATOM 206 O5' GUA 7 -2.560 -6.126 -2.075 1.00 0.00 A X-PLOR>ATOM 207 C5' GUA 7 -2.071 -5.616 -3.856 1.00 0.00 A X-PLOR>ATOM 208 H5' GUA 7 -2.145 -4.507 -3.197 1.00 0.00 A X-PLOR>ATOM 209 H5'' GUA 7 -3.179 -5.568 -1.984 1.00 0.00 A X-PLOR>ATOM 210 C4' GUA 7 -3.403 -4.190 -2.364 1.00 0.00 A X-PLOR>ATOM 211 H4' GUA 7 -2.742 -4.158 -2.950 1.00 0.00 A X-PLOR>ATOM 212 O4' GUA 7 -2.952 -3.356 -3.031 1.00 0.00 A X-PLOR>ATOM 213 C1' GUA 7 -2.986 -3.526 -4.324 1.00 0.00 A X-PLOR>ATOM 214 H1' GUA 7 -3.173 -3.021 -1.928 1.00 0.00 A X-PLOR>ATOM 215 N9 GUA 7 -3.288 -3.520 -2.189 1.00 0.00 A X-PLOR>ATOM 216 C4 GUA 7 -3.792 -2.064 -3.825 1.00 0.00 A X-PLOR>ATOM 217 N3 GUA 7 -3.270 -0.824 -4.659 1.00 0.00 A X-PLOR>ATOM 218 C2 GUA 7 -2.851 0.153 -3.842 1.00 0.00 A X-PLOR>ATOM 219 N2 GUA 7 -3.716 0.194 -4.699 1.00 0.00 A X-PLOR>ATOM 220 H21 GUA 7 -3.226 -0.036 -2.275 1.00 0.00 A X-PLOR>ATOM 221 H22 GUA 7 -2.497 0.458 -3.319 1.00 0.00 A X-PLOR>ATOM 222 N1 GUA 7 -2.461 0.495 -2.384 1.00 0.00 A X-PLOR>ATOM 223 H1 GUA 7 -1.648 1.018 -2.012 1.00 0.00 A X-PLOR>ATOM 224 C6 GUA 7 -2.596 -0.694 -3.659 1.00 0.00 A X-PLOR>ATOM 225 O6 GUA 7 -3.309 -0.246 -4.250 1.00 0.00 A X-PLOR>ATOM 226 C5 GUA 7 -2.686 -1.598 -3.764 1.00 0.00 A X-PLOR>ATOM 227 N7 GUA 7 -2.615 -2.682 0.316 1.00 0.00 A X-PLOR>ATOM 228 C8 GUA 7 -2.920 -3.678 -3.589 1.00 0.00 A X-PLOR>ATOM 229 H8 GUA 7 -2.033 -4.249 -0.901 1.00 0.00 A X-PLOR>ATOM 230 C2' GUA 7 -3.909 -3.865 -3.100 1.00 0.00 A X-PLOR>ATOM 231 H2' GUA 7 -3.630 -3.478 -1.730 1.00 0.00 A X-PLOR>ATOM 232 O2' GUA 7 -3.672 -4.715 -2.849 1.00 0.00 A X-PLOR>ATOM 233 HO2' GUA 7 -3.486 -4.286 -3.531 1.00 0.00 A X-PLOR>ATOM 234 C3' GUA 7 -3.899 -4.299 -2.137 1.00 0.00 A X-PLOR>ATOM 235 H3' GUA 7 -3.877 -4.446 -1.718 1.00 0.00 A X-PLOR>ATOM 236 O3' GUA 7 -4.427 -4.116 0.371 1.00 0.00 A X-PLOR>ATOM 237 P CYT 8 -5.208 -6.673 -2.668 1.00 0.00 A X-PLOR>ATOM 238 O1P CYT 8 -5.645 -7.044 -1.267 1.00 0.00 A X-PLOR>ATOM 239 O2P CYT 8 -4.956 -5.831 -4.287 1.00 0.00 A X-PLOR>ATOM 240 O5' CYT 8 -5.033 -5.935 -0.731 1.00 0.00 A X-PLOR>ATOM 241 C5' CYT 8 -6.142 -6.720 -1.616 1.00 0.00 A X-PLOR>ATOM 242 H5' CYT 8 -7.227 -6.108 -2.982 1.00 0.00 A X-PLOR>ATOM 243 H5'' CYT 8 -7.147 -6.318 -3.226 1.00 0.00 A X-PLOR>ATOM 244 C4' CYT 8 -6.471 -6.093 0.646 1.00 0.00 A X-PLOR>ATOM 245 H4' CYT 8 -6.097 -6.093 -0.186 1.00 0.00 A X-PLOR>ATOM 246 O4' CYT 8 -7.010 -4.684 -0.530 1.00 0.00 A X-PLOR>ATOM 247 C1' CYT 8 -7.356 -4.065 -1.379 1.00 0.00 A X-PLOR>ATOM 248 H1' CYT 8 -6.635 -4.211 -1.164 1.00 0.00 A X-PLOR>ATOM 249 N1 CYT 8 -6.218 -5.669 -1.970 1.00 0.00 A X-PLOR>ATOM 250 C6 CYT 8 -5.442 -5.938 -0.427 1.00 0.00 A X-PLOR>ATOM 251 H6 CYT 8 -4.682 -4.336 0.247 1.00 0.00 A X-PLOR>ATOM 252 C2 CYT 8 -7.026 -5.444 -3.293 1.00 0.00 A X-PLOR>ATOM 253 O2 CYT 8 -6.009 -7.299 -2.028 1.00 0.00 A X-PLOR>ATOM 254 N3 CYT 8 -5.808 -6.360 -3.992 1.00 0.00 A X-PLOR>ATOM 255 C4 CYT 8 -6.044 -5.522 -2.132 1.00 0.00 A X-PLOR>ATOM 256 N4 CYT 8 -4.779 -7.683 -3.370 1.00 0.00 A X-PLOR>ATOM 257 H41 CYT 8 -5.281 -7.393 1.794 1.00 0.00 A X-PLOR>ATOM 258 H42 CYT 8 -5.923 -6.963 -3.198 1.00 0.00 A X-PLOR>ATOM 259 C5 CYT 8 -5.216 -5.799 -2.265 1.00 0.00 A X-PLOR>ATOM 260 H5 CYT 8 -4.116 -4.525 0.232 1.00 0.00 A X-PLOR>ATOM 261 C2' CYT 8 -7.451 -6.211 -1.429 1.00 0.00 A X-PLOR>ATOM 262 H2' CYT 8 -6.588 -4.464 0.502 1.00 0.00 A X-PLOR>ATOM 263 O2' CYT 8 -8.012 -3.981 -1.036 1.00 0.00 A X-PLOR>ATOM 264 HO2' CYT 8 -7.512 -6.149 -0.680 1.00 0.00 A X-PLOR>ATOM 265 C3' CYT 8 -8.399 -4.617 -0.405 1.00 0.00 A X-PLOR>ATOM 266 H3' CYT 8 -7.133 -5.100 0.017 1.00 0.00 A X-PLOR>ATOM 267 O3' CYT 8 -9.278 -5.115 -1.848 1.00 0.00 A X-PLOR>ATOM 268 P URI 9 -8.743 -6.749 -0.970 1.00 0.00 A X-PLOR>ATOM 269 O1P URI 9 -9.032 -7.871 0.361 1.00 0.00 A X-PLOR>ATOM 270 O2P URI 9 -9.442 -7.630 -0.372 1.00 0.00 A X-PLOR>ATOM 271 O5' URI 9 -8.011 -4.541 3.582 1.00 0.00 A X-PLOR>ATOM 272 C5' URI 9 -10.055 -6.335 0.737 1.00 0.00 A X-PLOR>ATOM 273 H5' URI 9 -10.059 -6.009 3.256 1.00 0.00 A X-PLOR>ATOM 274 H5'' URI 9 -9.010 -5.833 3.950 1.00 0.00 A X-PLOR>ATOM 275 C4' URI 9 -11.358 -5.840 0.359 1.00 0.00 A X-PLOR>ATOM 276 H4' URI 9 -11.000 -5.230 1.710 1.00 0.00 A X-PLOR>ATOM 277 O4' URI 9 -10.802 -4.242 2.868 1.00 0.00 A X-PLOR>ATOM 278 C1' URI 9 -10.781 -4.683 0.836 1.00 0.00 A X-PLOR>ATOM 279 H1' URI 9 -10.086 -2.939 -0.386 1.00 0.00 A X-PLOR>ATOM 280 N1 URI 9 -10.024 -5.082 1.811 1.00 0.00 A X-PLOR>ATOM 281 C6 URI 9 -8.651 -5.465 0.659 1.00 0.00 A X-PLOR>ATOM 282 H6 URI 9 -8.656 -4.501 0.147 1.00 0.00 A X-PLOR>ATOM 283 C2 URI 9 -10.568 -4.154 -0.707 1.00 0.00 A X-PLOR>ATOM 284 O2 URI 9 -10.766 -4.777 -2.571 1.00 0.00 A X-PLOR>ATOM 285 N3 URI 9 -8.419 -6.229 2.412 1.00 0.00 A X-PLOR>ATOM 286 H3 URI 9 -8.589 -6.806 2.916 1.00 0.00 A X-PLOR>ATOM 287 C4 URI 9 -8.247 -5.069 1.959 1.00 0.00 A X-PLOR>ATOM 288 O4 URI 9 -8.560 -5.825 2.548 1.00 0.00 A X-PLOR>ATOM 289 C5 URI 9 -8.026 -4.741 1.622 1.00 0.00 A X-PLOR>ATOM 290 H5 URI 9 -7.095 -4.450 0.619 1.00 0.00 A X-PLOR>ATOM 291 C2' URI 9 -11.076 -4.654 1.705 1.00 0.00 A X-PLOR>ATOM 292 H2' URI 9 -11.751 -3.117 1.566 1.00 0.00 A X-PLOR>ATOM 293 O2' URI 9 -11.561 -3.836 2.326 1.00 0.00 A X-PLOR>ATOM 294 HO2' URI 9 -11.876 -5.108 -0.124 1.00 0.00 A X-PLOR>ATOM 295 C3' URI 9 -11.032 -4.170 2.856 1.00 0.00 A X-PLOR>ATOM 296 H3' URI 9 -10.837 -5.353 2.469 1.00 0.00 A X-PLOR>ATOM 297 O3' URI 9 -12.141 -4.281 0.736 1.00 0.00 A X-PLOR>ATOM 298 P CYT 10 -11.761 -5.382 4.421 1.00 0.00 A X-PLOR>ATOM 299 O1P CYT 10 -13.498 -7.107 2.322 1.00 0.00 A X-PLOR>ATOM 300 O2P CYT 10 -11.534 -6.097 4.701 1.00 0.00 A X-PLOR>ATOM 301 O5' CYT 10 -13.058 -4.983 2.295 1.00 0.00 A X-PLOR>ATOM 302 C5' CYT 10 -13.827 -4.254 3.070 1.00 0.00 A X-PLOR>ATOM 303 H5' CYT 10 -14.187 -4.140 3.674 1.00 0.00 A X-PLOR>ATOM 304 H5'' CYT 10 -12.396 -4.138 6.162 1.00 0.00 A X-PLOR>ATOM 305 C4' CYT 10 -14.188 -2.115 3.620 1.00 0.00 A X-PLOR>ATOM 306 H4' CYT 10 -14.479 -2.295 3.877 1.00 0.00 A X-PLOR>ATOM 307 O4' CYT 10 -14.309 -3.590 1.430 1.00 0.00 A X-PLOR>ATOM 308 C1' CYT 10 -14.140 -2.855 1.932 1.00 0.00 A X-PLOR>ATOM 309 H1' CYT 10 -13.518 -2.791 3.337 1.00 0.00 A X-PLOR>ATOM 310 N1 CYT 10 -13.747 -4.192 4.737 1.00 0.00 A X-PLOR>ATOM 311 C6 CYT 10 -14.822 -3.680 1.712 1.00 0.00 A X-PLOR>ATOM 312 H6 CYT 10 -12.934 -2.842 3.199 1.00 0.00 A X-PLOR>ATOM 313 C2 CYT 10 -15.838 -3.499 0.879 1.00 0.00 A X-PLOR>ATOM 314 O2 CYT 10 -15.128 -5.028 -1.131 1.00 0.00 A X-PLOR>ATOM 315 N3 CYT 10 -16.965 -1.288 -1.417 1.00 0.00 A X-PLOR>ATOM 316 C4 CYT 10 -16.414 -4.637 1.469 1.00 0.00 A X-PLOR>ATOM 317 N4 CYT 10 -16.195 -3.805 -1.735 1.00 0.00 A X-PLOR>ATOM 318 H41 CYT 10 -13.955 -3.115 6.999 1.00 0.00 A X-PLOR>ATOM 319 H42 CYT 10 -15.656 -5.636 -1.638 1.00 0.00 A X-PLOR>ATOM 320 C5 CYT 10 -15.154 -4.513 2.298 1.00 0.00 A X-PLOR>ATOM 321 H5 CYT 10 -15.113 -4.523 1.241 1.00 0.00 A X-PLOR>ATOM 322 C2' CYT 10 -13.095 -2.627 4.421 1.00 0.00 A X-PLOR>ATOM 323 H2' CYT 10 -13.119 -2.400 0.520 1.00 0.00 A X-PLOR>ATOM 324 O2' CYT 10 -13.865 -2.603 1.029 1.00 0.00 A X-PLOR>ATOM 325 HO2' CYT 10 -14.872 -2.928 1.126 1.00 0.00 A X-PLOR>ATOM 326 C3' CYT 10 -12.598 -1.575 3.584 1.00 0.00 A X-PLOR>ATOM 327 H3' CYT 10 -11.428 -1.432 4.013 1.00 0.00 A X-PLOR>ATOM 328 O3' CYT 10 -13.398 -2.544 4.546 1.00 0.00 A X-PLOR>ATOM 329 P ADE 11 -14.846 -2.091 3.512 1.00 0.00 A X-PLOR>ATOM 330 O1P ADE 11 -14.444 -1.834 5.820 1.00 0.00 A X-PLOR>ATOM 331 O2P ADE 11 -15.974 -2.477 4.093 1.00 0.00 A X-PLOR>ATOM 332 O5' ADE 11 -14.499 -1.270 2.878 1.00 0.00 A X-PLOR>ATOM 333 C5' ADE 11 -14.859 0.371 4.920 1.00 0.00 A X-PLOR>ATOM 334 H5' ADE 11 -15.805 -0.018 -0.692 1.00 0.00 A X-PLOR>ATOM 335 H5'' ADE 11 -15.089 -0.142 5.275 1.00 0.00 A X-PLOR>ATOM 336 C4' ADE 11 -15.059 0.498 3.732 1.00 0.00 A X-PLOR>ATOM 337 H4' ADE 11 -12.601 0.830 6.376 1.00 0.00 A X-PLOR>ATOM 338 O4' ADE 11 -14.702 1.163 0.867 1.00 0.00 A X-PLOR>ATOM 339 C1' ADE 11 -12.632 0.278 5.099 1.00 0.00 A X-PLOR>ATOM 340 H1' ADE 11 -13.377 0.428 2.171 1.00 0.00 A X-PLOR>ATOM 341 N9 ADE 11 -13.887 -0.497 -0.398 1.00 0.00 A X-PLOR>ATOM 342 C4 ADE 11 -15.671 -0.287 1.203 1.00 0.00 A X-PLOR>ATOM 343 N3 ADE 11 -12.699 -0.122 5.286 1.00 0.00 A X-PLOR>ATOM 344 C2 ADE 11 -14.327 1.932 3.317 1.00 0.00 A X-PLOR>ATOM 345 H2 ADE 11 -13.616 2.490 2.237 1.00 0.00 A X-PLOR>ATOM 346 N1 ADE 11 -13.754 0.338 4.583 1.00 0.00 A X-PLOR>ATOM 347 C6 ADE 11 -15.581 0.070 0.671 1.00 0.00 A X-PLOR>ATOM 348 N6 ADE 11 -13.950 0.178 6.117 1.00 0.00 A X-PLOR>ATOM 349 H61 ADE 11 -15.329 0.762 3.246 1.00 0.00 A X-PLOR>ATOM 350 H62 ADE 11 -15.409 -0.836 -1.266 1.00 0.00 A X-PLOR>ATOM 351 C5 ADE 11 -13.794 -0.679 -0.773 1.00 0.00 A X-PLOR>ATOM 352 N7 ADE 11 -13.442 -1.515 0.136 1.00 0.00 A X-PLOR>ATOM 353 C8 ADE 11 -13.857 -1.550 0.716 1.00 0.00 A X-PLOR>ATOM 354 H8 ADE 11 -11.941 -0.653 1.906 1.00 0.00 A X-PLOR>ATOM 355 C2' ADE 11 -13.723 1.800 1.500 1.00 0.00 A X-PLOR>ATOM 356 H2' ADE 11 -12.569 1.089 3.636 1.00 0.00 A X-PLOR>ATOM 357 O2' ADE 11 -14.288 2.171 2.453 1.00 0.00 A X-PLOR>ATOM 358 HO2' ADE 11 -13.619 1.736 2.098 1.00 0.00 A X-PLOR>ATOM 359 C3' ADE 11 -14.390 0.852 0.091 1.00 0.00 A X-PLOR>ATOM 360 H3' ADE 11 -13.559 1.011 -0.220 1.00 0.00 A X-PLOR>ATOM 361 O3' ADE 11 -13.421 1.601 2.718 1.00 0.00 A X-PLOR>ATOM 362 P URI 12 -13.958 3.479 1.039 1.00 0.00 A X-PLOR>ATOM 363 O1P URI 12 -14.145 2.878 3.913 1.00 0.00 A X-PLOR>ATOM 364 O2P URI 12 -13.637 4.587 3.605 1.00 0.00 A X-PLOR>ATOM 365 O5' URI 12 -11.864 4.205 4.704 1.00 0.00 A X-PLOR>ATOM 366 C5' URI 12 -11.449 5.562 4.447 1.00 0.00 A X-PLOR>ATOM 367 H5' URI 12 -11.448 4.522 4.623 1.00 0.00 A X-PLOR>ATOM 368 H5'' URI 12 -11.139 4.268 4.583 1.00 0.00 A X-PLOR>ATOM 369 C4' URI 12 -9.585 4.828 4.665 1.00 0.00 A X-PLOR>ATOM 370 H4' URI 12 -10.125 5.101 4.034 1.00 0.00 A X-PLOR>ATOM 371 O4' URI 12 -11.690 4.708 2.898 1.00 0.00 A X-PLOR>ATOM 372 C1' URI 12 -12.530 4.188 1.094 1.00 0.00 A X-PLOR>ATOM 373 H1' URI 12 -10.735 4.340 1.837 1.00 0.00 A X-PLOR>ATOM 374 N1 URI 12 -12.732 5.277 2.038 1.00 0.00 A X-PLOR>ATOM 375 C6 URI 12 -11.693 3.684 3.812 1.00 0.00 A X-PLOR>ATOM 376 H6 URI 12 -11.202 2.954 2.046 1.00 0.00 A X-PLOR>ATOM 377 C2 URI 12 -12.348 3.293 4.799 1.00 0.00 A X-PLOR>ATOM 378 O2 URI 12 -13.507 5.092 1.353 1.00 0.00 A X-PLOR>ATOM 379 N3 URI 12 -13.086 5.128 0.553 1.00 0.00 A X-PLOR>ATOM 380 H3 URI 12 -13.106 6.082 1.437 1.00 0.00 A X-PLOR>ATOM 381 C4 URI 12 -12.562 3.989 5.149 1.00 0.00 A X-PLOR>ATOM 382 O4 URI 12 -12.384 4.317 -1.090 1.00 0.00 A X-PLOR>ATOM 383 C5 URI 12 -13.393 3.938 0.404 1.00 0.00 A X-PLOR>ATOM 384 H5 URI 12 -13.535 4.078 0.055 1.00 0.00 A X-PLOR>ATOM 385 C2' URI 12 -11.289 4.996 0.701 1.00 0.00 A X-PLOR>ATOM 386 H2' URI 12 -10.634 4.603 1.945 1.00 0.00 A X-PLOR>ATOM 387 O2' URI 12 -10.768 5.491 3.001 1.00 0.00 A X-PLOR>ATOM 388 HO2' URI 12 -9.721 6.048 5.152 1.00 0.00 A X-PLOR>ATOM 389 C3' URI 12 -10.963 5.323 2.522 1.00 0.00 A X-PLOR>ATOM 390 H3' URI 12 -9.770 4.418 2.195 1.00 0.00 A X-PLOR>ATOM 391 O3' URI 12 -9.275 5.311 3.752 1.00 0.00 A X-PLOR>ATOM 392 P ADE 13 -9.501 6.954 2.338 1.00 0.00 A X-PLOR>ATOM 393 O1P ADE 13 -9.206 6.480 3.641 1.00 0.00 A X-PLOR>ATOM 394 O2P ADE 13 -10.100 7.110 3.317 1.00 0.00 A X-PLOR>ATOM 395 O5' ADE 13 -8.403 6.174 2.780 1.00 0.00 A X-PLOR>ATOM 396 C5' ADE 13 -7.641 6.850 3.379 1.00 0.00 A X-PLOR>ATOM 397 H5' ADE 13 -6.468 6.795 3.414 1.00 0.00 A X-PLOR>ATOM 398 H5'' ADE 13 -8.281 7.251 1.992 1.00 0.00 A X-PLOR>ATOM 399 C4' ADE 13 -8.550 6.412 -0.578 1.00 0.00 A X-PLOR>ATOM 400 H4' ADE 13 -8.171 5.542 0.762 1.00 0.00 A X-PLOR>ATOM 401 O4' ADE 13 -7.751 6.384 2.581 1.00 0.00 A X-PLOR>ATOM 402 C1' ADE 13 -7.729 6.497 2.084 1.00 0.00 A X-PLOR>ATOM 403 H1' ADE 13 -6.707 6.215 1.643 1.00 0.00 A X-PLOR>ATOM 404 N9 ADE 13 -8.525 7.020 1.022 1.00 0.00 A X-PLOR>ATOM 405 C4 ADE 13 -8.105 7.508 1.331 1.00 0.00 A X-PLOR>ATOM 406 N3 ADE 13 -6.284 7.175 3.609 1.00 0.00 A X-PLOR>ATOM 407 C2 ADE 13 -7.071 8.325 0.610 1.00 0.00 A X-PLOR>ATOM 408 H2 ADE 13 -4.516 6.761 2.314 1.00 0.00 A X-PLOR>ATOM 409 N1 ADE 13 -7.114 7.680 -1.251 1.00 0.00 A X-PLOR>ATOM 410 C6 ADE 13 -6.642 6.631 4.111 1.00 0.00 A X-PLOR>ATOM 411 N6 ADE 13 -7.367 9.175 0.813 1.00 0.00 A X-PLOR>ATOM 412 H61 ADE 13 -8.605 9.624 -0.377 1.00 0.00 A X-PLOR>ATOM 413 H62 ADE 13 -8.980 8.493 -2.393 1.00 0.00 A X-PLOR>ATOM 414 C5 ADE 13 -7.984 7.380 2.251 1.00 0.00 A X-PLOR>ATOM 415 N7 ADE 13 -8.751 5.774 1.925 1.00 0.00 A X-PLOR>ATOM 416 C8 ADE 13 -8.823 6.310 2.028 1.00 0.00 A X-PLOR>ATOM 417 H8 ADE 13 -9.022 4.976 0.607 1.00 0.00 A X-PLOR>ATOM 418 C2' ADE 13 -6.300 6.581 2.539 1.00 0.00 A X-PLOR>ATOM 419 H2' ADE 13 -5.462 5.407 2.241 1.00 0.00 A X-PLOR>ATOM 420 O2' ADE 13 -6.142 6.521 2.911 1.00 0.00 A X-PLOR>ATOM 421 HO2' ADE 13 -6.148 7.539 1.461 1.00 0.00 A X-PLOR>ATOM 422 C3' ADE 13 -6.854 6.313 1.270 1.00 0.00 A X-PLOR>ATOM 423 H3' ADE 13 -6.522 5.294 0.927 1.00 0.00 A X-PLOR>ATOM 424 O3' ADE 13 -7.644 6.908 -0.536 1.00 0.00 A X-PLOR>ATOM 425 P ADE 14 -7.444 8.260 -1.994 1.00 0.00 A X-PLOR>ATOM 426 O1P ADE 14 -5.069 8.383 2.105 1.00 0.00 A X-PLOR>ATOM 427 O2P ADE 14 -5.588 8.010 3.079 1.00 0.00 A X-PLOR>ATOM 428 O5' ADE 14 -5.553 6.654 1.063 1.00 0.00 A X-PLOR>ATOM 429 C5' ADE 14 -5.037 7.496 -0.237 1.00 0.00 A X-PLOR>ATOM 430 H5' ADE 14 -5.201 7.613 -0.937 1.00 0.00 A X-PLOR>ATOM 431 H5'' ADE 14 -5.149 7.764 0.668 1.00 0.00 A X-PLOR>ATOM 432 C4' ADE 14 -3.917 7.126 0.124 1.00 0.00 A X-PLOR>ATOM 433 H4' ADE 14 -4.209 6.148 -0.033 1.00 0.00 A X-PLOR>ATOM 434 O4' ADE 14 -5.422 6.577 -0.800 1.00 0.00 A X-PLOR>ATOM 435 C1' ADE 14 -4.679 7.350 1.133 1.00 0.00 A X-PLOR>ATOM 436 H1' ADE 14 -4.959 5.155 -0.472 1.00 0.00 A X-PLOR>ATOM 437 N9 ADE 14 -5.091 6.444 0.186 1.00 0.00 A X-PLOR>ATOM 438 C4 ADE 14 -5.379 6.748 -2.612 1.00 0.00 A X-PLOR>ATOM 439 N3 ADE 14 -4.978 6.210 -2.243 1.00 0.00 A X-PLOR>ATOM 440 C2 ADE 14 -4.885 6.371 -3.271 1.00 0.00 A X-PLOR>ATOM 441 H2 ADE 14 -2.691 6.335 -2.862 1.00 0.00 A X-PLOR>ATOM 442 N1 ADE 14 -3.328 7.665 -3.374 1.00 0.00 A X-PLOR>ATOM 443 C6 ADE 14 -5.706 6.888 -3.686 1.00 0.00 A X-PLOR>ATOM 444 N6 ADE 14 -3.815 8.871 -2.155 1.00 0.00 A X-PLOR>ATOM 445 H61 ADE 14 -4.560 8.957 -2.030 1.00 0.00 A X-PLOR>ATOM 446 H62 ADE 14 -5.625 7.961 -4.310 1.00 0.00 A X-PLOR>ATOM 447 C5 ADE 14 -5.372 6.996 -3.893 1.00 0.00 A X-PLOR>ATOM 448 N7 ADE 14 -6.319 5.488 -1.866 1.00 0.00 A X-PLOR>ATOM 449 C8 ADE 14 -4.802 6.506 1.554 1.00 0.00 A X-PLOR>ATOM 450 H8 ADE 14 -4.946 4.820 0.511 1.00 0.00 A X-PLOR>ATOM 451 C2' ADE 14 -5.070 7.012 -2.005 1.00 0.00 A X-PLOR>ATOM 452 H2' ADE 14 -4.315 7.733 -1.797 1.00 0.00 A X-PLOR>ATOM 453 O2' ADE 14 -4.805 7.531 -2.298 1.00 0.00 A X-PLOR>ATOM 454 HO2' ADE 14 -4.915 7.754 -1.788 1.00 0.00 A X-PLOR>ATOM 455 C3' ADE 14 -5.116 5.614 -2.858 1.00 0.00 A X-PLOR>ATOM 456 H3' ADE 14 -4.069 5.195 -2.028 1.00 0.00 A X-PLOR>ATOM 457 O3' ADE 14 -3.540 6.409 0.302 1.00 0.00 A X-PLOR>ATOM 458 P CYT 15 -2.646 8.448 -0.245 1.00 0.00 A X-PLOR>ATOM 459 O1P CYT 15 -4.331 7.486 -4.755 1.00 0.00 A X-PLOR>ATOM 460 O2P CYT 15 -4.683 7.322 -5.005 1.00 0.00 A X-PLOR>ATOM 461 O5' CYT 15 -2.792 5.604 -4.274 1.00 0.00 A X-PLOR>ATOM 462 C5' CYT 15 -1.883 6.784 -3.581 1.00 0.00 A X-PLOR>ATOM 463 H5' CYT 15 -2.727 6.288 -4.417 1.00 0.00 A X-PLOR>ATOM 464 H5'' CYT 15 -2.214 5.680 -0.730 1.00 0.00 A X-PLOR>ATOM 465 C4' CYT 15 -0.994 6.002 -2.184 1.00 0.00 A X-PLOR>ATOM 466 H4' CYT 15 -1.874 6.521 -4.287 1.00 0.00 A X-PLOR>ATOM 467 O4' CYT 15 -3.450 4.143 -4.684 1.00 0.00 A X-PLOR>ATOM 468 C1' CYT 15 -1.502 5.407 -3.272 1.00 0.00 A X-PLOR>ATOM 469 H1' CYT 15 -1.981 4.739 -2.854 1.00 0.00 A X-PLOR>ATOM 470 N1 CYT 15 -3.594 4.194 -4.108 1.00 0.00 A X-PLOR>ATOM 471 C6 CYT 15 -3.695 3.836 -3.241 1.00 0.00 A X-PLOR>ATOM 472 H6 CYT 15 -1.621 4.217 -1.376 1.00 0.00 A X-PLOR>ATOM 473 C2 CYT 15 -2.772 3.157 -4.095 1.00 0.00 A X-PLOR>ATOM 474 O2 CYT 15 -3.681 2.553 -5.030 1.00 0.00 A X-PLOR>ATOM 475 N3 CYT 15 -2.420 3.430 -1.902 1.00 0.00 A X-PLOR>ATOM 476 C4 CYT 15 -2.296 3.982 -0.318 1.00 0.00 A X-PLOR>ATOM 477 N4 CYT 15 -1.728 2.806 -0.305 1.00 0.00 A X-PLOR>ATOM 478 H41 CYT 15 -1.777 2.689 0.251 1.00 0.00 A X-PLOR>ATOM 479 H42 CYT 15 -1.246 1.504 -0.200 1.00 0.00 A X-PLOR>ATOM 480 C5 CYT 15 -2.594 4.467 -0.665 1.00 0.00 A X-PLOR>ATOM 481 H5 CYT 15 -1.730 4.141 0.392 1.00 0.00 A X-PLOR>ATOM 482 C2' CYT 15 -1.289 4.974 -3.827 1.00 0.00 A X-PLOR>ATOM 483 H2' CYT 15 -1.507 3.518 -3.490 1.00 0.00 A X-PLOR>ATOM 484 O2' CYT 15 -1.840 4.728 -3.839 1.00 0.00 A X-PLOR>ATOM 485 HO2' CYT 15 -1.784 4.329 -4.897 1.00 0.00 A X-PLOR>ATOM 486 C3' CYT 15 -2.564 4.941 -4.224 1.00 0.00 A X-PLOR>ATOM 487 H3' CYT 15 -2.199 3.606 -1.574 1.00 0.00 A X-PLOR>ATOM 488 O3' CYT 15 -1.049 4.919 -3.468 1.00 0.00 A X-PLOR>ATOM 489 P CYT 16 -0.803 6.259 -5.921 1.00 0.00 A X-PLOR>ATOM 490 O1P CYT 16 -1.076 6.052 -7.007 1.00 0.00 A X-PLOR>ATOM 491 O2P CYT 16 -1.835 5.612 -6.936 1.00 0.00 A X-PLOR>ATOM 492 O5' CYT 16 -0.255 5.134 -5.178 1.00 0.00 A X-PLOR>ATOM 493 C5' CYT 16 -0.336 3.589 -6.550 1.00 0.00 A X-PLOR>ATOM 494 H5' CYT 16 -1.383 4.342 -5.617 1.00 0.00 A X-PLOR>ATOM 495 H5'' CYT 16 -0.052 4.130 -6.147 1.00 0.00 A X-PLOR>ATOM 496 C4' CYT 16 -0.101 3.146 -6.158 1.00 0.00 A X-PLOR>ATOM 497 H4' CYT 16 -0.948 2.484 -5.968 1.00 0.00 A X-PLOR>ATOM 498 O4' CYT 16 -0.374 1.144 -6.002 1.00 0.00 A X-PLOR>ATOM 499 C1' CYT 16 -0.460 1.800 -6.038 1.00 0.00 A X-PLOR>ATOM 500 H1' CYT 16 -0.567 0.804 -4.593 1.00 0.00 A X-PLOR>ATOM 501 N1 CYT 16 -0.547 2.133 -3.653 1.00 0.00 A X-PLOR>ATOM 502 C6 CYT 16 -1.478 2.613 -3.932 1.00 0.00 A X-PLOR>ATOM 503 H6 CYT 16 -1.030 2.018 -4.025 1.00 0.00 A X-PLOR>ATOM 504 C2 CYT 16 -1.000 1.356 -2.001 1.00 0.00 A X-PLOR>ATOM 505 O2 CYT 16 -1.361 -0.025 -3.392 1.00 0.00 A X-PLOR>ATOM 506 N3 CYT 16 0.231 1.348 -1.464 1.00 0.00 A X-PLOR>ATOM 507 C4 CYT 16 -0.429 2.624 -1.606 1.00 0.00 A X-PLOR>ATOM 508 N4 CYT 16 0.109 2.994 0.011 1.00 0.00 A X-PLOR>ATOM 509 H41 CYT 16 0.327 2.563 -0.510 1.00 0.00 A X-PLOR>ATOM 510 H42 CYT 16 0.450 1.555 -0.572 1.00 0.00 A X-PLOR>ATOM 511 C5 CYT 16 -0.584 3.409 -2.022 1.00 0.00 A X-PLOR>ATOM 512 H5 CYT 16 -0.272 3.111 -1.270 1.00 0.00 A X-PLOR>ATOM 513 C2' CYT 16 -0.096 2.119 -5.148 1.00 0.00 A X-PLOR>ATOM 514 H2' CYT 16 -0.147 1.163 -3.833 1.00 0.00 A X-PLOR>ATOM 515 O2' CYT 16 0.253 1.640 -5.251 1.00 0.00 A X-PLOR>ATOM 516 HO2' CYT 16 0.324 0.510 -6.357 1.00 0.00 A X-PLOR>ATOM 517 C3' CYT 16 0.383 3.396 -5.131 1.00 0.00 A X-PLOR>ATOM 518 H3' CYT 16 0.184 3.251 -3.888 1.00 0.00 A X-PLOR>ATOM 519 O3' CYT 16 0.534 3.169 -5.902 1.00 0.00 A X-PLOR>ATOM 520 P CYT 17 1.251 3.108 -7.510 1.00 0.00 A X-PLOR>ATOM 521 O1P CYT 17 1.292 4.195 -7.559 1.00 0.00 A X-PLOR>ATOM 522 O2P CYT 17 0.746 2.722 -8.513 1.00 0.00 A X-PLOR>ATOM 523 O5' CYT 17 1.554 3.099 -6.304 1.00 0.00 A X-PLOR>ATOM 524 C5' CYT 17 1.751 0.764 -7.536 1.00 0.00 A X-PLOR>ATOM 525 H5' CYT 17 1.021 2.136 -6.480 1.00 0.00 A X-PLOR>ATOM 526 H5'' CYT 17 2.527 2.630 -6.247 1.00 0.00 A X-PLOR>ATOM 527 C4' CYT 17 1.883 0.069 -6.516 1.00 0.00 A X-PLOR>ATOM 528 H4' CYT 17 1.089 -0.032 -6.143 1.00 0.00 A X-PLOR>ATOM 529 O4' CYT 17 1.572 -1.116 -6.109 1.00 0.00 A X-PLOR>ATOM 530 C1' CYT 17 1.759 -0.967 -4.893 1.00 0.00 A X-PLOR>ATOM 531 H1' CYT 17 1.003 -1.497 -4.808 1.00 0.00 A X-PLOR>ATOM 532 N1 CYT 17 1.551 1.000 -3.921 1.00 0.00 A X-PLOR>ATOM 533 C6 CYT 17 1.189 1.058 -4.518 1.00 0.00 A X-PLOR>ATOM 534 H6 CYT 17 0.809 0.564 -3.412 1.00 0.00 A X-PLOR>ATOM 535 C2 CYT 17 1.738 -0.564 -3.054 1.00 0.00 A X-PLOR>ATOM 536 O2 CYT 17 1.666 -0.934 -3.225 1.00 0.00 A X-PLOR>ATOM 537 N3 CYT 17 2.326 1.309 -1.873 1.00 0.00 A X-PLOR>ATOM 538 C4 CYT 17 2.149 2.429 -0.900 1.00 0.00 A X-PLOR>ATOM 539 N4 CYT 17 1.648 1.566 -0.357 1.00 0.00 A X-PLOR>ATOM 540 H41 CYT 17 1.387 1.930 -1.175 1.00 0.00 A X-PLOR>ATOM 541 H42 CYT 17 2.498 1.085 -0.701 1.00 0.00 A X-PLOR>ATOM 542 C5 CYT 17 1.542 2.685 -2.564 1.00 0.00 A X-PLOR>ATOM 543 H5 CYT 17 0.938 2.097 -2.019 1.00 0.00 A X-PLOR>ATOM 544 C2' CYT 17 1.862 -0.518 -5.777 1.00 0.00 A X-PLOR>ATOM 545 H2' CYT 17 2.676 0.042 -4.163 1.00 0.00 A X-PLOR>ATOM 546 O2' CYT 17 2.058 -1.238 -4.793 1.00 0.00 A X-PLOR>ATOM 547 HO2' CYT 17 3.241 -0.592 -5.128 1.00 0.00 A X-PLOR>ATOM 548 C3' CYT 17 2.278 0.436 -6.572 1.00 0.00 A X-PLOR>ATOM 549 H3' CYT 17 2.681 1.271 -5.154 1.00 0.00 A X-PLOR>ATOM 550 O3' CYT 17 2.623 0.847 -6.168 1.00 0.00 A X-PLOR>ATOM 551 P URI 18 4.232 -0.188 -7.413 1.00 0.00 A X-PLOR>ATOM 552 O1P URI 18 3.183 -0.794 -8.584 1.00 0.00 A X-PLOR>ATOM 553 O2P URI 18 3.336 -1.080 -7.717 1.00 0.00 A X-PLOR>ATOM 554 O5' URI 18 4.211 1.114 -5.735 1.00 0.00 A X-PLOR>ATOM 555 C5' URI 18 4.039 -0.588 -6.965 1.00 0.00 A X-PLOR>ATOM 556 H5' URI 18 3.802 -0.383 -6.181 1.00 0.00 A X-PLOR>ATOM 557 H5'' URI 18 3.993 -2.085 -6.872 1.00 0.00 A X-PLOR>ATOM 558 C4' URI 18 4.974 -2.929 -6.003 1.00 0.00 A X-PLOR>ATOM 559 H4' URI 18 4.621 -2.171 -5.741 1.00 0.00 A X-PLOR>ATOM 560 O4' URI 18 4.334 -1.642 -4.679 1.00 0.00 A X-PLOR>ATOM 561 C1' URI 18 5.179 -0.905 -4.082 1.00 0.00 A X-PLOR>ATOM 562 H1' URI 18 3.609 -2.374 -2.901 1.00 0.00 A X-PLOR>ATOM 563 N1 URI 18 5.012 -1.652 -3.759 1.00 0.00 A X-PLOR>ATOM 564 C6 URI 18 3.757 1.254 -3.384 1.00 0.00 A X-PLOR>ATOM 565 H6 URI 18 3.415 -0.379 -4.370 1.00 0.00 A X-PLOR>ATOM 566 C2 URI 18 4.436 -1.570 -3.389 1.00 0.00 A X-PLOR>ATOM 567 O2 URI 18 4.750 0.700 -3.968 1.00 0.00 A X-PLOR>ATOM 568 N3 URI 18 4.830 -1.401 -2.186 1.00 0.00 A X-PLOR>ATOM 569 H3 URI 18 3.876 0.285 -0.557 1.00 0.00 A X-PLOR>ATOM 570 C4 URI 18 4.630 1.901 -2.591 1.00 0.00 A X-PLOR>ATOM 571 O4 URI 18 4.427 1.600 -0.644 1.00 0.00 A X-PLOR>ATOM 572 C5 URI 18 3.805 1.835 -3.595 1.00 0.00 A X-PLOR>ATOM 573 H5 URI 18 3.457 1.590 -1.975 1.00 0.00 A X-PLOR>ATOM 574 C2' URI 18 4.914 -1.118 -4.604 1.00 0.00 A X-PLOR>ATOM 575 H2' URI 18 5.657 -1.793 -4.293 1.00 0.00 A X-PLOR>ATOM 576 O2' URI 18 5.187 -2.147 -5.032 1.00 0.00 A X-PLOR>ATOM 577 HO2' URI 18 5.897 -2.425 -5.106 1.00 0.00 A X-PLOR>ATOM 578 C3' URI 18 5.818 -0.557 -6.173 1.00 0.00 A X-PLOR>ATOM 579 H3' URI 18 4.797 0.621 -5.041 1.00 0.00 A X-PLOR>ATOM 580 O3' URI 18 5.518 -1.529 -6.108 1.00 0.00 A X-PLOR>ATOM 581 P GUA 19 6.705 -0.412 -6.487 1.00 0.00 A X-PLOR>ATOM 582 O1P GUA 19 6.088 -2.446 -7.328 1.00 0.00 A X-PLOR>ATOM 583 O2P GUA 19 6.547 -1.907 -7.529 1.00 0.00 A X-PLOR>ATOM 584 O5' GUA 19 6.289 -0.655 -6.320 1.00 0.00 A X-PLOR>ATOM 585 C5' GUA 19 7.495 -0.789 -5.543 1.00 0.00 A X-PLOR>ATOM 586 H5' GUA 19 6.293 -1.552 -4.795 1.00 0.00 A X-PLOR>ATOM 587 H5'' GUA 19 6.981 -1.640 -4.832 1.00 0.00 A X-PLOR>ATOM 588 C4' GUA 19 7.080 -3.071 -4.224 1.00 0.00 A X-PLOR>ATOM 589 H4' GUA 19 7.266 -1.638 -5.193 1.00 0.00 A X-PLOR>ATOM 590 O4' GUA 19 7.991 -0.689 -3.603 1.00 0.00 A X-PLOR>ATOM 591 C1' GUA 19 7.770 -1.545 -3.719 1.00 0.00 A X-PLOR>ATOM 592 H1' GUA 19 7.183 -1.063 -2.887 1.00 0.00 A X-PLOR>ATOM 593 N9 GUA 19 7.508 -0.338 -3.142 1.00 0.00 A X-PLOR>ATOM 594 C4 GUA 19 7.918 1.966 -3.210 1.00 0.00 A X-PLOR>ATOM 595 N3 GUA 19 8.070 -0.412 -1.148 1.00 0.00 A X-PLOR>ATOM 596 C2 GUA 19 8.726 1.758 -1.812 1.00 0.00 A X-PLOR>ATOM 597 N2 GUA 19 8.050 -0.971 0.541 1.00 0.00 A X-PLOR>ATOM 598 H21 GUA 19 8.405 -1.155 0.098 1.00 0.00 A X-PLOR>ATOM 599 H22 GUA 19 6.947 -1.495 1.289 1.00 0.00 A X-PLOR>ATOM 600 N1 GUA 19 7.458 0.566 -1.237 1.00 0.00 A X-PLOR>ATOM 601 H1 GUA 19 6.973 1.017 0.014 1.00 0.00 A X-PLOR>ATOM 602 C6 GUA 19 7.922 1.847 -0.827 1.00 0.00 A X-PLOR>ATOM 603 O6 GUA 19 7.275 2.156 0.706 1.00 0.00 A X-PLOR>ATOM 604 C5 GUA 19 7.741 2.886 -2.105 1.00 0.00 A X-PLOR>ATOM 605 N7 GUA 19 7.431 0.899 -2.875 1.00 0.00 A X-PLOR>ATOM 606 C8 GUA 19 6.528 -1.819 -2.617 1.00 0.00 A X-PLOR>ATOM 607 H8 GUA 19 5.900 -0.566 -3.240 1.00 0.00 A X-PLOR>ATOM 608 C2' GUA 19 9.181 -2.459 -2.734 1.00 0.00 A X-PLOR>ATOM 609 H2' GUA 19 8.144 0.650 -2.958 1.00 0.00 A X-PLOR>ATOM 610 O2' GUA 19 9.208 -0.488 -3.299 1.00 0.00 A X-PLOR>ATOM 611 HO2' GUA 19 8.678 -3.419 -3.122 1.00 0.00 A X-PLOR>ATOM 612 C3' GUA 19 8.065 -0.552 -4.222 1.00 0.00 A X-PLOR>ATOM 613 H3' GUA 19 7.790 -1.047 -3.555 1.00 0.00 A X-PLOR>ATOM 614 O3' GUA 19 8.191 -3.200 -3.560 1.00 0.00 A X-PLOR>ATOM 615 P CYT 20 10.115 -2.103 -5.044 1.00 0.00 A X-PLOR>ATOM 616 O1P CYT 20 9.496 -2.432 -6.014 1.00 0.00 A X-PLOR>ATOM 617 O2P CYT 20 8.651 -2.793 -6.215 1.00 0.00 A X-PLOR>ATOM 618 O5' CYT 20 9.910 -2.732 -4.622 1.00 0.00 A X-PLOR>ATOM 619 C5' CYT 20 9.635 -4.053 -2.925 1.00 0.00 A X-PLOR>ATOM 620 H5' CYT 20 9.778 -1.782 -3.648 1.00 0.00 A X-PLOR>ATOM 621 H5'' CYT 20 10.291 -3.915 -2.785 1.00 0.00 A X-PLOR>ATOM 622 C4' CYT 20 11.252 -1.673 -3.414 1.00 0.00 A X-PLOR>ATOM 623 H4' CYT 20 11.642 -2.013 -3.240 1.00 0.00 A X-PLOR>ATOM 624 O4' CYT 20 11.070 -1.209 -2.594 1.00 0.00 A X-PLOR>ATOM 625 C1' CYT 20 10.547 -0.255 -2.104 1.00 0.00 A X-PLOR>ATOM 626 H1' CYT 20 9.373 -1.638 -1.507 1.00 0.00 A X-PLOR>ATOM 627 N1 CYT 20 10.323 -2.679 -0.936 1.00 0.00 A X-PLOR>ATOM 628 C6 CYT 20 10.316 -0.167 -2.590 1.00 0.00 A X-PLOR>ATOM 629 H6 CYT 20 9.772 -1.563 -2.715 1.00 0.00 A X-PLOR>ATOM 630 C2 CYT 20 9.743 0.329 0.017 1.00 0.00 A X-PLOR>ATOM 631 O2 CYT 20 9.975 1.137 -0.710 1.00 0.00 A X-PLOR>ATOM 632 N3 CYT 20 9.046 2.283 -0.323 1.00 0.00 A X-PLOR>ATOM 633 C4 CYT 20 8.995 2.640 -2.116 1.00 0.00 A X-PLOR>ATOM 634 N4 CYT 20 8.824 2.626 -0.701 1.00 0.00 A X-PLOR>ATOM 635 H41 CYT 20 7.369 2.935 -0.148 1.00 0.00 A X-PLOR>ATOM 636 H42 CYT 20 7.441 2.508 0.458 1.00 0.00 A X-PLOR>ATOM 637 C5 CYT 20 9.256 -0.463 -2.255 1.00 0.00 A X-PLOR>ATOM 638 H5 CYT 20 8.158 1.238 -1.442 1.00 0.00 A X-PLOR>ATOM 639 C2' CYT 20 11.265 0.435 -1.467 1.00 0.00 A X-PLOR>ATOM 640 H2' CYT 20 10.372 0.988 -1.943 1.00 0.00 A X-PLOR>ATOM 641 O2' CYT 20 10.604 -2.328 -1.438 1.00 0.00 A X-PLOR>ATOM 642 HO2' CYT 20 11.425 -0.653 -1.461 1.00 0.00 A X-PLOR>ATOM 643 C3' CYT 20 11.650 -1.474 -2.338 1.00 0.00 A X-PLOR>ATOM 644 H3' CYT 20 11.348 -1.984 -1.253 1.00 0.00 A X-PLOR>ATOM 645 O3' CYT 20 11.333 -3.061 -2.575 1.00 0.00 A X-PLOR>ATOM 646 P CYT 21 12.147 -4.496 -2.208 1.00 0.00 A X-PLOR>ATOM 647 O1P CYT 21 12.704 0.544 -4.231 1.00 0.00 A X-PLOR>ATOM 648 O2P CYT 21 13.063 -2.374 -3.593 1.00 0.00 A X-PLOR>ATOM 649 O5' CYT 21 11.980 -4.017 -0.026 1.00 0.00 A X-PLOR>ATOM 650 C5' CYT 21 12.468 -0.726 -2.912 1.00 0.00 A X-PLOR>ATOM 651 H5' CYT 21 11.259 -2.562 -0.722 1.00 0.00 A X-PLOR>ATOM 652 H5'' CYT 21 13.026 -3.058 -0.120 1.00 0.00 A X-PLOR>ATOM 653 C4' CYT 21 13.553 -1.886 -0.041 1.00 0.00 A X-PLOR>ATOM 654 H4' CYT 21 12.699 -3.191 -0.156 1.00 0.00 A X-PLOR>ATOM 655 O4' CYT 21 13.145 -0.536 -0.553 1.00 0.00 A X-PLOR>ATOM 656 C1' CYT 21 12.412 2.199 -0.563 1.00 0.00 A X-PLOR>ATOM 657 H1' CYT 21 11.404 -1.601 1.233 1.00 0.00 A X-PLOR>ATOM 658 N1 CYT 21 11.879 1.611 -1.702 1.00 0.00 A X-PLOR>ATOM 659 C6 CYT 21 11.638 0.985 -1.025 1.00 0.00 A X-PLOR>ATOM 660 H6 CYT 21 11.621 0.122 -1.052 1.00 0.00 A X-PLOR>ATOM 661 C2 CYT 21 12.672 0.517 0.800 1.00 0.00 A X-PLOR>ATOM 662 O2 CYT 21 12.628 2.236 0.686 1.00 0.00 A X-PLOR>ATOM 663 N3 CYT 21 11.131 2.606 0.220 1.00 0.00 A X-PLOR>ATOM 664 C4 CYT 21 11.230 2.453 -0.313 1.00 0.00 A X-PLOR>ATOM 665 N4 CYT 21 9.906 3.596 0.676 1.00 0.00 A X-PLOR>ATOM 666 H41 CYT 21 9.955 2.765 -0.675 1.00 0.00 A X-PLOR>ATOM 667 H42 CYT 21 8.793 3.559 0.425 1.00 0.00 A X-PLOR>ATOM 668 C5 CYT 21 11.921 1.029 -1.522 1.00 0.00 A X-PLOR>ATOM 669 H5 CYT 21 9.992 1.411 -2.627 1.00 0.00 A X-PLOR>ATOM 670 C2' CYT 21 12.440 2.362 -0.903 1.00 0.00 A X-PLOR>ATOM 671 H2' CYT 21 12.810 0.839 0.354 1.00 0.00 A X-PLOR>ATOM 672 O2' CYT 21 14.012 -0.790 0.860 1.00 0.00 A X-PLOR>ATOM 673 HO2' CYT 21 11.070 4.259 -0.322 1.00 0.00 A X-PLOR>ATOM 674 H3' CYT 21 12.940 -0.720 -1.112 1.00 0.00 A X-PLOR>ATOM 675 C3' CYT 21 13.463 1.635 -1.425 1.00 0.00 A X-PLOR>ATOM 676 O3' CYT 21 13.927 -0.033 -0.007 1.00 0.00 A X-PLOR>ATOM 677 H3T CYT 21 13.751 -1.571 0.874 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 =5609.610 grad(E)=177.531 E(BOND)=1645.790 E(ANGL)=2351.212 | | E(DIHE)=0.000 E(IMPR)=723.076 E(VDW )=28.444 E(CDIH)=35.667 | | E(NOE )=785.718 E(PLAN)=39.703 | ------------------------------------------------------------------------------- X-PLOR>evaluate ($e_minus=$ener) EVALUATE: symbol $E_MINUS set to 5609.61 (real) X-PLOR>coordinates copy end COOR: selected main coordinates copied to comp X-PLOR>vector do (x=store7) (all) SELRPN: 677 atoms have been selected out of 677 X-PLOR>vector do (y=store8) (all) SELRPN: 677 atoms have been selected out of 677 X-PLOR>vector do (z=store9) (all) SELRPN: 677 atoms have been selected out of 677 X-PLOR>energy end NBONDS: found 18162 intra-atom interactions --------------- cycle= 2 -------------------------------------------------- | Etotal =26821.214 grad(E)=202.388 E(BOND)=2659.791 E(ANGL)=7507.660 | | E(DIHE)=0.000 E(IMPR)=2070.745 E(VDW )=183.508 E(CDIH)=1186.763 | | E(NOE )=12812.380 E(PLAN)=400.368 | ------------------------------------------------------------------------------- X-PLOR>evaluate ($e_plus=$ener) EVALUATE: symbol $E_PLUS set to 26821.2 (real) X-PLOR>if ($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] : 0.00000 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 8882 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=12999.196 E(kin)=5995.592 temperature=2971.068 | | Etotal =7003.604 grad(E)=206.157 E(BOND)=1645.790 E(ANGL)=2351.212 | | E(DIHE)=0.000 E(IMPR)=723.076 E(VDW )=31.428 E(CDIH)=1426.676 | | E(NOE )=785.718 E(PLAN)=39.703 | ------------------------------------------------------------------------------- NBONDS: found 8884 intra-atom interactions NBONDS: found 8847 intra-atom interactions NBONDS: found 8829 intra-atom interactions NBONDS: found 8867 intra-atom interactions NBONDS: found 8865 intra-atom interactions NBONDS: found 8874 intra-atom interactions NBONDS: found 8872 intra-atom interactions NBONDS: found 8844 intra-atom interactions NBONDS: found 8817 intra-atom interactions NBONDS: found 8754 intra-atom interactions NBONDS: found 8714 intra-atom interactions NBONDS: found 8686 intra-atom interactions NBONDS: found 8672 intra-atom interactions NBONDS: found 8613 intra-atom interactions NBONDS: found 8575 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=11869.602 E(kin)=5935.356 temperature=2941.218 | | Etotal =5934.246 grad(E)=186.797 E(BOND)=1596.069 E(ANGL)=2552.447 | | E(DIHE)=0.000 E(IMPR)=695.132 E(VDW )=25.974 E(CDIH)=60.423 | | E(NOE )=948.568 E(PLAN)=55.633 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.997023 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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] : 0.00000 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 8563 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=11872.273 E(kin)=5935.356 temperature=2941.218 | | Etotal =5936.917 grad(E)=186.797 E(BOND)=1596.069 E(ANGL)=2552.447 | | E(DIHE)=0.000 E(IMPR)=695.132 E(VDW )=28.644 E(CDIH)=60.423 | | E(NOE )=948.568 E(PLAN)=55.633 | ------------------------------------------------------------------------------- NBONDS: found 8551 intra-atom interactions NBONDS: found 8525 intra-atom interactions NBONDS: found 8531 intra-atom interactions NBONDS: found 8507 intra-atom interactions NBONDS: found 8500 intra-atom interactions NBONDS: found 8456 intra-atom interactions NBONDS: found 8501 intra-atom interactions NBONDS: found 8468 intra-atom interactions NBONDS: found 8452 intra-atom interactions NBONDS: found 8447 intra-atom interactions NBONDS: found 8438 intra-atom interactions NBONDS: found 8446 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=11743.356 E(kin)=5734.995 temperature=2841.931 | | Etotal =6008.361 grad(E)=192.625 E(BOND)=1729.512 E(ANGL)=2373.508 | | E(DIHE)=0.000 E(IMPR)=772.224 E(VDW )=27.566 E(CDIH)=49.467 | | E(NOE )=1013.816 E(PLAN)=42.269 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.979976 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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] : 0.00000 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 8443 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=11746.192 E(kin)=5734.995 temperature=2841.931 | | Etotal =6011.197 grad(E)=192.626 E(BOND)=1729.512 E(ANGL)=2373.508 | | E(DIHE)=0.000 E(IMPR)=772.224 E(VDW )=30.402 E(CDIH)=49.467 | | E(NOE )=1013.816 E(PLAN)=42.269 | ------------------------------------------------------------------------------- NBONDS: found 8453 intra-atom interactions NBONDS: found 8455 intra-atom interactions NBONDS: found 8487 intra-atom interactions NBONDS: found 8480 intra-atom interactions NBONDS: found 8494 intra-atom interactions NBONDS: found 8484 intra-atom interactions NBONDS: found 8490 intra-atom interactions NBONDS: found 8487 intra-atom interactions NBONDS: found 8460 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=11615.304 E(kin)=5773.862 temperature=2861.191 | | Etotal =5841.441 grad(E)=195.513 E(BOND)=1682.905 E(ANGL)=2515.944 | | E(DIHE)=0.000 E(IMPR)=705.044 E(VDW )=31.909 E(CDIH)=39.941 | | E(NOE )=823.589 E(PLAN)=42.109 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00393 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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] : 0.00000 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 8408 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=11618.593 E(kin)=5773.862 temperature=2861.191 | | Etotal =5844.731 grad(E)=195.513 E(BOND)=1682.905 E(ANGL)=2515.944 | | E(DIHE)=0.000 E(IMPR)=705.044 E(VDW )=35.198 E(CDIH)=39.941 | | E(NOE )=823.589 E(PLAN)=42.109 | ------------------------------------------------------------------------------- NBONDS: found 8385 intra-atom interactions NBONDS: found 8386 intra-atom interactions NBONDS: found 8392 intra-atom interactions NBONDS: found 8345 intra-atom interactions NBONDS: found 8334 intra-atom interactions NBONDS: found 8368 intra-atom interactions NBONDS: found 8379 intra-atom interactions NBONDS: found 8370 intra-atom interactions NBONDS: found 8383 intra-atom interactions NBONDS: found 8331 intra-atom interactions NBONDS: found 8348 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=11184.429 E(kin)=5840.841 temperature=2894.382 | | Etotal =5343.588 grad(E)=188.664 E(BOND)=1651.056 E(ANGL)=2166.281 | | E(DIHE)=0.000 E(IMPR)=663.366 E(VDW )=32.116 E(CDIH)=56.673 | | E(NOE )=729.516 E(PLAN)=44.579 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.03371 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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] : 0.00000 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 8321 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=11187.722 E(kin)=5840.841 temperature=2894.382 | | Etotal =5346.881 grad(E)=188.664 E(BOND)=1651.056 E(ANGL)=2166.281 | | E(DIHE)=0.000 E(IMPR)=663.366 E(VDW )=35.409 E(CDIH)=56.673 | | E(NOE )=729.516 E(PLAN)=44.579 | ------------------------------------------------------------------------------- NBONDS: found 8290 intra-atom interactions NBONDS: found 8282 intra-atom interactions NBONDS: found 8246 intra-atom interactions NBONDS: found 8301 intra-atom interactions NBONDS: found 8323 intra-atom interactions NBONDS: found 8340 intra-atom interactions NBONDS: found 8331 intra-atom interactions NBONDS: found 8317 intra-atom interactions NBONDS: found 8313 intra-atom interactions NBONDS: found 8330 intra-atom interactions NBONDS: found 8373 intra-atom interactions NBONDS: found 8392 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=10963.415 E(kin)=5621.159 temperature=2785.520 | | Etotal =5342.256 grad(E)=183.134 E(BOND)=1615.783 E(ANGL)=2309.932 | | E(DIHE)=0.000 E(IMPR)=721.377 E(VDW )=31.718 E(CDIH)=22.106 | | E(NOE )=607.957 E(PLAN)=33.383 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01292 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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] : 0.00000 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 8431 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=10966.590 E(kin)=5621.159 temperature=2785.520 | | Etotal =5345.432 grad(E)=183.134 E(BOND)=1615.783 E(ANGL)=2309.932 | | E(DIHE)=0.000 E(IMPR)=721.377 E(VDW )=34.894 E(CDIH)=22.106 | | E(NOE )=607.957 E(PLAN)=33.383 | ------------------------------------------------------------------------------- NBONDS: found 8440 intra-atom interactions NBONDS: found 8408 intra-atom interactions NBONDS: found 8446 intra-atom interactions NBONDS: found 8406 intra-atom interactions NBONDS: found 8377 intra-atom interactions NBONDS: found 8378 intra-atom interactions NBONDS: found 8368 intra-atom interactions NBONDS: found 8363 intra-atom interactions NBONDS: found 8365 intra-atom interactions NBONDS: found 8329 intra-atom interactions NBONDS: found 8308 intra-atom interactions NBONDS: found 8325 intra-atom interactions NBONDS: found 8306 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=10487.838 E(kin)=5406.600 temperature=2679.197 | | Etotal =5081.238 grad(E)=177.027 E(BOND)=1516.446 E(ANGL)=2185.781 | | E(DIHE)=0.000 E(IMPR)=603.143 E(VDW )=32.685 E(CDIH)=54.916 | | E(NOE )=659.223 E(PLAN)=29.042 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.992295 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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] : 0.00000 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 8320 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=10491.110 E(kin)=5406.600 temperature=2679.197 | | Etotal =5084.511 grad(E)=177.027 E(BOND)=1516.446 E(ANGL)=2185.781 | | E(DIHE)=0.000 E(IMPR)=603.143 E(VDW )=35.958 E(CDIH)=54.916 | | E(NOE )=659.223 E(PLAN)=29.042 | ------------------------------------------------------------------------------- NBONDS: found 8319 intra-atom interactions NBONDS: found 8309 intra-atom interactions NBONDS: found 8347 intra-atom interactions NBONDS: found 8371 intra-atom interactions NBONDS: found 8384 intra-atom interactions NBONDS: found 8336 intra-atom interactions NBONDS: found 8354 intra-atom interactions NBONDS: found 8383 intra-atom interactions NBONDS: found 8409 intra-atom interactions NBONDS: found 8445 intra-atom interactions NBONDS: found 8531 intra-atom interactions NBONDS: found 8520 intra-atom interactions NBONDS: found 8505 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=10501.805 E(kin)=5363.408 temperature=2657.794 | | Etotal =5138.397 grad(E)=179.185 E(BOND)=1681.561 E(ANGL)=2210.554 | | E(DIHE)=0.000 E(IMPR)=528.436 E(VDW )=41.440 E(CDIH)=47.474 | | E(NOE )=593.949 E(PLAN)=34.983 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00294 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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] : 0.00000 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 8493 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=10506.104 E(kin)=5363.408 temperature=2657.794 | | Etotal =5142.696 grad(E)=179.186 E(BOND)=1681.561 E(ANGL)=2210.554 | | E(DIHE)=0.000 E(IMPR)=528.436 E(VDW )=45.739 E(CDIH)=47.474 | | E(NOE )=593.949 E(PLAN)=34.983 | ------------------------------------------------------------------------------- NBONDS: found 8436 intra-atom interactions NBONDS: found 8451 intra-atom interactions NBONDS: found 8508 intra-atom interactions NBONDS: found 8527 intra-atom interactions NBONDS: found 8522 intra-atom interactions NBONDS: found 8549 intra-atom interactions NBONDS: found 8516 intra-atom interactions NBONDS: found 8492 intra-atom interactions NBONDS: found 8473 intra-atom interactions NBONDS: found 8488 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=10481.545 E(kin)=5150.754 temperature=2552.415 | | Etotal =5330.791 grad(E)=184.838 E(BOND)=1636.576 E(ANGL)=2166.188 | | E(DIHE)=0.000 E(IMPR)=769.014 E(VDW )=43.797 E(CDIH)=47.218 | | E(NOE )=617.854 E(PLAN)=50.144 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.981698 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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] : 0.00000 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 8499 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=10486.011 E(kin)=5150.754 temperature=2552.415 | | Etotal =5335.256 grad(E)=184.839 E(BOND)=1636.576 E(ANGL)=2166.188 | | E(DIHE)=0.000 E(IMPR)=769.014 E(VDW )=48.262 E(CDIH)=47.218 | | E(NOE )=617.854 E(PLAN)=50.144 | ------------------------------------------------------------------------------- NBONDS: found 8565 intra-atom interactions NBONDS: found 8525 intra-atom interactions NBONDS: found 8517 intra-atom interactions NBONDS: found 8508 intra-atom interactions NBONDS: found 8529 intra-atom interactions NBONDS: found 8509 intra-atom interactions NBONDS: found 8493 intra-atom interactions NBONDS: found 8513 intra-atom interactions NBONDS: found 8502 intra-atom interactions NBONDS: found 8468 intra-atom interactions NBONDS: found 8439 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=10218.052 E(kin)=5025.425 temperature=2490.309 | | Etotal =5192.627 grad(E)=184.801 E(BOND)=1698.491 E(ANGL)=2109.350 | | E(DIHE)=0.000 E(IMPR)=663.867 E(VDW )=52.165 E(CDIH)=43.070 | | E(NOE )=585.984 E(PLAN)=39.700 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.976592 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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] : 0.00000 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 8425 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=10223.444 E(kin)=5025.425 temperature=2490.309 | | Etotal =5198.019 grad(E)=184.802 E(BOND)=1698.491 E(ANGL)=2109.350 | | E(DIHE)=0.000 E(IMPR)=663.867 E(VDW )=57.557 E(CDIH)=43.070 | | E(NOE )=585.984 E(PLAN)=39.700 | ------------------------------------------------------------------------------- NBONDS: found 8456 intra-atom interactions NBONDS: found 8451 intra-atom interactions NBONDS: found 8474 intra-atom interactions NBONDS: found 8442 intra-atom interactions NBONDS: found 8410 intra-atom interactions NBONDS: found 8355 intra-atom interactions NBONDS: found 8338 intra-atom interactions NBONDS: found 8332 intra-atom interactions NBONDS: found 8305 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=9988.132 E(kin)=4947.060 temperature=2451.476 | | Etotal =5041.072 grad(E)=181.704 E(BOND)=1511.465 E(ANGL)=2203.217 | | E(DIHE)=0.000 E(IMPR)=590.869 E(VDW )=60.282 E(CDIH)=79.870 | | E(NOE )=559.832 E(PLAN)=35.538 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.980590 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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] : 0.00000 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 8305 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=9994.343 E(kin)=4947.060 temperature=2451.476 | | Etotal =5047.283 grad(E)=181.705 E(BOND)=1511.465 E(ANGL)=2203.217 | | E(DIHE)=0.000 E(IMPR)=590.869 E(VDW )=66.492 E(CDIH)=79.870 | | E(NOE )=559.832 E(PLAN)=35.538 | ------------------------------------------------------------------------------- NBONDS: found 8339 intra-atom interactions NBONDS: found 8340 intra-atom interactions NBONDS: found 8391 intra-atom interactions NBONDS: found 8376 intra-atom interactions NBONDS: found 8311 intra-atom interactions NBONDS: found 8311 intra-atom interactions NBONDS: found 8280 intra-atom interactions NBONDS: found 8195 intra-atom interactions NBONDS: found 8132 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=9752.368 E(kin)=5029.206 temperature=2492.183 | | Etotal =4723.161 grad(E)=175.553 E(BOND)=1516.450 E(ANGL)=1932.290 | | E(DIHE)=0.000 E(IMPR)=597.834 E(VDW )=51.139 E(CDIH)=40.091 | | E(NOE )=544.490 E(PLAN)=40.869 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01722 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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] : 0.00000 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 8133 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=9757.487 E(kin)=5029.206 temperature=2492.183 | | Etotal =4728.280 grad(E)=175.554 E(BOND)=1516.450 E(ANGL)=1932.290 | | E(DIHE)=0.000 E(IMPR)=597.834 E(VDW )=56.258 E(CDIH)=40.091 | | E(NOE )=544.490 E(PLAN)=40.869 | ------------------------------------------------------------------------------- NBONDS: found 8142 intra-atom interactions NBONDS: found 8076 intra-atom interactions NBONDS: found 8066 intra-atom interactions NBONDS: found 7995 intra-atom interactions NBONDS: found 7955 intra-atom interactions NBONDS: found 7971 intra-atom interactions NBONDS: found 7973 intra-atom interactions NBONDS: found 7951 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=9489.436 E(kin)=5019.580 temperature=2487.413 | | Etotal =4469.856 grad(E)=171.502 E(BOND)=1407.402 E(ANGL)=1995.949 | | E(DIHE)=0.000 E(IMPR)=483.567 E(VDW )=43.057 E(CDIH)=18.480 | | E(NOE )=492.481 E(PLAN)=28.921 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.03642 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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] : 0.00000 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7945 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=9493.702 E(kin)=5019.580 temperature=2487.413 | | Etotal =4474.122 grad(E)=171.503 E(BOND)=1407.402 E(ANGL)=1995.949 | | E(DIHE)=0.000 E(IMPR)=483.567 E(VDW )=47.323 E(CDIH)=18.480 | | E(NOE )=492.481 E(PLAN)=28.921 | ------------------------------------------------------------------------------- NBONDS: found 7936 intra-atom interactions NBONDS: found 7960 intra-atom interactions NBONDS: found 7964 intra-atom interactions NBONDS: found 7971 intra-atom interactions NBONDS: found 7963 intra-atom interactions NBONDS: found 7976 intra-atom interactions NBONDS: found 7924 intra-atom interactions NBONDS: found 7874 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=9252.298 E(kin)=4639.143 temperature=2298.890 | | Etotal =4613.155 grad(E)=170.271 E(BOND)=1521.664 E(ANGL)=1960.647 | | E(DIHE)=0.000 E(IMPR)=565.789 E(VDW )=51.205 E(CDIH)=11.972 | | E(NOE )=474.824 E(PLAN)=27.053 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.978251 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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] : 0.00000 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7908 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=9257.458 E(kin)=4639.143 temperature=2298.890 | | Etotal =4618.316 grad(E)=170.272 E(BOND)=1521.664 E(ANGL)=1960.647 | | E(DIHE)=0.000 E(IMPR)=565.789 E(VDW )=56.366 E(CDIH)=11.972 | | E(NOE )=474.824 E(PLAN)=27.053 | ------------------------------------------------------------------------------- NBONDS: found 7868 intra-atom interactions NBONDS: found 7845 intra-atom interactions NBONDS: found 7899 intra-atom interactions NBONDS: found 7925 intra-atom interactions NBONDS: found 7909 intra-atom interactions NBONDS: found 7926 intra-atom interactions NBONDS: found 7983 intra-atom interactions NBONDS: found 8085 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=9132.061 E(kin)=4897.418 temperature=2426.876 | | Etotal =4234.643 grad(E)=169.479 E(BOND)=1438.538 E(ANGL)=1797.943 | | E(DIHE)=0.000 E(IMPR)=501.339 E(VDW )=56.746 E(CDIH)=28.297 | | E(NOE )=375.691 E(PLAN)=36.089 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.05516 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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] : 0.00000 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 8068 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=9137.633 E(kin)=4897.418 temperature=2426.876 | | Etotal =4240.215 grad(E)=169.479 E(BOND)=1438.538 E(ANGL)=1797.943 | | E(DIHE)=0.000 E(IMPR)=501.339 E(VDW )=62.319 E(CDIH)=28.297 | | E(NOE )=375.691 E(PLAN)=36.089 | ------------------------------------------------------------------------------- NBONDS: found 8104 intra-atom interactions NBONDS: found 8072 intra-atom interactions NBONDS: found 8098 intra-atom interactions NBONDS: found 8080 intra-atom interactions NBONDS: found 8096 intra-atom interactions NBONDS: found 8119 intra-atom interactions NBONDS: found 8110 intra-atom interactions NBONDS: found 8092 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=8961.106 E(kin)=4495.192 temperature=2227.556 | | Etotal =4465.915 grad(E)=167.776 E(BOND)=1499.422 E(ANGL)=1896.136 | | E(DIHE)=0.000 E(IMPR)=541.951 E(VDW )=56.824 E(CDIH)=17.884 | | E(NOE )=419.315 E(PLAN)=34.383 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.990025 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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] : 0.00000 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 8082 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=8966.591 E(kin)=4495.192 temperature=2227.556 | | Etotal =4471.399 grad(E)=167.776 E(BOND)=1499.422 E(ANGL)=1896.136 | | E(DIHE)=0.000 E(IMPR)=541.951 E(VDW )=62.308 E(CDIH)=17.884 | | E(NOE )=419.315 E(PLAN)=34.383 | ------------------------------------------------------------------------------- NBONDS: found 7993 intra-atom interactions NBONDS: found 7952 intra-atom interactions NBONDS: found 7904 intra-atom interactions NBONDS: found 7844 intra-atom interactions NBONDS: found 7829 intra-atom interactions NBONDS: found 7855 intra-atom interactions NBONDS: found 7895 intra-atom interactions NBONDS: found 7911 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=8760.278 E(kin)=4383.082 temperature=2172.001 | | Etotal =4377.196 grad(E)=174.593 E(BOND)=1260.812 E(ANGL)=1998.628 | | E(DIHE)=0.000 E(IMPR)=542.557 E(VDW )=54.295 E(CDIH)=28.925 | | E(NOE )=466.027 E(PLAN)=25.953 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.987273 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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] : 0.00000 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7884 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=8765.404 E(kin)=4383.082 temperature=2172.001 | | Etotal =4382.322 grad(E)=174.593 E(BOND)=1260.812 E(ANGL)=1998.628 | | E(DIHE)=0.000 E(IMPR)=542.557 E(VDW )=59.420 E(CDIH)=28.925 | | E(NOE )=466.027 E(PLAN)=25.953 | ------------------------------------------------------------------------------- NBONDS: found 7877 intra-atom interactions NBONDS: found 7874 intra-atom interactions NBONDS: found 7922 intra-atom interactions NBONDS: found 7876 intra-atom interactions NBONDS: found 7874 intra-atom interactions NBONDS: found 7854 intra-atom interactions NBONDS: found 7856 intra-atom interactions NBONDS: found 7841 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=8587.995 E(kin)=4326.960 temperature=2144.190 | | Etotal =4261.036 grad(E)=165.800 E(BOND)=1398.351 E(ANGL)=1868.514 | | E(DIHE)=0.000 E(IMPR)=501.368 E(VDW )=50.442 E(CDIH)=20.352 | | E(NOE )=404.055 E(PLAN)=17.954 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.997298 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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] : 0.00000 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7841 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=8592.544 E(kin)=4326.960 temperature=2144.190 | | Etotal =4265.585 grad(E)=165.801 E(BOND)=1398.351 E(ANGL)=1868.514 | | E(DIHE)=0.000 E(IMPR)=501.368 E(VDW )=54.991 E(CDIH)=20.352 | | E(NOE )=404.055 E(PLAN)=17.954 | ------------------------------------------------------------------------------- NBONDS: found 7794 intra-atom interactions NBONDS: found 7712 intra-atom interactions NBONDS: found 7718 intra-atom interactions NBONDS: found 7701 intra-atom interactions NBONDS: found 7666 intra-atom interactions NBONDS: found 7604 intra-atom interactions NBONDS: found 7625 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=8368.534 E(kin)=4154.291 temperature=2058.625 | | Etotal =4214.244 grad(E)=163.386 E(BOND)=1255.685 E(ANGL)=1997.391 | | E(DIHE)=0.000 E(IMPR)=471.643 E(VDW )=65.120 E(CDIH)=12.536 | | E(NOE )=389.116 E(PLAN)=22.753 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.980298 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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] : 0.00000 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7623 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=8374.899 E(kin)=4154.291 temperature=2058.625 | | Etotal =4220.608 grad(E)=163.388 E(BOND)=1255.685 E(ANGL)=1997.391 | | E(DIHE)=0.000 E(IMPR)=471.643 E(VDW )=71.485 E(CDIH)=12.536 | | E(NOE )=389.116 E(PLAN)=22.753 | ------------------------------------------------------------------------------- NBONDS: found 7670 intra-atom interactions NBONDS: found 7676 intra-atom interactions NBONDS: found 7682 intra-atom interactions NBONDS: found 7696 intra-atom interactions NBONDS: found 7615 intra-atom interactions NBONDS: found 7574 intra-atom interactions NBONDS: found 7603 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=8215.667 E(kin)=4091.347 temperature=2027.434 | | Etotal =4124.320 grad(E)=158.828 E(BOND)=1313.296 E(ANGL)=1903.224 | | E(DIHE)=0.000 E(IMPR)=470.945 E(VDW )=53.950 E(CDIH)=24.342 | | E(NOE )=328.471 E(PLAN)=30.093 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.988992 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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] : 0.00000 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7594 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=8220.591 E(kin)=4091.347 temperature=2027.434 | | Etotal =4129.244 grad(E)=158.831 E(BOND)=1313.296 E(ANGL)=1903.224 | | E(DIHE)=0.000 E(IMPR)=470.945 E(VDW )=58.874 E(CDIH)=24.342 | | E(NOE )=328.471 E(PLAN)=30.093 | ------------------------------------------------------------------------------- NBONDS: found 7575 intra-atom interactions NBONDS: found 7618 intra-atom interactions NBONDS: found 7612 intra-atom interactions NBONDS: found 7613 intra-atom interactions NBONDS: found 7563 intra-atom interactions NBONDS: found 7523 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=7998.323 E(kin)=3957.144 temperature=1960.931 | | Etotal =4041.179 grad(E)=160.579 E(BOND)=1296.067 E(ANGL)=1834.580 | | E(DIHE)=0.000 E(IMPR)=446.980 E(VDW )=53.520 E(CDIH)=12.807 | | E(NOE )=365.361 E(PLAN)=31.864 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.980465 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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] : 0.00000 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7483 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=8003.241 E(kin)=3957.144 temperature=1960.931 | | Etotal =4046.097 grad(E)=160.581 E(BOND)=1296.067 E(ANGL)=1834.580 | | E(DIHE)=0.000 E(IMPR)=446.980 E(VDW )=58.437 E(CDIH)=12.807 | | E(NOE )=365.361 E(PLAN)=31.864 | ------------------------------------------------------------------------------- NBONDS: found 7458 intra-atom interactions NBONDS: found 7450 intra-atom interactions NBONDS: found 7462 intra-atom interactions NBONDS: found 7463 intra-atom interactions NBONDS: found 7473 intra-atom interactions NBONDS: found 7499 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=7820.647 E(kin)=4002.439 temperature=1983.377 | | Etotal =3818.208 grad(E)=159.475 E(BOND)=1169.459 E(ANGL)=1695.615 | | E(DIHE)=0.000 E(IMPR)=504.303 E(VDW )=57.232 E(CDIH)=24.382 | | E(NOE )=343.940 E(PLAN)=23.277 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01712 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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] : 0.00000 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7544 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=7825.999 E(kin)=4002.439 temperature=1983.377 | | Etotal =3823.560 grad(E)=159.477 E(BOND)=1169.459 E(ANGL)=1695.615 | | E(DIHE)=0.000 E(IMPR)=504.303 E(VDW )=62.584 E(CDIH)=24.382 | | E(NOE )=343.940 E(PLAN)=23.277 | ------------------------------------------------------------------------------- NBONDS: found 7591 intra-atom interactions NBONDS: found 7628 intra-atom interactions NBONDS: found 7654 intra-atom interactions NBONDS: found 7696 intra-atom interactions NBONDS: found 7691 intra-atom interactions NBONDS: found 7711 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=7694.414 E(kin)=3900.676 temperature=1932.949 | | Etotal =3793.739 grad(E)=158.370 E(BOND)=1225.764 E(ANGL)=1679.369 | | E(DIHE)=0.000 E(IMPR)=431.596 E(VDW )=82.881 E(CDIH)=28.389 | | E(NOE )=320.365 E(PLAN)=25.373 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01734 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 23.0000 (real) X-PLOR> evaluate ($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] : 0.00000 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7661 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=7702.496 E(kin)=3900.676 temperature=1932.949 | | Etotal =3801.820 grad(E)=158.372 E(BOND)=1225.764 E(ANGL)=1679.369 | | E(DIHE)=0.000 E(IMPR)=431.596 E(VDW )=90.963 E(CDIH)=28.389 | | E(NOE )=320.365 E(PLAN)=25.373 | ------------------------------------------------------------------------------- NBONDS: found 7651 intra-atom interactions NBONDS: found 7583 intra-atom interactions NBONDS: found 7549 intra-atom interactions NBONDS: found 7515 intra-atom interactions NBONDS: found 7524 intra-atom interactions NBONDS: found 7513 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=7480.333 E(kin)=3722.030 temperature=1844.422 | | Etotal =3758.303 grad(E)=157.258 E(BOND)=1203.789 E(ANGL)=1723.688 | | E(DIHE)=0.000 E(IMPR)=400.701 E(VDW )=81.490 E(CDIH)=14.539 | | E(NOE )=289.779 E(PLAN)=44.318 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.996985 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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] : 0.00000 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7492 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=7488.220 E(kin)=3722.030 temperature=1844.422 | | Etotal =3766.190 grad(E)=157.261 E(BOND)=1203.789 E(ANGL)=1723.688 | | E(DIHE)=0.000 E(IMPR)=400.701 E(VDW )=89.377 E(CDIH)=14.539 | | E(NOE )=289.779 E(PLAN)=44.318 | ------------------------------------------------------------------------------- NBONDS: found 7533 intra-atom interactions NBONDS: found 7530 intra-atom interactions NBONDS: found 7524 intra-atom interactions NBONDS: found 7484 intra-atom interactions NBONDS: found 7511 intra-atom interactions NBONDS: found 7538 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=7272.988 E(kin)=3666.638 temperature=1816.973 | | Etotal =3606.350 grad(E)=158.029 E(BOND)=1210.806 E(ANGL)=1588.181 | | E(DIHE)=0.000 E(IMPR)=454.160 E(VDW )=65.349 E(CDIH)=15.626 | | E(NOE )=243.869 E(PLAN)=28.359 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00943 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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] : 0.00000 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7524 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=7278.793 E(kin)=3666.638 temperature=1816.973 | | Etotal =3612.155 grad(E)=158.031 E(BOND)=1210.806 E(ANGL)=1588.181 | | E(DIHE)=0.000 E(IMPR)=454.160 E(VDW )=71.153 E(CDIH)=15.626 | | E(NOE )=243.869 E(PLAN)=28.359 | ------------------------------------------------------------------------------- NBONDS: found 7545 intra-atom interactions NBONDS: found 7609 intra-atom interactions NBONDS: found 7578 intra-atom interactions NBONDS: found 7588 intra-atom interactions NBONDS: found 7530 intra-atom interactions NBONDS: found 7511 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=7052.695 E(kin)=3566.481 temperature=1767.341 | | Etotal =3486.214 grad(E)=152.557 E(BOND)=1155.996 E(ANGL)=1550.256 | | E(DIHE)=0.000 E(IMPR)=420.049 E(VDW )=55.120 E(CDIH)=2.623 | | E(NOE )=274.102 E(PLAN)=28.068 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00991 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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] : 0.00000 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7490 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=7057.253 E(kin)=3566.481 temperature=1767.341 | | Etotal =3490.772 grad(E)=152.561 E(BOND)=1155.996 E(ANGL)=1550.256 | | E(DIHE)=0.000 E(IMPR)=420.049 E(VDW )=59.678 E(CDIH)=2.623 | | E(NOE )=274.102 E(PLAN)=28.068 | ------------------------------------------------------------------------------- NBONDS: found 7479 intra-atom interactions NBONDS: found 7472 intra-atom interactions NBONDS: found 7446 intra-atom interactions NBONDS: found 7442 intra-atom interactions NBONDS: found 7413 intra-atom interactions NBONDS: found 7387 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=6893.414 E(kin)=3435.071 temperature=1702.222 | | Etotal =3458.343 grad(E)=152.316 E(BOND)=1130.292 E(ANGL)=1451.717 | | E(DIHE)=0.000 E(IMPR)=443.833 E(VDW )=45.473 E(CDIH)=18.152 | | E(NOE )=341.592 E(PLAN)=27.282 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00131 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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] : 0.00000 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7422 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=6896.844 E(kin)=3435.071 temperature=1702.222 | | Etotal =3461.773 grad(E)=152.319 E(BOND)=1130.292 E(ANGL)=1451.717 | | E(DIHE)=0.000 E(IMPR)=443.833 E(VDW )=48.904 E(CDIH)=18.152 | | E(NOE )=341.592 E(PLAN)=27.282 | ------------------------------------------------------------------------------- NBONDS: found 7386 intra-atom interactions NBONDS: found 7416 intra-atom interactions NBONDS: found 7423 intra-atom interactions NBONDS: found 7448 intra-atom interactions NBONDS: found 7429 intra-atom interactions NBONDS: found 7449 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=6616.332 E(kin)=3275.057 temperature=1622.928 | | Etotal =3341.275 grad(E)=150.199 E(BOND)=1075.600 E(ANGL)=1444.142 | | E(DIHE)=0.000 E(IMPR)=467.344 E(VDW )=52.022 E(CDIH)=2.005 | | E(NOE )=264.384 E(PLAN)=35.777 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.983593 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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] : 0.00000 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7475 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=6620.282 E(kin)=3275.057 temperature=1622.928 | | Etotal =3345.225 grad(E)=150.201 E(BOND)=1075.600 E(ANGL)=1444.142 | | E(DIHE)=0.000 E(IMPR)=467.344 E(VDW )=55.972 E(CDIH)=2.005 | | E(NOE )=264.384 E(PLAN)=35.777 | ------------------------------------------------------------------------------- NBONDS: found 7409 intra-atom interactions NBONDS: found 7429 intra-atom interactions NBONDS: found 7451 intra-atom interactions NBONDS: found 7476 intra-atom interactions NBONDS: found 7491 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=6439.948 E(kin)=3297.901 temperature=1634.249 | | Etotal =3142.046 grad(E)=147.779 E(BOND)=962.122 E(ANGL)=1401.384 | | E(DIHE)=0.000 E(IMPR)=415.599 E(VDW )=73.574 E(CDIH)=12.471 | | E(NOE )=248.308 E(PLAN)=28.588 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.02141 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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] : 0.00000 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7508 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=6446.114 E(kin)=3297.901 temperature=1634.249 | | Etotal =3148.213 grad(E)=147.778 E(BOND)=962.122 E(ANGL)=1401.384 | | E(DIHE)=0.000 E(IMPR)=415.599 E(VDW )=79.740 E(CDIH)=12.471 | | E(NOE )=248.308 E(PLAN)=28.588 | ------------------------------------------------------------------------------- NBONDS: found 7539 intra-atom interactions NBONDS: found 7491 intra-atom interactions NBONDS: found 7510 intra-atom interactions NBONDS: found 7482 intra-atom interactions NBONDS: found 7488 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=6310.393 E(kin)=3051.434 temperature=1512.114 | | Etotal =3258.959 grad(E)=146.582 E(BOND)=1067.853 E(ANGL)=1399.652 | | E(DIHE)=0.000 E(IMPR)=442.058 E(VDW )=85.191 E(CDIH)=2.298 | | E(NOE )=225.808 E(PLAN)=36.099 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.975557 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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] : 0.00000 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7530 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=6317.469 E(kin)=3051.434 temperature=1512.114 | | Etotal =3266.035 grad(E)=146.586 E(BOND)=1067.853 E(ANGL)=1399.652 | | E(DIHE)=0.000 E(IMPR)=442.058 E(VDW )=92.268 E(CDIH)=2.298 | | E(NOE )=225.808 E(PLAN)=36.099 | ------------------------------------------------------------------------------- NBONDS: found 7495 intra-atom interactions NBONDS: found 7536 intra-atom interactions NBONDS: found 7522 intra-atom interactions NBONDS: found 7531 intra-atom interactions NBONDS: found 7508 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=6141.814 E(kin)=3031.913 temperature=1502.440 | | Etotal =3109.901 grad(E)=146.790 E(BOND)=1040.070 E(ANGL)=1341.527 | | E(DIHE)=0.000 E(IMPR)=366.946 E(VDW )=84.111 E(CDIH)=10.369 | | E(NOE )=248.080 E(PLAN)=18.798 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00163 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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] : 0.00000 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7501 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=6148.851 E(kin)=3031.913 temperature=1502.440 | | Etotal =3116.938 grad(E)=146.794 E(BOND)=1040.070 E(ANGL)=1341.527 | | E(DIHE)=0.000 E(IMPR)=366.946 E(VDW )=91.148 E(CDIH)=10.369 | | E(NOE )=248.080 E(PLAN)=18.798 | ------------------------------------------------------------------------------- NBONDS: found 7547 intra-atom interactions NBONDS: found 7502 intra-atom interactions NBONDS: found 7423 intra-atom interactions NBONDS: found 7400 intra-atom interactions NBONDS: found 7395 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=5928.097 E(kin)=2947.149 temperature=1460.436 | | Etotal =2980.948 grad(E)=141.356 E(BOND)=970.761 E(ANGL)=1316.253 | | E(DIHE)=0.000 E(IMPR)=384.615 E(VDW )=67.582 E(CDIH)=4.518 | | E(NOE )=215.765 E(PLAN)=21.454 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00720 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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] : 0.00000 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7372 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=5933.212 E(kin)=2947.149 temperature=1460.436 | | Etotal =2986.063 grad(E)=141.357 E(BOND)=970.761 E(ANGL)=1316.253 | | E(DIHE)=0.000 E(IMPR)=384.615 E(VDW )=72.697 E(CDIH)=4.518 | | E(NOE )=215.765 E(PLAN)=21.454 | ------------------------------------------------------------------------------- NBONDS: found 7358 intra-atom interactions NBONDS: found 7393 intra-atom interactions NBONDS: found 7392 intra-atom interactions NBONDS: found 7388 intra-atom interactions NBONDS: found 7408 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=5742.315 E(kin)=2842.656 temperature=1408.655 | | Etotal =2899.659 grad(E)=142.036 E(BOND)=1024.390 E(ANGL)=1197.828 | | E(DIHE)=0.000 E(IMPR)=374.977 E(VDW )=82.198 E(CDIH)=7.766 | | E(NOE )=183.247 E(PLAN)=29.254 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00618 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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] : 0.00000 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7393 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=5749.077 E(kin)=2842.656 temperature=1408.655 | | Etotal =2906.421 grad(E)=142.037 E(BOND)=1024.390 E(ANGL)=1197.828 | | E(DIHE)=0.000 E(IMPR)=374.977 E(VDW )=88.959 E(CDIH)=7.766 | | E(NOE )=183.247 E(PLAN)=29.254 | ------------------------------------------------------------------------------- NBONDS: found 7379 intra-atom interactions NBONDS: found 7356 intra-atom interactions NBONDS: found 7421 intra-atom interactions NBONDS: found 7390 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=5494.036 E(kin)=2769.744 temperature=1372.525 | | Etotal =2724.292 grad(E)=134.896 E(BOND)=877.942 E(ANGL)=1142.953 | | E(DIHE)=0.000 E(IMPR)=343.691 E(VDW )=84.672 E(CDIH)=4.338 | | E(NOE )=243.985 E(PLAN)=26.710 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01668 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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] : 0.00000 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7329 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=5500.879 E(kin)=2769.744 temperature=1372.525 | | Etotal =2731.135 grad(E)=134.902 E(BOND)=877.942 E(ANGL)=1142.953 | | E(DIHE)=0.000 E(IMPR)=343.691 E(VDW )=91.516 E(CDIH)=4.338 | | E(NOE )=243.985 E(PLAN)=26.710 | ------------------------------------------------------------------------------- NBONDS: found 7307 intra-atom interactions NBONDS: found 7289 intra-atom interactions NBONDS: found 7277 intra-atom interactions NBONDS: found 7243 intra-atom interactions NBONDS: found 7235 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=5325.671 E(kin)=2499.655 temperature=1238.684 | | Etotal =2826.017 grad(E)=140.131 E(BOND)=882.175 E(ANGL)=1278.733 | | E(DIHE)=0.000 E(IMPR)=344.734 E(VDW )=88.651 E(CDIH)=5.195 | | E(NOE )=201.521 E(PLAN)=25.006 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.952834 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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] : 0.00000 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7235 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=5332.908 E(kin)=2499.655 temperature=1238.684 | | Etotal =2833.253 grad(E)=140.136 E(BOND)=882.175 E(ANGL)=1278.733 | | E(DIHE)=0.000 E(IMPR)=344.734 E(VDW )=95.887 E(CDIH)=5.195 | | E(NOE )=201.521 E(PLAN)=25.006 | ------------------------------------------------------------------------------- NBONDS: found 7263 intra-atom interactions NBONDS: found 7305 intra-atom interactions NBONDS: found 7280 intra-atom interactions NBONDS: found 7317 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=5131.044 E(kin)=2495.975 temperature=1236.861 | | Etotal =2635.069 grad(E)=134.032 E(BOND)=827.385 E(ANGL)=1195.936 | | E(DIHE)=0.000 E(IMPR)=344.306 E(VDW )=66.409 E(CDIH)=2.003 | | E(NOE )=165.475 E(PLAN)=33.554 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.989488 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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] : 0.00000 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7305 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=5135.731 E(kin)=2495.975 temperature=1236.861 | | Etotal =2639.755 grad(E)=134.033 E(BOND)=827.385 E(ANGL)=1195.936 | | E(DIHE)=0.000 E(IMPR)=344.306 E(VDW )=71.096 E(CDIH)=2.003 | | E(NOE )=165.475 E(PLAN)=33.554 | ------------------------------------------------------------------------------- NBONDS: found 7341 intra-atom interactions NBONDS: found 7349 intra-atom interactions NBONDS: found 7314 intra-atom interactions NBONDS: found 7299 intra-atom interactions NBONDS: found 7294 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=4929.065 E(kin)=2407.185 temperature=1192.861 | | Etotal =2521.880 grad(E)=131.236 E(BOND)=798.068 E(ANGL)=1082.292 | | E(DIHE)=0.000 E(IMPR)=333.351 E(VDW )=74.846 E(CDIH)=6.112 | | E(NOE )=192.981 E(PLAN)=34.231 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.994051 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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] : 0.00000 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7296 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=4934.537 E(kin)=2407.185 temperature=1192.861 | | Etotal =2527.352 grad(E)=131.241 E(BOND)=798.068 E(ANGL)=1082.292 | | E(DIHE)=0.000 E(IMPR)=333.351 E(VDW )=80.318 E(CDIH)=6.112 | | E(NOE )=192.981 E(PLAN)=34.231 | ------------------------------------------------------------------------------- NBONDS: found 7297 intra-atom interactions NBONDS: found 7353 intra-atom interactions NBONDS: found 7355 intra-atom interactions NBONDS: found 7414 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=4743.077 E(kin)=2331.115 temperature=1155.165 | | Etotal =2411.962 grad(E)=126.643 E(BOND)=769.478 E(ANGL)=1068.381 | | E(DIHE)=0.000 E(IMPR)=309.799 E(VDW )=72.321 E(CDIH)=6.092 | | E(NOE )=164.932 E(PLAN)=20.960 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00449 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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] : 0.00000 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7384 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=4748.073 E(kin)=2331.115 temperature=1155.165 | | Etotal =2416.958 grad(E)=126.652 E(BOND)=769.478 E(ANGL)=1068.381 | | E(DIHE)=0.000 E(IMPR)=309.799 E(VDW )=77.317 E(CDIH)=6.092 | | E(NOE )=164.932 E(PLAN)=20.960 | ------------------------------------------------------------------------------- NBONDS: found 7389 intra-atom interactions NBONDS: found 7426 intra-atom interactions NBONDS: found 7371 intra-atom interactions NBONDS: found 7357 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=4540.365 E(kin)=2259.667 temperature=1119.760 | | Etotal =2280.698 grad(E)=126.326 E(BOND)=783.844 E(ANGL)=961.288 | | E(DIHE)=0.000 E(IMPR)=280.366 E(VDW )=83.027 E(CDIH)=1.482 | | E(NOE )=145.916 E(PLAN)=24.775 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01796 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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] : 0.00000 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7393 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=4546.549 E(kin)=2259.667 temperature=1119.760 | | Etotal =2286.883 grad(E)=126.331 E(BOND)=783.844 E(ANGL)=961.288 | | E(DIHE)=0.000 E(IMPR)=280.366 E(VDW )=89.212 E(CDIH)=1.482 | | E(NOE )=145.916 E(PLAN)=24.775 | ------------------------------------------------------------------------------- NBONDS: found 7376 intra-atom interactions NBONDS: found 7336 intra-atom interactions NBONDS: found 7346 intra-atom interactions NBONDS: found 7370 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=4325.017 E(kin)=2087.107 temperature=1034.249 | | Etotal =2237.910 grad(E)=127.265 E(BOND)=736.809 E(ANGL)=969.314 | | E(DIHE)=0.000 E(IMPR)=293.868 E(VDW )=87.117 E(CDIH)=8.309 | | E(NOE )=122.171 E(PLAN)=20.322 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.984999 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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] : 0.00000 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7373 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=4331.498 E(kin)=2087.107 temperature=1034.249 | | Etotal =2244.391 grad(E)=127.266 E(BOND)=736.809 E(ANGL)=969.314 | | E(DIHE)=0.000 E(IMPR)=293.868 E(VDW )=93.598 E(CDIH)=8.309 | | E(NOE )=122.171 E(PLAN)=20.322 | ------------------------------------------------------------------------------- NBONDS: found 7305 intra-atom interactions NBONDS: found 7370 intra-atom interactions NBONDS: found 7330 intra-atom interactions NBONDS: found 7352 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=4152.928 E(kin)=2008.193 temperature=995.144 | | Etotal =2144.735 grad(E)=125.923 E(BOND)=653.328 E(ANGL)=968.945 | | E(DIHE)=0.000 E(IMPR)=289.648 E(VDW )=86.325 E(CDIH)=1.609 | | E(NOE )=127.272 E(PLAN)=17.607 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.995144 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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] : 0.00000 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7367 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=4159.304 E(kin)=2008.193 temperature=995.144 | | Etotal =2151.111 grad(E)=125.923 E(BOND)=653.328 E(ANGL)=968.945 | | E(DIHE)=0.000 E(IMPR)=289.648 E(VDW )=92.702 E(CDIH)=1.609 | | E(NOE )=127.272 E(PLAN)=17.607 | ------------------------------------------------------------------------------- NBONDS: found 7359 intra-atom interactions NBONDS: found 7365 intra-atom interactions NBONDS: found 7361 intra-atom interactions NBONDS: found 7357 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=4011.745 E(kin)=1923.134 temperature=952.994 | | Etotal =2088.611 grad(E)=120.576 E(BOND)=667.899 E(ANGL)=888.942 | | E(DIHE)=0.000 E(IMPR)=262.052 E(VDW )=95.030 E(CDIH)=5.542 | | E(NOE )=152.136 E(PLAN)=17.011 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00315 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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] : 0.00000 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7367 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=4018.479 E(kin)=1923.134 temperature=952.994 | | Etotal =2095.345 grad(E)=120.588 E(BOND)=667.899 E(ANGL)=888.942 | | E(DIHE)=0.000 E(IMPR)=262.052 E(VDW )=101.763 E(CDIH)=5.542 | | E(NOE )=152.136 E(PLAN)=17.011 | ------------------------------------------------------------------------------- NBONDS: found 7342 intra-atom interactions NBONDS: found 7309 intra-atom interactions NBONDS: found 7282 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=3801.935 E(kin)=1867.817 temperature=925.582 | | Etotal =1934.118 grad(E)=115.934 E(BOND)=586.158 E(ANGL)=843.441 | | E(DIHE)=0.000 E(IMPR)=270.411 E(VDW )=89.120 E(CDIH)=1.406 | | E(NOE )=125.501 E(PLAN)=18.080 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.02842 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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] : 0.00000 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7300 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=3808.300 E(kin)=1867.817 temperature=925.582 | | Etotal =1940.482 grad(E)=115.941 E(BOND)=586.158 E(ANGL)=843.441 | | E(DIHE)=0.000 E(IMPR)=270.411 E(VDW )=95.485 E(CDIH)=1.406 | | E(NOE )=125.501 E(PLAN)=18.080 | ------------------------------------------------------------------------------- NBONDS: found 7304 intra-atom interactions NBONDS: found 7319 intra-atom interactions NBONDS: found 7315 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=3598.354 E(kin)=1750.685 temperature=867.538 | | Etotal =1847.668 grad(E)=110.397 E(BOND)=601.008 E(ANGL)=780.721 | | E(DIHE)=0.000 E(IMPR)=224.882 E(VDW )=101.370 E(CDIH)=5.612 | | E(NOE )=112.661 E(PLAN)=21.414 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.02063 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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] : 0.00000 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7315 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=3605.946 E(kin)=1750.685 temperature=867.538 | | Etotal =1855.260 grad(E)=110.402 E(BOND)=601.008 E(ANGL)=780.721 | | E(DIHE)=0.000 E(IMPR)=224.882 E(VDW )=108.962 E(CDIH)=5.612 | | E(NOE )=112.661 E(PLAN)=21.414 | ------------------------------------------------------------------------------- NBONDS: found 7259 intra-atom interactions NBONDS: found 7220 intra-atom interactions NBONDS: found 7234 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=3406.232 E(kin)=1578.960 temperature=782.441 | | Etotal =1827.271 grad(E)=111.146 E(BOND)=585.749 E(ANGL)=805.607 | | E(DIHE)=0.000 E(IMPR)=221.325 E(VDW )=98.055 E(CDIH)=1.591 | | E(NOE )=95.735 E(PLAN)=19.209 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.978052 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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] : 0.00000 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7253 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=3413.559 E(kin)=1578.960 temperature=782.441 | | Etotal =1834.599 grad(E)=111.149 E(BOND)=585.749 E(ANGL)=805.607 | | E(DIHE)=0.000 E(IMPR)=221.325 E(VDW )=105.383 E(CDIH)=1.591 | | E(NOE )=95.735 E(PLAN)=19.209 | ------------------------------------------------------------------------------- NBONDS: found 7248 intra-atom interactions NBONDS: found 7257 intra-atom interactions NBONDS: found 7242 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=3180.977 E(kin)=1496.151 temperature=741.405 | | Etotal =1684.826 grad(E)=103.402 E(BOND)=493.163 E(ANGL)=757.684 | | E(DIHE)=0.000 E(IMPR)=213.858 E(VDW )=102.675 E(CDIH)=0.471 | | E(NOE )=102.845 E(PLAN)=14.130 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.988541 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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] : 0.00000 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7243 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=3188.456 E(kin)=1496.151 temperature=741.405 | | Etotal =1692.305 grad(E)=103.413 E(BOND)=493.163 E(ANGL)=757.684 | | E(DIHE)=0.000 E(IMPR)=213.858 E(VDW )=110.154 E(CDIH)=0.471 | | E(NOE )=102.845 E(PLAN)=14.130 | ------------------------------------------------------------------------------- NBONDS: found 7230 intra-atom interactions NBONDS: found 7275 intra-atom interactions NBONDS: found 7299 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=3003.540 E(kin)=1462.306 temperature=724.634 | | Etotal =1541.234 grad(E)=100.569 E(BOND)=469.102 E(ANGL)=668.577 | | E(DIHE)=0.000 E(IMPR)=184.438 E(VDW )=112.691 E(CDIH)=2.606 | | E(NOE )=79.509 E(PLAN)=24.310 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.03519 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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] : 0.00000 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7314 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=3011.782 E(kin)=1462.306 temperature=724.634 | | Etotal =1549.476 grad(E)=100.575 E(BOND)=469.102 E(ANGL)=668.577 | | E(DIHE)=0.000 E(IMPR)=184.438 E(VDW )=120.933 E(CDIH)=2.606 | | E(NOE )=79.509 E(PLAN)=24.310 | ------------------------------------------------------------------------------- NBONDS: found 7313 intra-atom interactions NBONDS: found 7262 intra-atom interactions NBONDS: found 7236 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=2811.338 E(kin)=1340.245 temperature=664.148 | | Etotal =1471.093 grad(E)=96.780 E(BOND)=450.229 E(ANGL)=632.230 | | E(DIHE)=0.000 E(IMPR)=177.138 E(VDW )=112.772 E(CDIH)=2.655 | | E(NOE )=74.560 E(PLAN)=21.510 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.02177 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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] : 0.00000 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7210 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=2819.582 E(kin)=1340.245 temperature=664.148 | | Etotal =1479.337 grad(E)=96.787 E(BOND)=450.229 E(ANGL)=632.230 | | E(DIHE)=0.000 E(IMPR)=177.138 E(VDW )=121.016 E(CDIH)=2.655 | | E(NOE )=74.560 E(PLAN)=21.510 | ------------------------------------------------------------------------------- NBONDS: found 7158 intra-atom interactions NBONDS: found 7187 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=2623.625 E(kin)=1208.507 temperature=598.866 | | Etotal =1415.118 grad(E)=92.091 E(BOND)=435.961 E(ANGL)=589.980 | | E(DIHE)=0.000 E(IMPR)=175.059 E(VDW )=115.080 E(CDIH)=5.425 | | E(NOE )=76.100 E(PLAN)=17.513 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.998110 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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] : 0.00000 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7145 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=2632.188 E(kin)=1208.507 temperature=598.866 | | Etotal =1423.681 grad(E)=92.090 E(BOND)=435.961 E(ANGL)=589.980 | | E(DIHE)=0.000 E(IMPR)=175.059 E(VDW )=123.643 E(CDIH)=5.425 | | E(NOE )=76.100 E(PLAN)=17.513 | ------------------------------------------------------------------------------- NBONDS: found 7166 intra-atom interactions NBONDS: found 7205 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=2443.418 E(kin)=1125.441 temperature=557.703 | | Etotal =1317.977 grad(E)=91.218 E(BOND)=371.836 E(ANGL)=542.174 | | E(DIHE)=0.000 E(IMPR)=159.404 E(VDW )=131.324 E(CDIH)=1.232 | | E(NOE )=94.647 E(PLAN)=17.359 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01401 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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] : 0.00000 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7190 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=2453.681 E(kin)=1125.441 temperature=557.703 | | Etotal =1328.240 grad(E)=91.224 E(BOND)=371.836 E(ANGL)=542.174 | | E(DIHE)=0.000 E(IMPR)=159.404 E(VDW )=141.588 E(CDIH)=1.232 | | E(NOE )=94.647 E(PLAN)=17.359 | ------------------------------------------------------------------------------- NBONDS: found 7212 intra-atom interactions NBONDS: found 7176 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=2228.565 E(kin)=1002.842 temperature=496.950 | | Etotal =1225.723 grad(E)=88.529 E(BOND)=357.477 E(ANGL)=510.403 | | E(DIHE)=0.000 E(IMPR)=129.775 E(VDW )=129.183 E(CDIH)=2.092 | | E(NOE )=81.743 E(PLAN)=15.051 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.993901 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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] : 0.00000 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7196 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=2238.271 E(kin)=1002.842 temperature=496.950 | | Etotal =1235.429 grad(E)=88.530 E(BOND)=357.477 E(ANGL)=510.403 | | E(DIHE)=0.000 E(IMPR)=129.775 E(VDW )=138.889 E(CDIH)=2.092 | | E(NOE )=81.743 E(PLAN)=15.051 | ------------------------------------------------------------------------------- NBONDS: found 7180 intra-atom interactions NBONDS: found 7208 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=2050.393 E(kin)=902.002 temperature=446.980 | | Etotal =1148.391 grad(E)=83.045 E(BOND)=336.865 E(ANGL)=491.783 | | E(DIHE)=0.000 E(IMPR)=114.923 E(VDW )=118.922 E(CDIH)=0.595 | | E(NOE )=71.470 E(PLAN)=13.832 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.993288 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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] : 0.00000 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7218 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=2059.164 E(kin)=902.002 temperature=446.980 | | Etotal =1157.162 grad(E)=83.044 E(BOND)=336.865 E(ANGL)=491.783 | | E(DIHE)=0.000 E(IMPR)=114.923 E(VDW )=127.692 E(CDIH)=0.595 | | E(NOE )=71.470 E(PLAN)=13.832 | ------------------------------------------------------------------------------- NBONDS: found 7225 intra-atom interactions NBONDS: found 7228 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=1841.959 E(kin)=799.878 temperature=396.373 | | Etotal =1042.081 grad(E)=77.047 E(BOND)=287.700 E(ANGL)=429.314 | | E(DIHE)=0.000 E(IMPR)=120.022 E(VDW )=130.755 E(CDIH)=0.559 | | E(NOE )=59.600 E(PLAN)=14.130 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.990933 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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] : 0.00000 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7209 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1851.911 E(kin)=799.878 temperature=396.373 | | Etotal =1052.033 grad(E)=77.056 E(BOND)=287.700 E(ANGL)=429.314 | | E(DIHE)=0.000 E(IMPR)=120.022 E(VDW )=140.707 E(CDIH)=0.559 | | E(NOE )=59.600 E(PLAN)=14.130 | ------------------------------------------------------------------------------- NBONDS: found 7224 intra-atom interactions NBONDS: found 7240 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=1653.792 E(kin)=710.244 temperature=351.956 | | Etotal =943.548 grad(E)=71.203 E(BOND)=245.886 E(ANGL)=389.883 | | E(DIHE)=0.000 E(IMPR)=105.683 E(VDW )=136.220 E(CDIH)=2.040 | | E(NOE )=51.015 E(PLAN)=12.822 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00559 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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] : 0.00000 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7230 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1664.295 E(kin)=710.244 temperature=351.956 | | Etotal =954.051 grad(E)=71.184 E(BOND)=245.886 E(ANGL)=389.883 | | E(DIHE)=0.000 E(IMPR)=105.683 E(VDW )=146.723 E(CDIH)=2.040 | | E(NOE )=51.015 E(PLAN)=12.822 | ------------------------------------------------------------------------------- NBONDS: found 7178 intra-atom interactions NBONDS: found 7186 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=1471.316 E(kin)=605.536 temperature=300.069 | | Etotal =865.780 grad(E)=68.489 E(BOND)=211.228 E(ANGL)=353.616 | | E(DIHE)=0.000 E(IMPR)=87.559 E(VDW )=140.795 E(CDIH)=1.342 | | E(NOE )=56.721 E(PLAN)=14.520 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00023 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> 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 =325.514 grad(E)=8.618 E(BOND)=12.540 E(ANGL)=109.289 | | E(DIHE)=0.000 E(IMPR)=20.250 E(VDW )=132.952 E(CDIH)=1.215 | | E(NOE )=35.698 E(PLAN)=13.571 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =288.365 grad(E)=3.670 E(BOND)=7.304 E(ANGL)=92.546 | | E(DIHE)=0.000 E(IMPR)=14.262 E(VDW )=128.902 E(CDIH)=0.522 | | E(NOE )=32.214 E(PLAN)=12.616 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0000 ----------------------- | Etotal =277.533 grad(E)=2.937 E(BOND)=6.287 E(ANGL)=88.375 | | E(DIHE)=0.000 E(IMPR)=12.390 E(VDW )=127.371 E(CDIH)=0.338 | | E(NOE )=30.710 E(PLAN)=12.061 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0001 ----------------------- | Etotal =271.337 grad(E)=2.893 E(BOND)=5.945 E(ANGL)=85.732 | | E(DIHE)=0.000 E(IMPR)=12.151 E(VDW )=124.796 E(CDIH)=0.278 | | E(NOE )=31.107 E(PLAN)=11.328 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0000 ----------------------- | Etotal =267.462 grad(E)=2.018 E(BOND)=5.603 E(ANGL)=83.611 | | E(DIHE)=0.000 E(IMPR)=11.954 E(VDW )=123.990 E(CDIH)=0.267 | | E(NOE )=31.079 E(PLAN)=10.958 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0001 ----------------------- | Etotal =264.540 grad(E)=1.789 E(BOND)=5.455 E(ANGL)=82.049 | | E(DIHE)=0.000 E(IMPR)=11.610 E(VDW )=123.096 E(CDIH)=0.299 | | E(NOE )=31.389 E(PLAN)=10.642 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0000 ----------------------- | Etotal =262.249 grad(E)=1.536 E(BOND)=5.313 E(ANGL)=80.905 | | E(DIHE)=0.000 E(IMPR)=11.239 E(VDW )=123.433 E(CDIH)=0.324 | | E(NOE )=30.600 E(PLAN)=10.436 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0001 ----------------------- | Etotal =260.016 grad(E)=1.687 E(BOND)=5.379 E(ANGL)=79.694 | | E(DIHE)=0.000 E(IMPR)=11.099 E(VDW )=123.085 E(CDIH)=0.299 | | E(NOE )=30.192 E(PLAN)=10.267 | ------------------------------------------------------------------------------- --------------- cycle= 225 ------ stepsize= 0.0000 ----------------------- | Etotal =258.253 grad(E)=1.426 E(BOND)=5.156 E(ANGL)=79.075 | | E(DIHE)=0.000 E(IMPR)=11.098 E(VDW )=122.741 E(CDIH)=0.281 | | E(NOE )=29.962 E(PLAN)=9.940 | ------------------------------------------------------------------------------- --------------- cycle= 250 ------ stepsize= 0.0001 ----------------------- | Etotal =256.514 grad(E)=1.442 E(BOND)=4.996 E(ANGL)=78.468 | | E(DIHE)=0.000 E(IMPR)=10.855 E(VDW )=122.073 E(CDIH)=0.207 | | E(NOE )=30.159 E(PLAN)=9.756 | ------------------------------------------------------------------------------- --------------- cycle= 275 ------ stepsize= 0.0000 ----------------------- | Etotal =255.375 grad(E)=0.994 E(BOND)=4.930 E(ANGL)=78.044 | | E(DIHE)=0.000 E(IMPR)=10.412 E(VDW )=122.127 E(CDIH)=0.136 | | E(NOE )=29.931 E(PLAN)=9.795 | ------------------------------------------------------------------------------- --------------- cycle= 300 ------ stepsize= 0.0001 ----------------------- | Etotal =254.250 grad(E)=0.722 E(BOND)=4.957 E(ANGL)=77.670 | | E(DIHE)=0.000 E(IMPR)=10.374 E(VDW )=121.659 E(CDIH)=0.104 | | E(NOE )=29.745 E(PLAN)=9.741 | ------------------------------------------------------------------------------- --------------- cycle= 325 ------ stepsize= 0.0000 ----------------------- | Etotal =253.491 grad(E)=0.904 E(BOND)=4.841 E(ANGL)=77.380 | | E(DIHE)=0.000 E(IMPR)=10.303 E(VDW )=121.208 E(CDIH)=0.091 | | E(NOE )=30.042 E(PLAN)=9.627 | ------------------------------------------------------------------------------- --------------- cycle= 350 ------ stepsize= 0.0001 ----------------------- | Etotal =252.892 grad(E)=0.873 E(BOND)=4.784 E(ANGL)=77.144 | | E(DIHE)=0.000 E(IMPR)=10.210 E(VDW )=120.991 E(CDIH)=0.085 | | E(NOE )=30.062 E(PLAN)=9.616 | ------------------------------------------------------------------------------- NBONDS: found 7202 intra-atom interactions --------------- cycle= 375 ------ stepsize= 0.0000 ----------------------- | Etotal =252.413 grad(E)=0.691 E(BOND)=4.796 E(ANGL)=76.899 | | E(DIHE)=0.000 E(IMPR)=10.136 E(VDW )=120.979 E(CDIH)=0.100 | | E(NOE )=29.862 E(PLAN)=9.642 | ------------------------------------------------------------------------------- --------------- cycle= 400 ------ stepsize= 0.0001 ----------------------- | Etotal =251.893 grad(E)=0.614 E(BOND)=4.842 E(ANGL)=76.399 | | E(DIHE)=0.000 E(IMPR)=10.122 E(VDW )=121.162 E(CDIH)=0.069 | | E(NOE )=29.707 E(PLAN)=9.591 | ------------------------------------------------------------------------------- --------------- cycle= 425 ------ stepsize= 0.0000 ----------------------- | Etotal =251.460 grad(E)=0.688 E(BOND)=4.830 E(ANGL)=76.169 | | E(DIHE)=0.000 E(IMPR)=10.150 E(VDW )=121.169 E(CDIH)=0.065 | | E(NOE )=29.574 E(PLAN)=9.504 | ------------------------------------------------------------------------------- --------------- cycle= 450 ------ stepsize= 0.0001 ----------------------- | Etotal =250.975 grad(E)=0.497 E(BOND)=4.794 E(ANGL)=76.013 | | E(DIHE)=0.000 E(IMPR)=10.104 E(VDW )=121.102 E(CDIH)=0.071 | | E(NOE )=29.511 E(PLAN)=9.380 | ------------------------------------------------------------------------------- --------------- cycle= 475 ------ stepsize= 0.0000 ----------------------- | Etotal =250.581 grad(E)=0.663 E(BOND)=4.776 E(ANGL)=75.882 | | E(DIHE)=0.000 E(IMPR)=10.084 E(VDW )=120.802 E(CDIH)=0.110 | | E(NOE )=29.625 E(PLAN)=9.302 | ------------------------------------------------------------------------------- --------------- cycle= 500 ------ stepsize= 0.0001 ----------------------- | Etotal =250.195 grad(E)=0.619 E(BOND)=4.777 E(ANGL)=75.743 | | E(DIHE)=0.000 E(IMPR)=10.139 E(VDW )=120.799 E(CDIH)=0.152 | | E(NOE )=29.431 E(PLAN)=9.154 | ------------------------------------------------------------------------------- --------------- cycle= 525 ------ stepsize= 0.0000 ----------------------- | Etotal =249.859 grad(E)=0.594 E(BOND)=4.746 E(ANGL)=75.626 | | E(DIHE)=0.000 E(IMPR)=10.131 E(VDW )=120.865 E(CDIH)=0.151 | | E(NOE )=29.291 E(PLAN)=9.049 | ------------------------------------------------------------------------------- --------------- cycle= 550 ------ stepsize= 0.0001 ----------------------- | Etotal =249.514 grad(E)=0.718 E(BOND)=4.715 E(ANGL)=75.419 | | E(DIHE)=0.000 E(IMPR)=10.137 E(VDW )=121.033 E(CDIH)=0.121 | | E(NOE )=29.127 E(PLAN)=8.962 | ------------------------------------------------------------------------------- --------------- cycle= 575 ------ stepsize= 0.0000 ----------------------- | Etotal =249.204 grad(E)=0.596 E(BOND)=4.748 E(ANGL)=75.190 | | E(DIHE)=0.000 E(IMPR)=10.108 E(VDW )=121.205 E(CDIH)=0.105 | | E(NOE )=28.944 E(PLAN)=8.905 | ------------------------------------------------------------------------------- --------------- cycle= 600 ------ stepsize= 0.0001 ----------------------- | Etotal =248.908 grad(E)=0.440 E(BOND)=4.780 E(ANGL)=75.161 | | E(DIHE)=0.000 E(IMPR)=10.088 E(VDW )=121.194 E(CDIH)=0.114 | | E(NOE )=28.748 E(PLAN)=8.824 | ------------------------------------------------------------------------------- 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 $RMS_BOND set to 0.167153E-02 (real) X-PLOR>evaluate ($v_bond=$violations) EVALUATE: symbol $V_BOND set to 0.000000E+00 (real) X-PLOR>print threshold=5 angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 0 RMS deviation= 0.610 X-PLOR>evaluate ($rms_angl=$result) EVALUATE: symbol $RMS_ANGL set to 0.609677 (real) X-PLOR>evaluate ($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 $V_DIHE set to 0.000000E+00 (real) X-PLOR>print threshold=5 impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 0 RMS deviation= 0.299 X-PLOR>evaluate ($rms_impr=$result) EVALUATE: symbol $RMS_IMPR set to 0.299280 (real) X-PLOR>evaluate ($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 $RMS_NOE set to 0.176008E-01 (real) X-PLOR>evaluate ($v_noe=$violations) EVALUATE: symbol $V_NOE set to 0.000000E+00 (real) X-PLOR>print threshold=5 cdih Total number of dihedral angle restraints= 203 overall scale = 800.0000 Number of dihedral angle restraints= 203 Number of violations greater than 5.000: 0 RMS deviation= 0.048 X-PLOR>evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.479321E-01 (real) X-PLOR>evaluate ($v_cdih=$violations) EVALUATE: symbol $V_CDIH set to 0.000000E+00 (real) X-PLOR> X-PLOR>set echo=off message=off end Energy: bond 4.77988, angle 75.1605, dihedral 0, improper 10.0879, NOE 28.7483, c-dihedral 0.113657, planar 8.82426, VdW 121.194, total 248.908 RMSD: bond 1.671527E-03, angle 0.609677, dihedral 0, improper 0.29928, NOE 1.76008E-02, c-dihedral 4.793214E-02 Violations: bond 0, angle 0, dihedral 0, improper 0, NOE 0, c-dihedral 0 Handedness -1, enantiomer discrimination 26821.2:5609.61 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= 467.9715 s X-PLOR: entry time at 18:25:49 16-Aug-96 X-PLOR: exit time at 18:33:46 16-Aug-96