X-PLOR: V3.840 user: on: Alpha/OSF at: 17-Aug-96 18:41:50 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=127336.275878906 SET> end ! Use 'xplor -s' X-PLOR> X-PLOR>set echo=off message=off end ! Normal use REMARKS FILENAME="/sgi/people/dcs/ws/xplor/italy2.4x/rsf.inp" REMARKS DATE:27-Apr-96 13:37:21 created by user: XPLOR: current counts (number in parenthesis is maximum) NATOM= 677(MAXA= 96000) NBOND= 728(MAXB= 96000) NTHETA= 1299(MAXT= 144000) NGRP= 218(MAXGRP= 96000) NPHI= 0(MAXP= 180000) NIMPHI= 461(MAXIMP= 96000) NDON= 68(MAXPAD= 24000) NACC= 105(MAXPAD= 24000) NNB= 63(MAXNB= 18000) NOE: allocating space for 1000 restraints. XREFIN: allocating space for 300 assignments. X-PLOR> X-PLOR>vector do (fbeta=10) (all) ! Friction coeff. for MD heatbath, in 1/ps. SELRPN: 677 atoms have been selected out of 677 X-PLOR>vector do (mass=100) (all) ! Uniform heavy masses to speed MD. SELRPN: 677 atoms have been selected out of 677 X-PLOR> X-PLOR>noe ! Parameters for NOE effective energy term. NOE> ceiling=1000 NOE> averaging * cent NOE> potential * square NOE> sqconstant * 1 NOE> sqexponent * 2 NOE> scale * 100 ! Constant NOE scale throughout the protocol. NOE>end X-PLOR> X-PLOR>parameter ! Parameters for the repulsive energy term. PARRDR> nbonds NBDSET> repel=0.5 ! Initial value for repel--modified later. NBDSET> rexp=2 NBDSET> irexp=2 NBDSET> rcon=1 NBDSET> nbxmod=-2 ! Initial value for nbxmod--modified later. NBDSET> wmin=0.01 NBDSET> cutnb=4.5 NBDSET> ctonnb=2.99 NBDSET> ctofnb=3 NBDSET> tolerance=0.5 NBDSET> end PARRDR>end X-PLOR> X-PLOR>! Test for the correct enantiomer; if you want to bypass this test because X-PLOR>! the substructures were tested previously, simply remove the -1 from the X-PLOR>! next statement. X-PLOR> X-PLOR>for $image in (1 -1) loop imag FOR LOOP: symbol IMAGE set to 1.00000 (real) X-PLOR> X-PLOR> coordinates initialize end COOR: selected main coordinates initialized X-PLOR> coordinates @dg.pdb ! END in PDB file ASSFIL: file /csb/pbm/0/dcs/ws/xplor/italy2/dg.pdb opened. COOR>REMARK FILENAME="/csb/pbm/0/dcs/ws/xplor/italy2/dg.pdb" COOR>REMARK DATE:17-Aug-96 18:41:48 created by user: COOR>ATOM 1 P GUA 1 14.425 5.332 4.817 1.00 0.00 A COOR>ATOM 2 O1P GUA 1 11.811 3.993 9.345 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 = 2.6068 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.7411 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.2635 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.4454 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.3052 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.1721 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.2759 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.0738 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.9133 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.9718 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.6088 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.5500 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.1638 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.5168 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.2673 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.3265 R.m.s. diff. between fitted set and comp. set for selected atoms = 1.8863 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.1807 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.6815 R.m.s. diff. between fitted set and comp. set for selected atoms = 1.9628 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.7272 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 14739 intra-atom interactions NBONDS: found 14814 intra-atom interactions NBONDS: found 14955 intra-atom interactions NBONDS: found 15060 intra-atom interactions NBONDS: found 15239 intra-atom interactions NBONDS: found 15334 intra-atom interactions NBONDS: found 15490 intra-atom interactions --------------- cycle= 10 ------ stepsize= 0.0002 ----------------------- | Etotal =120347.816 grad(E)=441.219 E(BOND)=20417.002 E(VDW )=10718.764 | | E(CDIH)=4604.781 E(NOE )=83987.723 E(PLAN)=619.547 | ------------------------------------------------------------------------------- NBONDS: found 15583 intra-atom interactions NBONDS: found 15672 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0001 ----------------------- | Etotal =66372.583 grad(E)=188.463 E(BOND)=4905.829 E(VDW )=8002.306 | | E(CDIH)=3445.365 E(NOE )=49559.075 E(PLAN)=460.009 | ------------------------------------------------------------------------------- NBONDS: found 15757 intra-atom interactions NBONDS: found 15773 intra-atom interactions --------------- cycle= 30 ------ stepsize= 0.0002 ----------------------- | Etotal =48712.599 grad(E)=141.542 E(BOND)=2463.000 E(VDW )=6440.332 | | E(CDIH)=3069.673 E(NOE )=36411.096 E(PLAN)=328.497 | ------------------------------------------------------------------------------- NBONDS: found 15775 intra-atom interactions NBONDS: found 15781 intra-atom interactions --------------- cycle= 40 ------ stepsize= 0.0001 ----------------------- | Etotal =38613.213 grad(E)=85.451 E(BOND)=1516.123 E(VDW )=4821.827 | | E(CDIH)=2828.325 E(NOE )=29120.571 E(PLAN)=326.368 | ------------------------------------------------------------------------------- NBONDS: found 15735 intra-atom interactions NBONDS: found 15684 intra-atom interactions --------------- cycle= 50 ------ stepsize= 0.0000 ----------------------- | Etotal =33413.390 grad(E)=88.962 E(BOND)=1330.642 E(VDW )=3660.551 | | E(CDIH)=3152.360 E(NOE )=24917.345 E(PLAN)=352.492 | ------------------------------------------------------------------------------- NBONDS: found 15625 intra-atom interactions --------------- cycle= 60 ------ stepsize= 0.0000 ----------------------- | Etotal =28878.948 grad(E)=66.622 E(BOND)=971.276 E(VDW )=2759.076 | | E(CDIH)=2678.511 E(NOE )=22144.422 E(PLAN)=325.664 | ------------------------------------------------------------------------------- NBONDS: found 15233 intra-atom interactions NBONDS: found 15502 intra-atom interactions --------------- cycle= 70 ------ stepsize= 0.0000 ----------------------- | Etotal =25941.035 grad(E)=62.316 E(BOND)=973.078 E(VDW )=2515.182 | | E(CDIH)=2661.784 E(NOE )=19510.525 E(PLAN)=280.465 | ------------------------------------------------------------------------------- NBONDS: found 15394 intra-atom interactions NBONDS: found 15285 intra-atom interactions --------------- cycle= 80 ------ stepsize= 0.0000 ----------------------- | Etotal =22923.196 grad(E)=56.891 E(BOND)=716.068 E(VDW )=2194.067 | | E(CDIH)=2723.214 E(NOE )=17050.293 E(PLAN)=239.555 | ------------------------------------------------------------------------------- NBONDS: found 15206 intra-atom interactions --------------- cycle= 90 ------ stepsize= -0.0001 ----------------------- | Etotal =21010.644 grad(E)=46.018 E(BOND)=591.028 E(VDW )=1948.498 | | E(CDIH)=2677.499 E(NOE )=15557.688 E(PLAN)=235.932 | ------------------------------------------------------------------------------- NBONDS: found 15135 intra-atom interactions --------------- cycle= 100 ------ stepsize= 0.0000 ----------------------- | Etotal =19803.906 grad(E)=58.854 E(BOND)=471.776 E(VDW )=1752.628 | | E(CDIH)=2513.604 E(NOE )=14832.409 E(PLAN)=233.488 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= 0.0000 ----------------------- | Etotal =19798.273 grad(E)=58.032 E(BOND)=456.561 E(VDW )=1754.845 | | E(CDIH)=2513.241 E(NOE )=14840.115 E(PLAN)=233.510 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= 0.0000 ----------------------- | Etotal =19608.087 grad(E)=40.365 E(BOND)=459.885 E(VDW )=1756.051 | | E(CDIH)=2315.011 E(NOE )=14843.613 E(PLAN)=233.527 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= 0.0000 ----------------------- | Etotal =19607.939 grad(E)=40.356 E(BOND)=459.827 E(VDW )=1756.030 | | E(CDIH)=2315.002 E(NOE )=14843.553 E(PLAN)=233.526 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= 0.0000 ----------------------- | Etotal =19607.937 grad(E)=40.356 E(BOND)=459.827 E(VDW )=1756.030 | | E(CDIH)=2315.002 E(NOE )=14843.552 E(PLAN)=233.526 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0000 ----------------------- | Etotal =19607.936 grad(E)=40.356 E(BOND)=459.826 E(VDW )=1756.029 | | E(CDIH)=2315.002 E(NOE )=14843.552 E(PLAN)=233.526 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= 0.0000 ----------------------- | Etotal =19607.935 grad(E)=40.356 E(BOND)=459.826 E(VDW )=1756.029 | | E(CDIH)=2315.002 E(NOE )=14843.552 E(PLAN)=233.526 | ------------------------------------------------------------------------------- %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 15133 intra-atom interactions NBONDS: found 15008 intra-atom interactions --------------- cycle= 10 ------ stepsize= 0.0001 ----------------------- | Etotal =119434.140 grad(E)=367.539 E(BOND)=13687.668 E(ANGL)=77665.851 | | E(VDW )=3622.191 E(CDIH)=4072.202 E(NOE )=19905.464 E(PLAN)=480.765 | ------------------------------------------------------------------------------- NBONDS: found 14941 intra-atom interactions NBONDS: found 14921 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0001 ----------------------- | Etotal =81358.046 grad(E)=204.212 E(BOND)=5854.383 E(ANGL)=40963.233 | | E(VDW )=4587.249 E(CDIH)=4221.147 E(NOE )=25221.458 E(PLAN)=510.578 | ------------------------------------------------------------------------------- NBONDS: found 14910 intra-atom interactions NBONDS: found 14957 intra-atom interactions --------------- cycle= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =64843.886 grad(E)=133.832 E(BOND)=3529.461 E(ANGL)=27513.041 | | E(VDW )=4136.963 E(CDIH)=4308.412 E(NOE )=24834.557 E(PLAN)=521.452 | ------------------------------------------------------------------------------- NBONDS: found 14878 intra-atom interactions --------------- cycle= 40 ------ stepsize= 0.0001 ----------------------- | Etotal =57722.667 grad(E)=94.749 E(BOND)=3027.962 E(ANGL)=22525.725 | | E(VDW )=3644.406 E(CDIH)=4158.846 E(NOE )=23857.892 E(PLAN)=507.837 | ------------------------------------------------------------------------------- NBONDS: found 14773 intra-atom interactions NBONDS: found 14672 intra-atom interactions --------------- cycle= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =52902.685 grad(E)=87.304 E(BOND)=2635.278 E(ANGL)=19258.282 | | E(VDW )=3318.222 E(CDIH)=4058.886 E(NOE )=23122.657 E(PLAN)=509.361 | ------------------------------------------------------------------------------- NBONDS: found 14642 intra-atom interactions --------------- cycle= 60 ------ stepsize= 0.0001 ----------------------- | Etotal =49656.766 grad(E)=56.814 E(BOND)=2230.808 E(ANGL)=17593.865 | | E(VDW )=2974.211 E(CDIH)=4075.497 E(NOE )=22268.303 E(PLAN)=514.082 | ------------------------------------------------------------------------------- NBONDS: found 14564 intra-atom interactions NBONDS: found 14509 intra-atom interactions --------------- cycle= 70 ------ stepsize= 0.0001 ----------------------- | Etotal =46610.017 grad(E)=66.743 E(BOND)=1929.131 E(ANGL)=15955.917 | | E(VDW )=2751.613 E(CDIH)=4183.888 E(NOE )=21266.324 E(PLAN)=523.145 | ------------------------------------------------------------------------------- NBONDS: found 14458 intra-atom interactions NBONDS: found 14400 intra-atom interactions --------------- cycle= 80 ------ stepsize= 0.0001 ----------------------- | Etotal =44339.478 grad(E)=65.816 E(BOND)=1808.845 E(ANGL)=14541.537 | | E(VDW )=2568.556 E(CDIH)=4213.908 E(NOE )=20683.475 E(PLAN)=523.156 | ------------------------------------------------------------------------------- NBONDS: found 14340 intra-atom interactions --------------- cycle= 90 ------ stepsize= 0.0001 ----------------------- | Etotal =42927.794 grad(E)=43.844 E(BOND)=1617.400 E(ANGL)=13547.931 | | E(VDW )=2476.942 E(CDIH)=4247.323 E(NOE )=20507.012 E(PLAN)=531.186 | ------------------------------------------------------------------------------- NBONDS: found 14272 intra-atom interactions --------------- cycle= 100 ------ stepsize= 0.0001 ----------------------- | Etotal =41423.157 grad(E)=46.391 E(BOND)=1517.784 E(ANGL)=12633.019 | | E(VDW )=2432.465 E(CDIH)=4255.445 E(NOE )=20042.976 E(PLAN)=541.468 | ------------------------------------------------------------------------------- NBONDS: found 14217 intra-atom interactions --------------- cycle= 110 ------ stepsize= 0.0001 ----------------------- | Etotal =40362.033 grad(E)=33.217 E(BOND)=1382.902 E(ANGL)=12241.895 | | E(VDW )=2388.566 E(CDIH)=4158.861 E(NOE )=19648.728 E(PLAN)=541.081 | ------------------------------------------------------------------------------- NBONDS: found 14159 intra-atom interactions --------------- cycle= 120 ------ stepsize= 0.0001 ----------------------- | Etotal =39444.290 grad(E)=45.245 E(BOND)=1361.943 E(ANGL)=12031.993 | | E(VDW )=2311.991 E(CDIH)=4031.125 E(NOE )=19184.121 E(PLAN)=523.118 | ------------------------------------------------------------------------------- NBONDS: found 14040 intra-atom interactions --------------- cycle= 130 ------ stepsize= 0.0001 ----------------------- | Etotal =38589.741 grad(E)=39.158 E(BOND)=1284.446 E(ANGL)=11750.349 | | E(VDW )=2197.161 E(CDIH)=3983.563 E(NOE )=18879.021 E(PLAN)=495.201 | ------------------------------------------------------------------------------- NBONDS: found 13965 intra-atom interactions NBONDS: found 13861 intra-atom interactions --------------- cycle= 140 ------ stepsize= 0.0001 ----------------------- | Etotal =37808.361 grad(E)=43.111 E(BOND)=1246.630 E(ANGL)=11560.491 | | E(VDW )=2184.262 E(CDIH)=3929.467 E(NOE )=18419.305 E(PLAN)=468.205 | ------------------------------------------------------------------------------- NBONDS: found 13747 intra-atom interactions --------------- cycle= 150 ------ stepsize= 0.0001 ----------------------- | Etotal =37028.373 grad(E)=30.759 E(BOND)=1224.537 E(ANGL)=11402.862 | | E(VDW )=2100.261 E(CDIH)=3876.930 E(NOE )=17980.510 E(PLAN)=443.272 | ------------------------------------------------------------------------------- NBONDS: found 13635 intra-atom interactions --------------- cycle= 160 ------ stepsize= 0.0001 ----------------------- | Etotal =36271.690 grad(E)=33.468 E(BOND)=1162.347 E(ANGL)=11337.795 | | E(VDW )=1924.255 E(CDIH)=3792.990 E(NOE )=17653.913 E(PLAN)=400.390 | ------------------------------------------------------------------------------- NBONDS: found 13464 intra-atom interactions --------------- cycle= 170 ------ stepsize= 0.0001 ----------------------- | Etotal =35592.951 grad(E)=36.904 E(BOND)=1149.939 E(ANGL)=11340.572 | | E(VDW )=1778.898 E(CDIH)=3686.627 E(NOE )=17285.557 E(PLAN)=351.357 | ------------------------------------------------------------------------------- NBONDS: found 13340 intra-atom interactions --------------- cycle= 180 ------ stepsize= 0.0001 ----------------------- | Etotal =34970.664 grad(E)=30.255 E(BOND)=1151.476 E(ANGL)=11250.168 | | E(VDW )=1739.907 E(CDIH)=3610.503 E(NOE )=16895.807 E(PLAN)=322.803 | ------------------------------------------------------------------------------- NBONDS: found 13227 intra-atom interactions --------------- cycle= 190 ------ stepsize= 0.0001 ----------------------- | Etotal =34390.703 grad(E)=31.708 E(BOND)=1128.254 E(ANGL)=11069.953 | | E(VDW )=1739.152 E(CDIH)=3574.545 E(NOE )=16569.067 E(PLAN)=309.731 | ------------------------------------------------------------------------------- NBONDS: found 13154 intra-atom interactions NBONDS: found 13038 intra-atom interactions --------------- cycle= 200 ------ stepsize= 0.0001 ----------------------- | Etotal =33812.065 grad(E)=34.552 E(BOND)=1064.185 E(ANGL)=11085.018 | | E(VDW )=1668.807 E(CDIH)=3492.666 E(NOE )=16198.141 E(PLAN)=303.250 | ------------------------------------------------------------------------------- NBONDS: found 12902 intra-atom interactions --------------- cycle= 210 ------ stepsize= 0.0001 ----------------------- | Etotal =33154.072 grad(E)=35.641 E(BOND)=1100.100 E(ANGL)=11152.041 | | E(VDW )=1457.965 E(CDIH)=3400.726 E(NOE )=15738.364 E(PLAN)=304.876 | ------------------------------------------------------------------------------- NBONDS: found 12862 intra-atom interactions --------------- cycle= 220 ------ stepsize= 0.0001 ----------------------- | Etotal =32630.152 grad(E)=27.404 E(BOND)=1014.905 E(ANGL)=11117.772 | | E(VDW )=1314.833 E(CDIH)=3357.690 E(NOE )=15518.067 E(PLAN)=306.885 | ------------------------------------------------------------------------------- NBONDS: found 12775 intra-atom interactions --------------- cycle= 230 ------ stepsize= 0.0001 ----------------------- | Etotal =31963.401 grad(E)=29.576 E(BOND)=1037.213 E(ANGL)=10771.181 | | E(VDW )=1227.682 E(CDIH)=3370.873 E(NOE )=15218.018 E(PLAN)=338.433 | ------------------------------------------------------------------------------- NBONDS: found 12649 intra-atom interactions --------------- cycle= 240 ------ stepsize= 0.0001 ----------------------- | Etotal =31130.314 grad(E)=32.085 E(BOND)=1020.836 E(ANGL)=10266.539 | | E(VDW )=1193.406 E(CDIH)=3353.691 E(NOE )=14929.163 E(PLAN)=366.678 | ------------------------------------------------------------------------------- NBONDS: found 12558 intra-atom interactions NBONDS: found 12452 intra-atom interactions --------------- cycle= 250 ------ stepsize= 0.0001 ----------------------- | Etotal =30423.824 grad(E)=41.805 E(BOND)=1025.454 E(ANGL)=10240.077 | | E(VDW )=1130.678 E(CDIH)=3349.232 E(NOE )=14353.368 E(PLAN)=325.015 | ------------------------------------------------------------------------------- NBONDS: found 12390 intra-atom interactions --------------- cycle= 260 ------ stepsize= 0.0001 ----------------------- | Etotal =29664.384 grad(E)=28.560 E(BOND)=1006.591 E(ANGL)=9922.287 | | E(VDW )=1107.799 E(CDIH)=3360.807 E(NOE )=13956.333 E(PLAN)=310.567 | ------------------------------------------------------------------------------- --------------- cycle= 270 ------ stepsize= 0.0001 ----------------------- | Etotal =29187.174 grad(E)=24.055 E(BOND)=952.619 E(ANGL)=9798.064 | | E(VDW )=1073.445 E(CDIH)=3358.597 E(NOE )=13699.675 E(PLAN)=304.774 | ------------------------------------------------------------------------------- NBONDS: found 12294 intra-atom interactions --------------- cycle= 280 ------ stepsize= 0.0001 ----------------------- | Etotal =28772.885 grad(E)=19.770 E(BOND)=933.381 E(ANGL)=9657.168 | | E(VDW )=1021.081 E(CDIH)=3337.170 E(NOE )=13516.653 E(PLAN)=307.433 | ------------------------------------------------------------------------------- NBONDS: found 12169 intra-atom interactions --------------- cycle= 290 ------ stepsize= 0.0001 ----------------------- | Etotal =28438.933 grad(E)=22.024 E(BOND)=915.799 E(ANGL)=9618.549 | | E(VDW )=982.389 E(CDIH)=3301.083 E(NOE )=13308.408 E(PLAN)=312.705 | ------------------------------------------------------------------------------- --------------- cycle= 300 ------ stepsize= 0.0001 ----------------------- | Etotal =28153.603 grad(E)=21.135 E(BOND)=911.585 E(ANGL)=9619.644 | | E(VDW )=927.773 E(CDIH)=3320.740 E(NOE )=13065.686 E(PLAN)=308.175 | ------------------------------------------------------------------------------- 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= 0.161367323E+10 ASSVEL: maxwell distribution CENMAS: Information about center of free masses position [A] : -0.00002 0.00000 0.00001 velocity [A/ps] : -0.22426 -0.00867 0.02082 ang. mom. [amu A/ps] : 9478.08316 89169.82847 54204.32703 kin. ener. [Kcal/mol] : 4.11009 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00002 0.00000 0.00001 velocity [A/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 12101 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=36590.738 E(kin)=5781.402 temperature=2864.927 | | Etotal =30809.336 grad(E)=87.120 E(BOND)=91.158 E(ANGL)=961.964 | | E(DIHE)=0.000 E(IMPR)=12133.839 E(VDW )=927.773 E(CDIH)=3320.740 | | E(NOE )=13065.686 E(PLAN)=308.175 | ------------------------------------------------------------------------------- NBONDS: found 12094 intra-atom interactions NBONDS: found 12072 intra-atom interactions NBONDS: found 12057 intra-atom interactions NBONDS: found 12039 intra-atom interactions NBONDS: found 11969 intra-atom interactions NBONDS: found 11948 intra-atom interactions NBONDS: found 11921 intra-atom interactions NBONDS: found 11880 intra-atom interactions NBONDS: found 11884 intra-atom interactions NBONDS: found 11875 intra-atom interactions NBONDS: found 11831 intra-atom interactions NBONDS: found 11797 intra-atom interactions NBONDS: found 11811 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=31497.750 E(kin)=7481.334 temperature=3707.315 | | Etotal =24016.416 grad(E)=67.476 E(BOND)=2772.896 E(ANGL)=5308.364 | | E(DIHE)=0.000 E(IMPR)=5994.127 E(VDW )=507.802 E(CDIH)=2383.978 | | E(NOE )=6861.978 E(PLAN)=187.272 | ------------------------------------------------------------------------------- NBONDS: found 11795 intra-atom interactions NBONDS: found 11736 intra-atom interactions NBONDS: found 11760 intra-atom interactions NBONDS: found 11771 intra-atom interactions NBONDS: found 11714 intra-atom interactions NBONDS: found 11682 intra-atom interactions NBONDS: found 11657 intra-atom interactions NBONDS: found 11599 intra-atom interactions NBONDS: found 11570 intra-atom interactions NBONDS: found 11584 intra-atom interactions NBONDS: found 11591 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=27933.042 E(kin)=6738.614 temperature=3339.266 | | Etotal =21194.428 grad(E)=68.733 E(BOND)=2872.306 E(ANGL)=4768.361 | | E(DIHE)=0.000 E(IMPR)=5255.997 E(VDW )=356.476 E(CDIH)=1713.829 | | E(NOE )=6033.155 E(PLAN)=194.304 | ------------------------------------------------------------------------------- NBONDS: found 11659 intra-atom interactions NBONDS: found 11685 intra-atom interactions NBONDS: found 11727 intra-atom interactions NBONDS: found 11749 intra-atom interactions NBONDS: found 11726 intra-atom interactions NBONDS: found 11686 intra-atom interactions NBONDS: found 11702 intra-atom interactions NBONDS: found 11744 intra-atom interactions NBONDS: found 11782 intra-atom interactions NBONDS: found 11791 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=26606.753 E(kin)=6301.603 temperature=3122.709 | | Etotal =20305.150 grad(E)=65.801 E(BOND)=2374.444 E(ANGL)=4624.799 | | E(DIHE)=0.000 E(IMPR)=5120.913 E(VDW )=431.529 E(CDIH)=1325.186 | | E(NOE )=6228.885 E(PLAN)=199.393 | ------------------------------------------------------------------------------- NBONDS: found 11820 intra-atom interactions NBONDS: found 11839 intra-atom interactions NBONDS: found 11836 intra-atom interactions NBONDS: found 11835 intra-atom interactions NBONDS: found 11843 intra-atom interactions NBONDS: found 11815 intra-atom interactions NBONDS: found 11791 intra-atom interactions NBONDS: found 11766 intra-atom interactions NBONDS: found 11778 intra-atom interactions NBONDS: found 11819 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=25759.484 E(kin)=6485.757 temperature=3213.965 | | Etotal =19273.727 grad(E)=65.624 E(BOND)=2517.122 E(ANGL)=4370.793 | | E(DIHE)=0.000 E(IMPR)=4730.698 E(VDW )=332.945 E(CDIH)=1301.388 | | E(NOE )=5784.628 E(PLAN)=236.152 | ------------------------------------------------------------------------------- NBONDS: found 11810 intra-atom interactions NBONDS: found 11830 intra-atom interactions NBONDS: found 11774 intra-atom interactions NBONDS: found 11790 intra-atom interactions NBONDS: found 11785 intra-atom interactions NBONDS: found 11749 intra-atom interactions NBONDS: found 11748 intra-atom interactions NBONDS: found 11791 intra-atom interactions NBONDS: found 11802 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=25223.020 E(kin)=6105.089 temperature=3025.328 | | Etotal =19117.931 grad(E)=66.745 E(BOND)=2604.422 E(ANGL)=4248.543 | | E(DIHE)=0.000 E(IMPR)=4565.603 E(VDW )=354.483 E(CDIH)=1374.799 | | E(NOE )=5796.024 E(PLAN)=174.056 | ------------------------------------------------------------------------------- NBONDS: found 11855 intra-atom interactions NBONDS: found 11854 intra-atom interactions NBONDS: found 11886 intra-atom interactions NBONDS: found 11918 intra-atom interactions NBONDS: found 11922 intra-atom interactions NBONDS: found 11927 intra-atom interactions NBONDS: found 11941 intra-atom interactions NBONDS: found 11960 intra-atom interactions NBONDS: found 11949 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=24349.389 E(kin)=6237.838 temperature=3091.111 | | Etotal =18111.551 grad(E)=65.301 E(BOND)=2306.292 E(ANGL)=3967.701 | | E(DIHE)=0.000 E(IMPR)=4379.711 E(VDW )=276.986 E(CDIH)=1393.850 | | E(NOE )=5680.457 E(PLAN)=106.554 | ------------------------------------------------------------------------------- NBONDS: found 11942 intra-atom interactions NBONDS: found 11944 intra-atom interactions NBONDS: found 11975 intra-atom interactions NBONDS: found 12048 intra-atom interactions NBONDS: found 12114 intra-atom interactions NBONDS: found 12126 intra-atom interactions NBONDS: found 12151 intra-atom interactions NBONDS: found 12266 intra-atom interactions NBONDS: found 12309 intra-atom interactions NBONDS: found 12347 intra-atom interactions NBONDS: found 12335 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=24631.824 E(kin)=6072.365 temperature=3009.112 | | Etotal =18559.459 grad(E)=73.169 E(BOND)=2449.864 E(ANGL)=4234.033 | | E(DIHE)=0.000 E(IMPR)=4710.038 E(VDW )=334.082 E(CDIH)=1554.971 | | E(NOE )=5112.542 E(PLAN)=163.929 | ------------------------------------------------------------------------------- NBONDS: found 12325 intra-atom interactions NBONDS: found 12362 intra-atom interactions NBONDS: found 12358 intra-atom interactions NBONDS: found 12336 intra-atom interactions CENMAS: Information about center of free masses position [A] : -0.00002 0.00000 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> constraints inter (all) (all) weights * 0.2 dihe 0.1 impr 0.1 vdw 20 end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep1 time=$high_timestep iasvel=current firstt=$init_t DYNAmics> tcoup=true tbath=$init_t nprint=100 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00002 0.00000 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00002 0.00000 0.00001 velocity [A/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 12338 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=35675.626 E(kin)=6265.725 temperature=3104.930 | | Etotal =29409.901 grad(E)=119.099 E(BOND)=5071.851 E(ANGL)=8052.615 | | E(DIHE)=0.000 E(IMPR)=9384.804 E(VDW )=353.277 E(CDIH)=1381.319 | | E(NOE )=4890.267 E(PLAN)=275.768 | ------------------------------------------------------------------------------- NBONDS: found 12376 intra-atom interactions NBONDS: found 12438 intra-atom interactions NBONDS: found 12435 intra-atom interactions NBONDS: found 12414 intra-atom interactions NBONDS: found 12443 intra-atom interactions NBONDS: found 12491 intra-atom interactions NBONDS: found 12547 intra-atom interactions NBONDS: found 12524 intra-atom interactions NBONDS: found 12582 intra-atom interactions NBONDS: found 12572 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=30967.700 E(kin)=6308.711 temperature=3126.231 | | Etotal =24658.988 grad(E)=96.572 E(BOND)=3231.177 E(ANGL)=5265.802 | | E(DIHE)=0.000 E(IMPR)=7812.196 E(VDW )=525.438 E(CDIH)=1473.245 | | E(NOE )=6096.211 E(PLAN)=254.920 | ------------------------------------------------------------------------------- NBONDS: found 12657 intra-atom interactions NBONDS: found 12709 intra-atom interactions NBONDS: found 12692 intra-atom interactions NBONDS: found 12626 intra-atom interactions NBONDS: found 12629 intra-atom interactions NBONDS: found 12542 intra-atom interactions NBONDS: found 12559 intra-atom interactions NBONDS: found 12484 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=29844.228 E(kin)=5905.871 temperature=2926.607 | | Etotal =23938.357 grad(E)=93.526 E(BOND)=2883.223 E(ANGL)=5709.660 | | E(DIHE)=0.000 E(IMPR)=6973.980 E(VDW )=474.194 E(CDIH)=1574.912 | | E(NOE )=6079.126 E(PLAN)=243.261 | ------------------------------------------------------------------------------- NBONDS: found 12417 intra-atom interactions NBONDS: found 12480 intra-atom interactions NBONDS: found 12439 intra-atom interactions NBONDS: found 12410 intra-atom interactions NBONDS: found 12465 intra-atom interactions NBONDS: found 12468 intra-atom interactions NBONDS: found 12499 intra-atom interactions NBONDS: found 12565 intra-atom interactions NBONDS: found 12628 intra-atom interactions NBONDS: found 12641 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=29164.131 E(kin)=6182.047 temperature=3063.464 | | Etotal =22982.084 grad(E)=94.264 E(BOND)=2834.702 E(ANGL)=5612.608 | | E(DIHE)=0.000 E(IMPR)=6269.822 E(VDW )=433.719 E(CDIH)=1436.959 | | E(NOE )=6150.849 E(PLAN)=243.424 | ------------------------------------------------------------------------------- NBONDS: found 12688 intra-atom interactions NBONDS: found 12735 intra-atom interactions NBONDS: found 12771 intra-atom interactions NBONDS: found 12782 intra-atom interactions NBONDS: found 12822 intra-atom interactions NBONDS: found 12807 intra-atom interactions NBONDS: found 12821 intra-atom interactions NBONDS: found 12856 intra-atom interactions NBONDS: found 12911 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=30015.464 E(kin)=6415.282 temperature=3179.042 | | Etotal =23600.182 grad(E)=199.213 E(BOND)=2958.916 E(ANGL)=5235.914 | | E(DIHE)=0.000 E(IMPR)=7332.405 E(VDW )=499.281 E(CDIH)=1389.464 | | E(NOE )=6003.561 E(PLAN)=180.641 | ------------------------------------------------------------------------------- NBONDS: found 12896 intra-atom interactions NBONDS: found 12953 intra-atom interactions NBONDS: found 12936 intra-atom interactions NBONDS: found 12923 intra-atom interactions NBONDS: found 12872 intra-atom interactions NBONDS: found 12900 intra-atom interactions NBONDS: found 12915 intra-atom interactions NBONDS: found 12901 intra-atom interactions NBONDS: found 12866 intra-atom interactions NBONDS: found 12886 intra-atom interactions NBONDS: found 12841 intra-atom interactions NBONDS: found 12799 intra-atom interactions NBONDS: found 12809 intra-atom interactions NBONDS: found 12803 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=29851.866 E(kin)=6978.177 temperature=3457.980 | | Etotal =22873.689 grad(E)=94.458 E(BOND)=2959.610 E(ANGL)=5357.396 | | E(DIHE)=0.000 E(IMPR)=6309.834 E(VDW )=731.480 E(CDIH)=1183.180 | | E(NOE )=6154.365 E(PLAN)=177.825 | ------------------------------------------------------------------------------- NBONDS: found 12772 intra-atom interactions NBONDS: found 12748 intra-atom interactions NBONDS: found 12740 intra-atom interactions NBONDS: found 12695 intra-atom interactions NBONDS: found 12700 intra-atom interactions NBONDS: found 12713 intra-atom interactions NBONDS: found 12742 intra-atom interactions NBONDS: found 12744 intra-atom interactions NBONDS: found 12725 intra-atom interactions NBONDS: found 12731 intra-atom interactions NBONDS: found 12740 intra-atom interactions NBONDS: found 12715 intra-atom interactions NBONDS: found 12748 intra-atom interactions NBONDS: found 12764 intra-atom interactions NBONDS: found 12776 intra-atom interactions NBONDS: found 12782 intra-atom interactions NBONDS: found 12796 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=29226.818 E(kin)=6272.128 temperature=3108.103 | | Etotal =22954.691 grad(E)=95.664 E(BOND)=3125.478 E(ANGL)=5115.827 | | E(DIHE)=0.000 E(IMPR)=6500.629 E(VDW )=489.877 E(CDIH)=1256.857 | | E(NOE )=6156.598 E(PLAN)=309.425 | ------------------------------------------------------------------------------- NBONDS: found 12793 intra-atom interactions NBONDS: found 12819 intra-atom interactions NBONDS: found 12816 intra-atom interactions NBONDS: found 12815 intra-atom interactions NBONDS: found 12744 intra-atom interactions NBONDS: found 12739 intra-atom interactions NBONDS: found 12726 intra-atom interactions NBONDS: found 12758 intra-atom interactions NBONDS: found 12747 intra-atom interactions NBONDS: found 12748 intra-atom interactions NBONDS: found 12743 intra-atom interactions NBONDS: found 12713 intra-atom interactions NBONDS: found 12712 intra-atom interactions NBONDS: found 12682 intra-atom interactions NBONDS: found 12670 intra-atom interactions NBONDS: found 12690 intra-atom interactions NBONDS: found 12702 intra-atom interactions NBONDS: found 12678 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=30666.994 E(kin)=6892.843 temperature=3415.693 | | Etotal =23774.151 grad(E)=107.792 E(BOND)=2801.828 E(ANGL)=5445.337 | | E(DIHE)=0.000 E(IMPR)=7141.731 E(VDW )=711.145 E(CDIH)=1249.362 | | E(NOE )=6168.003 E(PLAN)=256.744 | ------------------------------------------------------------------------------- NBONDS: found 12667 intra-atom interactions NBONDS: found 12663 intra-atom interactions NBONDS: found 12648 intra-atom interactions NBONDS: found 12669 intra-atom interactions NBONDS: found 12636 intra-atom interactions NBONDS: found 12638 intra-atom interactions NBONDS: found 12608 intra-atom interactions NBONDS: found 12632 intra-atom interactions NBONDS: found 12605 intra-atom interactions NBONDS: found 12616 intra-atom interactions CENMAS: Information about center of free masses position [A] : -0.00002 0.00000 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> constraints inter (all) (all) weights * 0.2 dihe 0.2 impr 0.2 vdw 0.01 end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> parameter nbonds repel=0.9 end end X-PLOR> dynamics verlet DYNAmics> nstep=$nstep1 time=$high_timestep iasvel=current firstt=$init_t DYNAmics> tcoup=true tbath=$init_t nprint=100 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00002 0.00000 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00002 0.00000 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based 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 12610 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=36430.004 E(kin)=6370.356 temperature=3156.779 | | Etotal =30059.648 grad(E)=118.083 E(BOND)=3263.642 E(ANGL)=5149.649 | | E(DIHE)=0.000 E(IMPR)=13585.325 E(VDW )=374.805 E(CDIH)=1316.651 | | E(NOE )=6168.578 E(PLAN)=200.998 | ------------------------------------------------------------------------------- NBONDS: found 12613 intra-atom interactions NBONDS: found 12602 intra-atom interactions NBONDS: found 12592 intra-atom interactions NBONDS: found 12595 intra-atom interactions NBONDS: found 12588 intra-atom interactions NBONDS: found 12605 intra-atom interactions NBONDS: found 12611 intra-atom interactions NBONDS: found 12610 intra-atom interactions NBONDS: found 12636 intra-atom interactions NBONDS: found 12643 intra-atom interactions NBONDS: found 12702 intra-atom interactions NBONDS: found 12753 intra-atom interactions NBONDS: found 12778 intra-atom interactions NBONDS: found 12829 intra-atom interactions NBONDS: found 12833 intra-atom interactions NBONDS: found 12895 intra-atom interactions NBONDS: found 12934 intra-atom interactions NBONDS: found 12995 intra-atom interactions NBONDS: found 13022 intra-atom interactions NBONDS: found 13107 intra-atom interactions NBONDS: found 13105 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=31560.450 E(kin)=7404.104 temperature=3669.044 | | Etotal =24156.346 grad(E)=122.262 E(BOND)=3499.214 E(ANGL)=6743.525 | | E(DIHE)=0.000 E(IMPR)=3775.393 E(VDW )=453.914 E(CDIH)=1606.845 | | E(NOE )=7819.979 E(PLAN)=257.476 | ------------------------------------------------------------------------------- NBONDS: found 13138 intra-atom interactions NBONDS: found 13145 intra-atom interactions NBONDS: found 13177 intra-atom interactions NBONDS: found 13222 intra-atom interactions NBONDS: found 13254 intra-atom interactions NBONDS: found 13378 intra-atom interactions NBONDS: found 13422 intra-atom interactions NBONDS: found 13419 intra-atom interactions NBONDS: found 13477 intra-atom interactions NBONDS: found 13524 intra-atom interactions NBONDS: found 13561 intra-atom interactions NBONDS: found 13562 intra-atom interactions NBONDS: found 13559 intra-atom interactions NBONDS: found 13626 intra-atom interactions NBONDS: found 13673 intra-atom interactions NBONDS: found 13718 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=28597.902 E(kin)=7332.118 temperature=3633.373 | | Etotal =21265.784 grad(E)=102.518 E(BOND)=3005.069 E(ANGL)=6061.969 | | E(DIHE)=0.000 E(IMPR)=2217.893 E(VDW )=497.496 E(CDIH)=1576.113 | | E(NOE )=7654.312 E(PLAN)=252.933 | ------------------------------------------------------------------------------- NBONDS: found 13721 intra-atom interactions NBONDS: found 13706 intra-atom interactions NBONDS: found 13694 intra-atom interactions NBONDS: found 13712 intra-atom interactions NBONDS: found 13765 intra-atom interactions NBONDS: found 13803 intra-atom interactions NBONDS: found 13855 intra-atom interactions NBONDS: found 13871 intra-atom interactions NBONDS: found 13854 intra-atom interactions NBONDS: found 13867 intra-atom interactions NBONDS: found 13862 intra-atom interactions NBONDS: found 13851 intra-atom interactions NBONDS: found 13858 intra-atom interactions NBONDS: found 13820 intra-atom interactions NBONDS: found 13836 intra-atom interactions NBONDS: found 13826 intra-atom interactions NBONDS: found 13851 intra-atom interactions NBONDS: found 13863 intra-atom interactions NBONDS: found 13883 intra-atom interactions NBONDS: found 13898 intra-atom interactions NBONDS: found 13907 intra-atom interactions NBONDS: found 13941 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=28746.914 E(kin)=7525.761 temperature=3729.330 | | Etotal =21221.154 grad(E)=98.306 E(BOND)=3683.236 E(ANGL)=5534.792 | | E(DIHE)=0.000 E(IMPR)=2279.879 E(VDW )=522.616 E(CDIH)=1505.205 | | E(NOE )=7421.101 E(PLAN)=274.325 | ------------------------------------------------------------------------------- NBONDS: found 13979 intra-atom interactions NBONDS: found 13960 intra-atom interactions NBONDS: found 14048 intra-atom interactions NBONDS: found 14108 intra-atom interactions NBONDS: found 14149 intra-atom interactions NBONDS: found 14163 intra-atom interactions NBONDS: found 14193 intra-atom interactions NBONDS: found 14240 intra-atom interactions NBONDS: found 14249 intra-atom interactions NBONDS: found 14277 intra-atom interactions NBONDS: found 14252 intra-atom interactions NBONDS: found 14283 intra-atom interactions NBONDS: found 14327 intra-atom interactions NBONDS: found 14364 intra-atom interactions NBONDS: found 14401 intra-atom interactions NBONDS: found 14437 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=26945.636 E(kin)=6964.329 temperature=3451.117 | | Etotal =19981.307 grad(E)=94.899 E(BOND)=3036.101 E(ANGL)=5561.148 | | E(DIHE)=0.000 E(IMPR)=1825.943 E(VDW )=558.580 E(CDIH)=1382.714 | | E(NOE )=7340.788 E(PLAN)=276.031 | ------------------------------------------------------------------------------- NBONDS: found 14449 intra-atom interactions NBONDS: found 14503 intra-atom interactions NBONDS: found 14531 intra-atom interactions NBONDS: found 14531 intra-atom interactions NBONDS: found 14562 intra-atom interactions NBONDS: found 14574 intra-atom interactions NBONDS: found 14624 intra-atom interactions NBONDS: found 14665 intra-atom interactions NBONDS: found 14670 intra-atom interactions NBONDS: found 14699 intra-atom interactions NBONDS: found 14738 intra-atom interactions NBONDS: found 14794 intra-atom interactions NBONDS: found 14841 intra-atom interactions NBONDS: found 14836 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=26090.601 E(kin)=6017.008 temperature=2981.680 | | Etotal =20073.592 grad(E)=95.257 E(BOND)=2918.021 E(ANGL)=5479.004 | | E(DIHE)=0.000 E(IMPR)=2129.895 E(VDW )=581.748 E(CDIH)=1308.929 | | E(NOE )=7418.334 E(PLAN)=237.661 | ------------------------------------------------------------------------------- NBONDS: found 14871 intra-atom interactions NBONDS: found 14891 intra-atom interactions NBONDS: found 14865 intra-atom interactions NBONDS: found 14943 intra-atom interactions NBONDS: found 14955 intra-atom interactions NBONDS: found 14982 intra-atom interactions NBONDS: found 14999 intra-atom interactions NBONDS: found 14993 intra-atom interactions NBONDS: found 14991 intra-atom interactions NBONDS: found 14992 intra-atom interactions NBONDS: found 15024 intra-atom interactions NBONDS: found 15039 intra-atom interactions NBONDS: found 15066 intra-atom interactions NBONDS: found 15072 intra-atom interactions NBONDS: found 15067 intra-atom interactions NBONDS: found 15069 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=26027.935 E(kin)=6161.691 temperature=3053.376 | | Etotal =19866.244 grad(E)=99.864 E(BOND)=3043.623 E(ANGL)=5606.223 | | E(DIHE)=0.000 E(IMPR)=1876.893 E(VDW )=605.898 E(CDIH)=1174.619 | | E(NOE )=7275.492 E(PLAN)=283.496 | ------------------------------------------------------------------------------- NBONDS: found 15066 intra-atom interactions NBONDS: found 15082 intra-atom interactions NBONDS: found 15089 intra-atom interactions NBONDS: found 15117 intra-atom interactions NBONDS: found 15140 intra-atom interactions NBONDS: found 15129 intra-atom interactions NBONDS: found 15130 intra-atom interactions NBONDS: found 15228 intra-atom interactions NBONDS: found 15246 intra-atom interactions NBONDS: found 15336 intra-atom interactions NBONDS: found 15344 intra-atom interactions NBONDS: found 15395 intra-atom interactions NBONDS: found 15379 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=25663.966 E(kin)=6156.707 temperature=3050.907 | | Etotal =19507.259 grad(E)=92.155 E(BOND)=3123.316 E(ANGL)=5125.945 | | E(DIHE)=0.000 E(IMPR)=1646.427 E(VDW )=623.834 E(CDIH)=1262.348 | | E(NOE )=7409.660 E(PLAN)=315.729 | ------------------------------------------------------------------------------- NBONDS: found 15374 intra-atom interactions NBONDS: found 15389 intra-atom interactions NBONDS: found 15405 intra-atom interactions NBONDS: found 15422 intra-atom interactions NBONDS: found 15445 intra-atom interactions NBONDS: found 15512 intra-atom interactions NBONDS: found 15545 intra-atom interactions NBONDS: found 15550 intra-atom interactions NBONDS: found 15560 intra-atom interactions NBONDS: found 15556 intra-atom interactions NBONDS: found 15547 intra-atom interactions NBONDS: found 15554 intra-atom interactions NBONDS: found 15538 intra-atom interactions NBONDS: found 15507 intra-atom interactions NBONDS: found 15479 intra-atom interactions NBONDS: found 15465 intra-atom interactions NBONDS: found 15472 intra-atom interactions NBONDS: found 15478 intra-atom interactions NBONDS: found 15496 intra-atom interactions NBONDS: found 15517 intra-atom interactions NBONDS: found 15533 intra-atom interactions NBONDS: found 15551 intra-atom interactions NBONDS: found 15566 intra-atom interactions NBONDS: found 15564 intra-atom interactions CENMAS: Information about center of free masses position [A] : -0.00002 0.00000 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> constraints inter (all) (all) weights * 0.4 dihe 0.4 impr 0.4 vdw 0.003 end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> parameter nbonds nbxmod=-3 end end X-PLOR> dynamics verlet DYNAmics> nstep=$nstep2 time=$high_timestep iasvel=current firstt=$init_t DYNAmics> tcoup=true tbath=$init_t nprint=100 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00002 0.00000 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00002 0.00000 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 14265 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=80060.460 E(kin)=37466.315 temperature=18566.132 | | Etotal =42594.144 grad(E)=272.611 E(BOND)=10635.315 E(ANGL)=12601.159 | | E(DIHE)=0.000 E(IMPR)=7542.745 E(VDW )=133.169 E(CDIH)=1336.256 | | E(NOE )=10100.490 E(PLAN)=245.011 | ------------------------------------------------------------------------------- NBONDS: found 14256 intra-atom interactions NBONDS: found 14250 intra-atom interactions NBONDS: found 14251 intra-atom interactions NBONDS: found 14244 intra-atom interactions NBONDS: found 14277 intra-atom interactions NBONDS: found 14281 intra-atom interactions NBONDS: found 14269 intra-atom interactions NBONDS: found 14279 intra-atom interactions NBONDS: found 14271 intra-atom interactions NBONDS: found 14271 intra-atom interactions NBONDS: found 14294 intra-atom interactions NBONDS: found 14256 intra-atom interactions NBONDS: found 14284 intra-atom interactions NBONDS: found 14308 intra-atom interactions NBONDS: found 14310 intra-atom interactions NBONDS: found 14325 intra-atom interactions NBONDS: found 14336 intra-atom interactions NBONDS: found 14335 intra-atom interactions NBONDS: found 14311 intra-atom interactions NBONDS: found 14312 intra-atom interactions NBONDS: found 14322 intra-atom interactions NBONDS: found 14324 intra-atom interactions NBONDS: found 14334 intra-atom interactions NBONDS: found 14373 intra-atom interactions NBONDS: found 14420 intra-atom interactions NBONDS: found 14447 intra-atom interactions NBONDS: found 14430 intra-atom interactions NBONDS: found 14444 intra-atom interactions NBONDS: found 14457 intra-atom interactions NBONDS: found 14481 intra-atom interactions NBONDS: found 14512 intra-atom interactions NBONDS: found 14505 intra-atom interactions NBONDS: found 14512 intra-atom interactions NBONDS: found 14516 intra-atom interactions NBONDS: found 14497 intra-atom interactions NBONDS: found 14497 intra-atom interactions NBONDS: found 14488 intra-atom interactions NBONDS: found 14485 intra-atom interactions NBONDS: found 14482 intra-atom interactions NBONDS: found 14486 intra-atom interactions NBONDS: found 14497 intra-atom interactions NBONDS: found 14500 intra-atom interactions NBONDS: found 14464 intra-atom interactions NBONDS: found 14469 intra-atom interactions NBONDS: found 14480 intra-atom interactions NBONDS: found 14502 intra-atom interactions NBONDS: found 14530 intra-atom interactions NBONDS: found 14514 intra-atom interactions NBONDS: found 14510 intra-atom interactions NBONDS: found 14519 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=42414.860 E(kin)=10748.813 temperature=5326.488 | | Etotal =31666.048 grad(E)=194.270 E(BOND)=6443.928 E(ANGL)=8830.470 | | E(DIHE)=0.000 E(IMPR)=4072.721 E(VDW )=143.628 E(CDIH)=1649.847 | | E(NOE )=10182.633 E(PLAN)=342.821 | ------------------------------------------------------------------------------- NBONDS: found 14535 intra-atom interactions NBONDS: found 14530 intra-atom interactions NBONDS: found 14525 intra-atom interactions NBONDS: found 14510 intra-atom interactions NBONDS: found 14497 intra-atom interactions NBONDS: found 14480 intra-atom interactions NBONDS: found 14468 intra-atom interactions NBONDS: found 14445 intra-atom interactions NBONDS: found 14441 intra-atom interactions NBONDS: found 14448 intra-atom interactions NBONDS: found 14442 intra-atom interactions NBONDS: found 14450 intra-atom interactions NBONDS: found 14442 intra-atom interactions NBONDS: found 14434 intra-atom interactions NBONDS: found 14392 intra-atom interactions NBONDS: found 14412 intra-atom interactions NBONDS: found 14419 intra-atom interactions NBONDS: found 14439 intra-atom interactions NBONDS: found 14446 intra-atom interactions NBONDS: found 14468 intra-atom interactions NBONDS: found 14455 intra-atom interactions NBONDS: found 14470 intra-atom interactions NBONDS: found 14453 intra-atom interactions NBONDS: found 14448 intra-atom interactions NBONDS: found 14469 intra-atom interactions NBONDS: found 14510 intra-atom interactions NBONDS: found 14534 intra-atom interactions NBONDS: found 14534 intra-atom interactions NBONDS: found 14549 intra-atom interactions NBONDS: found 14524 intra-atom interactions NBONDS: found 14533 intra-atom interactions NBONDS: found 14567 intra-atom interactions NBONDS: found 14575 intra-atom interactions NBONDS: found 14579 intra-atom interactions NBONDS: found 14577 intra-atom interactions NBONDS: found 14598 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=38501.534 E(kin)=9248.674 temperature=4583.106 | | Etotal =29252.860 grad(E)=214.986 E(BOND)=5223.143 E(ANGL)=8184.353 | | E(DIHE)=0.000 E(IMPR)=3014.622 E(VDW )=143.820 E(CDIH)=1479.998 | | E(NOE )=10755.376 E(PLAN)=451.548 | ------------------------------------------------------------------------------- NBONDS: found 14585 intra-atom interactions NBONDS: found 14608 intra-atom interactions NBONDS: found 14635 intra-atom interactions NBONDS: found 14639 intra-atom interactions NBONDS: found 14618 intra-atom interactions NBONDS: found 14611 intra-atom interactions NBONDS: found 14624 intra-atom interactions NBONDS: found 14620 intra-atom interactions NBONDS: found 14619 intra-atom interactions NBONDS: found 14643 intra-atom interactions NBONDS: found 14659 intra-atom interactions NBONDS: found 14636 intra-atom interactions NBONDS: found 14640 intra-atom interactions NBONDS: found 14628 intra-atom interactions NBONDS: found 14631 intra-atom interactions NBONDS: found 14644 intra-atom interactions NBONDS: found 14632 intra-atom interactions NBONDS: found 14662 intra-atom interactions NBONDS: found 14671 intra-atom interactions NBONDS: found 14686 intra-atom interactions NBONDS: found 14671 intra-atom interactions NBONDS: found 14666 intra-atom interactions NBONDS: found 14687 intra-atom interactions NBONDS: found 14689 intra-atom interactions NBONDS: found 14694 intra-atom interactions NBONDS: found 14677 intra-atom interactions NBONDS: found 14691 intra-atom interactions NBONDS: found 14691 intra-atom interactions NBONDS: found 14694 intra-atom interactions NBONDS: found 14709 intra-atom interactions NBONDS: found 14719 intra-atom interactions NBONDS: found 14722 intra-atom interactions NBONDS: found 14734 intra-atom interactions NBONDS: found 14738 intra-atom interactions NBONDS: found 14755 intra-atom interactions NBONDS: found 14755 intra-atom interactions NBONDS: found 14761 intra-atom interactions NBONDS: found 14763 intra-atom interactions NBONDS: found 14757 intra-atom interactions NBONDS: found 14761 intra-atom interactions NBONDS: found 14767 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=49827.566 E(kin)=11822.735 temperature=5858.661 | | Etotal =38004.831 grad(E)=281.626 E(BOND)=13673.706 E(ANGL)=8439.701 | | E(DIHE)=0.000 E(IMPR)=4259.965 E(VDW )=148.403 E(CDIH)=1476.380 | | E(NOE )=9693.211 E(PLAN)=313.465 | ------------------------------------------------------------------------------- NBONDS: found 14760 intra-atom interactions NBONDS: found 14715 intra-atom interactions NBONDS: found 14747 intra-atom interactions NBONDS: found 14793 intra-atom interactions NBONDS: found 14812 intra-atom interactions NBONDS: found 14819 intra-atom interactions NBONDS: found 14821 intra-atom interactions NBONDS: found 14825 intra-atom interactions NBONDS: found 14815 intra-atom interactions NBONDS: found 14808 intra-atom interactions NBONDS: found 14801 intra-atom interactions NBONDS: found 14806 intra-atom interactions NBONDS: found 14780 intra-atom interactions NBONDS: found 14780 intra-atom interactions NBONDS: found 14796 intra-atom interactions NBONDS: found 14805 intra-atom interactions NBONDS: found 14829 intra-atom interactions NBONDS: found 14814 intra-atom interactions NBONDS: found 14802 intra-atom interactions NBONDS: found 14791 intra-atom interactions NBONDS: found 14770 intra-atom interactions NBONDS: found 14758 intra-atom interactions NBONDS: found 14770 intra-atom interactions NBONDS: found 14781 intra-atom interactions NBONDS: found 14759 intra-atom interactions NBONDS: found 14721 intra-atom interactions NBONDS: found 14680 intra-atom interactions NBONDS: found 14647 intra-atom interactions NBONDS: found 14654 intra-atom interactions NBONDS: found 14668 intra-atom interactions NBONDS: found 14668 intra-atom interactions NBONDS: found 14669 intra-atom interactions NBONDS: found 14671 intra-atom interactions NBONDS: found 14671 intra-atom interactions NBONDS: found 14655 intra-atom interactions NBONDS: found 14634 intra-atom interactions NBONDS: found 14638 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=33513.386 E(kin)=6731.800 temperature=3335.889 | | Etotal =26781.586 grad(E)=175.237 E(BOND)=5016.630 E(ANGL)=7175.523 | | E(DIHE)=0.000 E(IMPR)=3208.630 E(VDW )=143.192 E(CDIH)=1498.018 | | E(NOE )=9370.867 E(PLAN)=368.726 | ------------------------------------------------------------------------------- NBONDS: found 14622 intra-atom interactions NBONDS: found 14676 intra-atom interactions NBONDS: found 14694 intra-atom interactions NBONDS: found 14724 intra-atom interactions NBONDS: found 14730 intra-atom interactions NBONDS: found 14748 intra-atom interactions NBONDS: found 14759 intra-atom interactions NBONDS: found 14765 intra-atom interactions NBONDS: found 14786 intra-atom interactions NBONDS: found 14784 intra-atom interactions NBONDS: found 14780 intra-atom interactions NBONDS: found 14778 intra-atom interactions NBONDS: found 14790 intra-atom interactions NBONDS: found 14812 intra-atom interactions NBONDS: found 14796 intra-atom interactions NBONDS: found 14832 intra-atom interactions NBONDS: found 14861 intra-atom interactions NBONDS: found 14879 intra-atom interactions NBONDS: found 14905 intra-atom interactions NBONDS: found 14931 intra-atom interactions NBONDS: found 14956 intra-atom interactions NBONDS: found 14999 intra-atom interactions NBONDS: found 14998 intra-atom interactions NBONDS: found 14999 intra-atom interactions NBONDS: found 15022 intra-atom interactions NBONDS: found 15026 intra-atom interactions NBONDS: found 15033 intra-atom interactions NBONDS: found 15002 intra-atom interactions NBONDS: found 15022 intra-atom interactions NBONDS: found 15025 intra-atom interactions NBONDS: found 14977 intra-atom interactions NBONDS: found 14966 intra-atom interactions NBONDS: found 14930 intra-atom interactions NBONDS: found 14943 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=38160.360 E(kin)=11589.786 temperature=5743.225 | | Etotal =26570.574 grad(E)=172.585 E(BOND)=4477.413 E(ANGL)=6818.587 | | E(DIHE)=0.000 E(IMPR)=3294.736 E(VDW )=147.343 E(CDIH)=1367.911 | | E(NOE )=10104.246 E(PLAN)=360.339 | ------------------------------------------------------------------------------- NBONDS: found 14948 intra-atom interactions NBONDS: found 14941 intra-atom interactions NBONDS: found 14936 intra-atom interactions NBONDS: found 14927 intra-atom interactions NBONDS: found 14961 intra-atom interactions NBONDS: found 14962 intra-atom interactions NBONDS: found 14956 intra-atom interactions NBONDS: found 14942 intra-atom interactions NBONDS: found 14926 intra-atom interactions NBONDS: found 14917 intra-atom interactions NBONDS: found 14948 intra-atom interactions NBONDS: found 14963 intra-atom interactions NBONDS: found 14959 intra-atom interactions NBONDS: found 14966 intra-atom interactions NBONDS: found 14962 intra-atom interactions NBONDS: found 14968 intra-atom interactions NBONDS: found 14970 intra-atom interactions NBONDS: found 14989 intra-atom interactions NBONDS: found 14963 intra-atom interactions NBONDS: found 14959 intra-atom interactions NBONDS: found 14948 intra-atom interactions NBONDS: found 14951 intra-atom interactions NBONDS: found 14952 intra-atom interactions NBONDS: found 14955 intra-atom interactions NBONDS: found 14957 intra-atom interactions NBONDS: found 14936 intra-atom interactions NBONDS: found 14932 intra-atom interactions NBONDS: found 14947 intra-atom interactions NBONDS: found 14934 intra-atom interactions NBONDS: found 14950 intra-atom interactions NBONDS: found 14937 intra-atom interactions NBONDS: found 14931 intra-atom interactions NBONDS: found 14914 intra-atom interactions NBONDS: found 14922 intra-atom interactions NBONDS: found 14922 intra-atom interactions NBONDS: found 14928 intra-atom interactions NBONDS: found 14932 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=37237.443 E(kin)=10693.641 temperature=5299.148 | | Etotal =26543.802 grad(E)=253.289 E(BOND)=4620.809 E(ANGL)=6336.569 | | E(DIHE)=0.000 E(IMPR)=3778.237 E(VDW )=149.225 E(CDIH)=1372.686 | | E(NOE )=9955.327 E(PLAN)=330.949 | ------------------------------------------------------------------------------- NBONDS: found 14955 intra-atom interactions NBONDS: found 14992 intra-atom interactions NBONDS: found 14995 intra-atom interactions NBONDS: found 14963 intra-atom interactions NBONDS: found 14986 intra-atom interactions NBONDS: found 15009 intra-atom interactions NBONDS: found 15007 intra-atom interactions NBONDS: found 15004 intra-atom interactions NBONDS: found 15009 intra-atom interactions NBONDS: found 15013 intra-atom interactions NBONDS: found 14996 intra-atom interactions NBONDS: found 14973 intra-atom interactions NBONDS: found 14979 intra-atom interactions NBONDS: found 14974 intra-atom interactions NBONDS: found 15002 intra-atom interactions NBONDS: found 15015 intra-atom interactions NBONDS: found 15021 intra-atom interactions NBONDS: found 14995 intra-atom interactions NBONDS: found 15046 intra-atom interactions NBONDS: found 15063 intra-atom interactions NBONDS: found 15087 intra-atom interactions NBONDS: found 15092 intra-atom interactions NBONDS: found 15079 intra-atom interactions NBONDS: found 15075 intra-atom interactions NBONDS: found 15049 intra-atom interactions NBONDS: found 15023 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=31995.788 E(kin)=8054.288 temperature=3991.238 | | Etotal =23941.500 grad(E)=144.188 E(BOND)=3389.331 E(ANGL)=6477.417 | | E(DIHE)=0.000 E(IMPR)=2881.215 E(VDW )=149.403 E(CDIH)=1275.550 | | E(NOE )=9507.217 E(PLAN)=261.367 | ------------------------------------------------------------------------------- NBONDS: found 15012 intra-atom interactions NBONDS: found 15005 intra-atom interactions NBONDS: found 14981 intra-atom interactions NBONDS: found 14978 intra-atom interactions NBONDS: found 14978 intra-atom interactions NBONDS: found 14974 intra-atom interactions NBONDS: found 14964 intra-atom interactions NBONDS: found 14973 intra-atom interactions NBONDS: found 14965 intra-atom interactions NBONDS: found 14960 intra-atom interactions NBONDS: found 14930 intra-atom interactions NBONDS: found 14916 intra-atom interactions NBONDS: found 14888 intra-atom interactions NBONDS: found 14935 intra-atom interactions NBONDS: found 14982 intra-atom interactions NBONDS: found 15014 intra-atom interactions NBONDS: found 15039 intra-atom interactions NBONDS: found 15064 intra-atom interactions NBONDS: found 15049 intra-atom interactions NBONDS: found 15066 intra-atom interactions NBONDS: found 15059 intra-atom interactions NBONDS: found 15044 intra-atom interactions --------------- step= 800 at 1.60000 ps -------------------------------- | E(kin)+E(total)=29543.356 E(kin)=7165.529 temperature=3550.821 | | Etotal =22377.826 grad(E)=127.933 E(BOND)=2769.211 E(ANGL)=6079.654 | | E(DIHE)=0.000 E(IMPR)=2505.859 E(VDW )=148.026 E(CDIH)=1317.683 | | E(NOE )=9244.405 E(PLAN)=312.989 | ------------------------------------------------------------------------------- NBONDS: found 15014 intra-atom interactions NBONDS: found 15018 intra-atom interactions NBONDS: found 15049 intra-atom interactions NBONDS: found 15110 intra-atom interactions NBONDS: found 15152 intra-atom interactions NBONDS: found 15185 intra-atom interactions NBONDS: found 15239 intra-atom interactions NBONDS: found 15222 intra-atom interactions NBONDS: found 15237 intra-atom interactions NBONDS: found 15261 intra-atom interactions NBONDS: found 15244 intra-atom interactions NBONDS: found 15249 intra-atom interactions NBONDS: found 15264 intra-atom interactions NBONDS: found 15237 intra-atom interactions NBONDS: found 15233 intra-atom interactions NBONDS: found 15261 intra-atom interactions NBONDS: found 15243 intra-atom interactions NBONDS: found 15268 intra-atom interactions --------------- step= 900 at 1.80000 ps -------------------------------- | E(kin)+E(total)=29121.210 E(kin)=6060.943 temperature=3003.452 | | Etotal =23060.268 grad(E)=128.085 E(BOND)=3256.238 E(ANGL)=6323.186 | | E(DIHE)=0.000 E(IMPR)=2563.871 E(VDW )=155.128 E(CDIH)=1326.124 | | E(NOE )=9187.159 E(PLAN)=248.563 | ------------------------------------------------------------------------------- NBONDS: found 15281 intra-atom interactions NBONDS: found 15304 intra-atom interactions NBONDS: found 15369 intra-atom interactions NBONDS: found 15395 intra-atom interactions NBONDS: found 15432 intra-atom interactions NBONDS: found 15483 intra-atom interactions NBONDS: found 15538 intra-atom interactions NBONDS: found 15544 intra-atom interactions NBONDS: found 15517 intra-atom interactions NBONDS: found 15486 intra-atom interactions NBONDS: found 15465 intra-atom interactions NBONDS: found 15455 intra-atom interactions NBONDS: found 15462 intra-atom interactions NBONDS: found 15474 intra-atom interactions NBONDS: found 15516 intra-atom interactions NBONDS: found 15521 intra-atom interactions --------------- step= 1000 at 2.00000 ps -------------------------------- | E(kin)+E(total)=29263.113 E(kin)=5855.693 temperature=2901.742 | | Etotal =23407.420 grad(E)=146.646 E(BOND)=3155.234 E(ANGL)=6928.280 | | E(DIHE)=0.000 E(IMPR)=2059.007 E(VDW )=157.013 E(CDIH)=1342.571 | | E(NOE )=9501.824 E(PLAN)=263.491 | ------------------------------------------------------------------------------- NBONDS: found 15557 intra-atom interactions NBONDS: found 15558 intra-atom interactions NBONDS: found 15571 intra-atom interactions NBONDS: found 15544 intra-atom interactions NBONDS: found 15563 intra-atom interactions NBONDS: found 15545 intra-atom interactions NBONDS: found 15586 intra-atom interactions NBONDS: found 15663 intra-atom interactions NBONDS: found 15694 intra-atom interactions NBONDS: found 15750 intra-atom interactions NBONDS: found 15717 intra-atom interactions NBONDS: found 15706 intra-atom interactions NBONDS: found 15695 intra-atom interactions NBONDS: found 15751 intra-atom interactions NBONDS: found 15770 intra-atom interactions --------------- step= 1100 at 2.20000 ps -------------------------------- | E(kin)+E(total)=28918.999 E(kin)=5782.684 temperature=2865.563 | | Etotal =23136.315 grad(E)=139.211 E(BOND)=2866.193 E(ANGL)=6284.498 | | E(DIHE)=0.000 E(IMPR)=2037.447 E(VDW )=161.198 E(CDIH)=1340.634 | | E(NOE )=10170.191 E(PLAN)=276.154 | ------------------------------------------------------------------------------- NBONDS: found 15808 intra-atom interactions NBONDS: found 15843 intra-atom interactions NBONDS: found 15856 intra-atom interactions NBONDS: found 15856 intra-atom interactions NBONDS: found 15889 intra-atom interactions NBONDS: found 15925 intra-atom interactions NBONDS: found 15911 intra-atom interactions NBONDS: found 15892 intra-atom interactions NBONDS: found 15967 intra-atom interactions NBONDS: found 15982 intra-atom interactions NBONDS: found 16029 intra-atom interactions NBONDS: found 16027 intra-atom interactions NBONDS: found 16019 intra-atom interactions NBONDS: found 16006 intra-atom interactions --------------- step= 1200 at 2.40000 ps -------------------------------- | E(kin)+E(total)=28835.107 E(kin)=5972.704 temperature=2959.725 | | Etotal =22862.403 grad(E)=138.897 E(BOND)=2541.396 E(ANGL)=6219.000 | | E(DIHE)=0.000 E(IMPR)=1901.467 E(VDW )=157.041 E(CDIH)=1301.679 | | E(NOE )=10493.409 E(PLAN)=248.411 | ------------------------------------------------------------------------------- NBONDS: found 16030 intra-atom interactions NBONDS: found 15998 intra-atom interactions NBONDS: found 16050 intra-atom interactions NBONDS: found 16066 intra-atom interactions NBONDS: found 16087 intra-atom interactions NBONDS: found 16033 intra-atom interactions NBONDS: found 16062 intra-atom interactions NBONDS: found 16064 intra-atom interactions NBONDS: found 16118 intra-atom interactions NBONDS: found 16143 intra-atom interactions NBONDS: found 16129 intra-atom interactions NBONDS: found 16101 intra-atom interactions NBONDS: found 16082 intra-atom interactions NBONDS: found 16116 intra-atom interactions --------------- step= 1300 at 2.60000 ps -------------------------------- | E(kin)+E(total)=28152.701 E(kin)=5729.938 temperature=2839.425 | | Etotal =22422.763 grad(E)=144.999 E(BOND)=2642.319 E(ANGL)=6333.778 | | E(DIHE)=0.000 E(IMPR)=1973.673 E(VDW )=158.257 E(CDIH)=1395.450 | | E(NOE )=9615.429 E(PLAN)=303.857 | ------------------------------------------------------------------------------- NBONDS: found 16156 intra-atom interactions NBONDS: found 16195 intra-atom interactions NBONDS: found 16231 intra-atom interactions NBONDS: found 16239 intra-atom interactions NBONDS: found 16274 intra-atom interactions NBONDS: found 16343 intra-atom interactions NBONDS: found 16430 intra-atom interactions NBONDS: found 16460 intra-atom interactions NBONDS: found 16496 intra-atom interactions NBONDS: found 16523 intra-atom interactions NBONDS: found 16619 intra-atom interactions NBONDS: found 16690 intra-atom interactions --------------- step= 1400 at 2.80000 ps -------------------------------- | E(kin)+E(total)=27220.469 E(kin)=6214.916 temperature=3079.752 | | Etotal =21005.554 grad(E)=134.249 E(BOND)=2877.244 E(ANGL)=5746.941 | | E(DIHE)=0.000 E(IMPR)=1390.868 E(VDW )=163.311 E(CDIH)=1180.967 | | E(NOE )=9341.269 E(PLAN)=304.953 | ------------------------------------------------------------------------------- NBONDS: found 16717 intra-atom interactions NBONDS: found 16735 intra-atom interactions NBONDS: found 16801 intra-atom interactions NBONDS: found 16884 intra-atom interactions NBONDS: found 16898 intra-atom interactions NBONDS: found 16942 intra-atom interactions NBONDS: found 17022 intra-atom interactions NBONDS: found 17085 intra-atom interactions NBONDS: found 17117 intra-atom interactions NBONDS: found 17179 intra-atom interactions NBONDS: found 17204 intra-atom interactions --------------- step= 1500 at 3.00000 ps -------------------------------- | E(kin)+E(total)=26538.820 E(kin)=6187.758 temperature=3066.294 | | Etotal =20351.062 grad(E)=116.257 E(BOND)=2317.965 E(ANGL)=5959.790 | | E(DIHE)=0.000 E(IMPR)=1952.543 E(VDW )=173.017 E(CDIH)=1094.109 | | E(NOE )=8527.018 E(PLAN)=326.620 | ------------------------------------------------------------------------------- NBONDS: found 17254 intra-atom interactions NBONDS: found 17280 intra-atom interactions NBONDS: found 17321 intra-atom interactions NBONDS: found 17285 intra-atom interactions NBONDS: found 17287 intra-atom interactions NBONDS: found 17377 intra-atom interactions NBONDS: found 17361 intra-atom interactions NBONDS: found 17405 intra-atom interactions NBONDS: found 17450 intra-atom interactions NBONDS: found 17432 intra-atom interactions --------------- step= 1600 at 3.20000 ps -------------------------------- | E(kin)+E(total)=26401.318 E(kin)=6305.976 temperature=3124.876 | | Etotal =20095.342 grad(E)=126.279 E(BOND)=2349.741 E(ANGL)=5559.503 | | E(DIHE)=0.000 E(IMPR)=1822.496 E(VDW )=178.928 E(CDIH)=1056.732 | | E(NOE )=8685.991 E(PLAN)=441.952 | ------------------------------------------------------------------------------- NBONDS: found 17482 intra-atom interactions NBONDS: found 17519 intra-atom interactions NBONDS: found 17562 intra-atom interactions NBONDS: found 17598 intra-atom interactions NBONDS: found 17608 intra-atom interactions NBONDS: found 17601 intra-atom interactions NBONDS: found 17513 intra-atom interactions NBONDS: found 17527 intra-atom interactions NBONDS: found 17567 intra-atom interactions NBONDS: found 17619 intra-atom interactions --------------- step= 1700 at 3.40000 ps -------------------------------- | E(kin)+E(total)=26222.634 E(kin)=6326.617 temperature=3135.104 | | Etotal =19896.017 grad(E)=122.667 E(BOND)=2741.572 E(ANGL)=5205.861 | | E(DIHE)=0.000 E(IMPR)=1776.157 E(VDW )=186.631 E(CDIH)=1105.297 | | E(NOE )=8541.895 E(PLAN)=338.604 | ------------------------------------------------------------------------------- NBONDS: found 17672 intra-atom interactions NBONDS: found 17632 intra-atom interactions NBONDS: found 17608 intra-atom interactions NBONDS: found 17619 intra-atom interactions NBONDS: found 17622 intra-atom interactions NBONDS: found 17518 intra-atom interactions NBONDS: found 17397 intra-atom interactions NBONDS: found 17282 intra-atom interactions NBONDS: found 17229 intra-atom interactions NBONDS: found 17182 intra-atom interactions --------------- step= 1800 at 3.60000 ps -------------------------------- | E(kin)+E(total)=25886.587 E(kin)=6260.031 temperature=3102.108 | | Etotal =19626.556 grad(E)=127.108 E(BOND)=2714.159 E(ANGL)=5316.109 | | E(DIHE)=0.000 E(IMPR)=1701.983 E(VDW )=178.600 E(CDIH)=1026.366 | | E(NOE )=8229.233 E(PLAN)=460.107 | ------------------------------------------------------------------------------- NBONDS: found 17103 intra-atom interactions NBONDS: found 17094 intra-atom interactions NBONDS: found 17036 intra-atom interactions NBONDS: found 17081 intra-atom interactions NBONDS: found 17071 intra-atom interactions NBONDS: found 17070 intra-atom interactions NBONDS: found 17079 intra-atom interactions NBONDS: found 17034 intra-atom interactions NBONDS: found 16947 intra-atom interactions NBONDS: found 17000 intra-atom interactions --------------- step= 1900 at 3.80000 ps -------------------------------- | E(kin)+E(total)=26285.469 E(kin)=6039.755 temperature=2992.952 | | Etotal =20245.715 grad(E)=131.504 E(BOND)=2948.556 E(ANGL)=5653.069 | | E(DIHE)=0.000 E(IMPR)=1870.731 E(VDW )=173.794 E(CDIH)=1057.845 | | E(NOE )=8181.002 E(PLAN)=360.717 | ------------------------------------------------------------------------------- NBONDS: found 16975 intra-atom interactions NBONDS: found 17092 intra-atom interactions NBONDS: found 17157 intra-atom interactions NBONDS: found 17236 intra-atom interactions NBONDS: found 17309 intra-atom interactions NBONDS: found 17292 intra-atom interactions NBONDS: found 17225 intra-atom interactions NBONDS: found 17228 intra-atom interactions NBONDS: found 17323 intra-atom interactions NBONDS: found 17508 intra-atom interactions --------------- step= 2000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=26133.964 E(kin)=6373.013 temperature=3158.095 | | Etotal =19760.951 grad(E)=118.911 E(BOND)=2537.012 E(ANGL)=5360.174 | | E(DIHE)=0.000 E(IMPR)=1661.804 E(VDW )=188.060 E(CDIH)=1108.943 | | E(NOE )=8610.898 E(PLAN)=294.061 | ------------------------------------------------------------------------------- NBONDS: found 17578 intra-atom interactions NBONDS: found 17676 intra-atom interactions NBONDS: found 17781 intra-atom interactions NBONDS: found 17832 intra-atom interactions NBONDS: found 17979 intra-atom interactions NBONDS: found 18007 intra-atom interactions NBONDS: found 18135 intra-atom interactions NBONDS: found 18212 intra-atom interactions --------------- step= 2100 at 4.20000 ps -------------------------------- | E(kin)+E(total)=26172.564 E(kin)=6167.810 temperature=3056.409 | | Etotal =20004.754 grad(E)=129.637 E(BOND)=2740.186 E(ANGL)=5648.727 | | E(DIHE)=0.000 E(IMPR)=1460.037 E(VDW )=199.691 E(CDIH)=1004.331 | | E(NOE )=8592.915 E(PLAN)=358.868 | ------------------------------------------------------------------------------- NBONDS: found 18234 intra-atom interactions NBONDS: found 18303 intra-atom interactions NBONDS: found 18330 intra-atom interactions NBONDS: found 18315 intra-atom interactions NBONDS: found 18268 intra-atom interactions NBONDS: found 18281 intra-atom interactions NBONDS: found 18238 intra-atom interactions NBONDS: found 18252 intra-atom interactions NBONDS: found 18219 intra-atom interactions --------------- step= 2200 at 4.40000 ps -------------------------------- | E(kin)+E(total)=26202.524 E(kin)=6024.689 temperature=2985.487 | | Etotal =20177.835 grad(E)=133.276 E(BOND)=2843.834 E(ANGL)=5695.071 | | E(DIHE)=0.000 E(IMPR)=1711.529 E(VDW )=200.582 E(CDIH)=1042.918 | | E(NOE )=8367.235 E(PLAN)=316.666 | ------------------------------------------------------------------------------- NBONDS: found 18159 intra-atom interactions NBONDS: found 18184 intra-atom interactions NBONDS: found 18212 intra-atom interactions NBONDS: found 18227 intra-atom interactions NBONDS: found 18267 intra-atom interactions NBONDS: found 18311 intra-atom interactions NBONDS: found 18313 intra-atom interactions NBONDS: found 18312 intra-atom interactions NBONDS: found 18235 intra-atom interactions NBONDS: found 18190 intra-atom interactions --------------- step= 2300 at 4.60000 ps -------------------------------- | E(kin)+E(total)=26574.427 E(kin)=6472.410 temperature=3207.351 | | Etotal =20102.017 grad(E)=126.685 E(BOND)=2788.260 E(ANGL)=5860.324 | | E(DIHE)=0.000 E(IMPR)=1612.740 E(VDW )=203.962 E(CDIH)=1103.229 | | E(NOE )=8200.270 E(PLAN)=333.233 | ------------------------------------------------------------------------------- NBONDS: found 18154 intra-atom interactions NBONDS: found 18096 intra-atom interactions NBONDS: found 18077 intra-atom interactions NBONDS: found 18064 intra-atom interactions NBONDS: found 17986 intra-atom interactions NBONDS: found 17905 intra-atom interactions NBONDS: found 17820 intra-atom interactions NBONDS: found 17793 intra-atom interactions NBONDS: found 17717 intra-atom interactions --------------- step= 2400 at 4.80000 ps -------------------------------- | E(kin)+E(total)=26052.593 E(kin)=6183.471 temperature=3064.170 | | Etotal =19869.122 grad(E)=131.715 E(BOND)=2839.455 E(ANGL)=5554.060 | | E(DIHE)=0.000 E(IMPR)=1541.763 E(VDW )=192.164 E(CDIH)=1066.723 | | E(NOE )=8311.658 E(PLAN)=363.299 | ------------------------------------------------------------------------------- NBONDS: found 17747 intra-atom interactions NBONDS: found 17769 intra-atom interactions NBONDS: found 17854 intra-atom interactions NBONDS: found 17891 intra-atom interactions NBONDS: found 18016 intra-atom interactions NBONDS: found 18016 intra-atom interactions NBONDS: found 18068 intra-atom interactions NBONDS: found 18085 intra-atom interactions NBONDS: found 18154 intra-atom interactions --------------- step= 2500 at 5.00000 ps -------------------------------- | E(kin)+E(total)=26051.107 E(kin)=6008.262 temperature=2977.346 | | Etotal =20042.846 grad(E)=134.944 E(BOND)=2713.630 E(ANGL)=5577.646 | | E(DIHE)=0.000 E(IMPR)=1380.963 E(VDW )=198.349 E(CDIH)=1132.884 | | E(NOE )=8735.992 E(PLAN)=303.381 | ------------------------------------------------------------------------------- NBONDS: found 18137 intra-atom interactions NBONDS: found 18116 intra-atom interactions NBONDS: found 18176 intra-atom interactions NBONDS: found 18235 intra-atom interactions NBONDS: found 18294 intra-atom interactions NBONDS: found 18340 intra-atom interactions NBONDS: found 18370 intra-atom interactions NBONDS: found 18404 intra-atom interactions --------------- step= 2600 at 5.20000 ps -------------------------------- | E(kin)+E(total)=26017.233 E(kin)=6322.384 temperature=3133.007 | | Etotal =19694.849 grad(E)=128.271 E(BOND)=2553.320 E(ANGL)=5450.362 | | E(DIHE)=0.000 E(IMPR)=1436.507 E(VDW )=201.063 E(CDIH)=921.937 | | E(NOE )=8793.254 E(PLAN)=338.406 | ------------------------------------------------------------------------------- NBONDS: found 18402 intra-atom interactions NBONDS: found 18419 intra-atom interactions NBONDS: found 18422 intra-atom interactions NBONDS: found 18434 intra-atom interactions NBONDS: found 18471 intra-atom interactions NBONDS: found 18558 intra-atom interactions NBONDS: found 18589 intra-atom interactions NBONDS: found 18683 intra-atom interactions NBONDS: found 18737 intra-atom interactions --------------- step= 2700 at 5.40000 ps -------------------------------- | E(kin)+E(total)=25998.378 E(kin)=6086.025 temperature=3015.881 | | Etotal =19912.353 grad(E)=132.057 E(BOND)=2710.969 E(ANGL)=5647.953 | | E(DIHE)=0.000 E(IMPR)=1578.968 E(VDW )=207.232 E(CDIH)=1105.243 | | E(NOE )=8267.136 E(PLAN)=394.853 | ------------------------------------------------------------------------------- NBONDS: found 18721 intra-atom interactions NBONDS: found 18801 intra-atom interactions NBONDS: found 18955 intra-atom interactions NBONDS: found 19072 intra-atom interactions NBONDS: found 19116 intra-atom interactions NBONDS: found 19204 intra-atom interactions NBONDS: found 19370 intra-atom interactions --------------- step= 2800 at 5.60000 ps -------------------------------- | E(kin)+E(total)=26177.835 E(kin)=6109.640 temperature=3027.583 | | Etotal =20068.195 grad(E)=133.816 E(BOND)=2688.026 E(ANGL)=5556.218 | | E(DIHE)=0.000 E(IMPR)=1683.000 E(VDW )=225.512 E(CDIH)=1229.755 | | E(NOE )=8401.222 E(PLAN)=284.462 | ------------------------------------------------------------------------------- NBONDS: found 19469 intra-atom interactions NBONDS: found 19468 intra-atom interactions NBONDS: found 19531 intra-atom interactions NBONDS: found 19565 intra-atom interactions NBONDS: found 19538 intra-atom interactions NBONDS: found 19473 intra-atom interactions NBONDS: found 19406 intra-atom interactions --------------- step= 2900 at 5.80000 ps -------------------------------- | E(kin)+E(total)=26189.935 E(kin)=6116.202 temperature=3030.835 | | Etotal =20073.733 grad(E)=138.931 E(BOND)=2386.368 E(ANGL)=6096.878 | | E(DIHE)=0.000 E(IMPR)=1581.838 E(VDW )=225.533 E(CDIH)=1105.793 | | E(NOE )=8253.296 E(PLAN)=424.028 | ------------------------------------------------------------------------------- NBONDS: found 19286 intra-atom interactions NBONDS: found 19180 intra-atom interactions NBONDS: found 19111 intra-atom interactions NBONDS: found 19115 intra-atom interactions NBONDS: found 19154 intra-atom interactions NBONDS: found 19187 intra-atom interactions NBONDS: found 19186 intra-atom interactions NBONDS: found 19210 intra-atom interactions --------------- step= 3000 at 6.00000 ps -------------------------------- | E(kin)+E(total)=26045.665 E(kin)=6096.209 temperature=3020.928 | | Etotal =19949.456 grad(E)=130.834 E(BOND)=2890.381 E(ANGL)=5834.320 | | E(DIHE)=0.000 E(IMPR)=1427.490 E(VDW )=222.284 E(CDIH)=1085.172 | | E(NOE )=8082.292 E(PLAN)=407.517 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00002 0.00000 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> constraints inter (all) (all) weights * 1 dihe 1 impr 1 vdw 0.003 end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep1 time=$high_timestep iasvel=current firstt=$init_t DYNAmics> tcoup=true tbath=$init_t nprint=100 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00002 0.00000 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00002 0.00000 0.00001 velocity [A/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 19135 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=41273.951 E(kin)=6096.209 temperature=3020.928 | | Etotal =35177.742 grad(E)=324.037 E(BOND)=7225.951 E(ANGL)=14585.801 | | E(DIHE)=0.000 E(IMPR)=3568.725 E(VDW )=222.284 E(CDIH)=1085.172 | | E(NOE )=8082.292 E(PLAN)=407.517 | ------------------------------------------------------------------------------- NBONDS: found 19105 intra-atom interactions NBONDS: found 19180 intra-atom interactions NBONDS: found 19224 intra-atom interactions NBONDS: found 19277 intra-atom interactions NBONDS: found 19350 intra-atom interactions NBONDS: found 19417 intra-atom interactions NBONDS: found 19514 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=33413.766 E(kin)=6745.255 temperature=3342.557 | | Etotal =26668.511 grad(E)=218.082 E(BOND)=2626.557 E(ANGL)=8285.686 | | E(DIHE)=0.000 E(IMPR)=1925.264 E(VDW )=233.511 E(CDIH)=1170.299 | | E(NOE )=12010.625 E(PLAN)=416.570 | ------------------------------------------------------------------------------- NBONDS: found 19505 intra-atom interactions NBONDS: found 19470 intra-atom interactions NBONDS: found 19422 intra-atom interactions NBONDS: found 19473 intra-atom interactions NBONDS: found 19407 intra-atom interactions NBONDS: found 19458 intra-atom interactions NBONDS: found 19478 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=32208.040 E(kin)=5972.915 temperature=2959.830 | | Etotal =26235.125 grad(E)=208.078 E(BOND)=2849.481 E(ANGL)=7960.974 | | E(DIHE)=0.000 E(IMPR)=1630.622 E(VDW )=236.979 E(CDIH)=1124.726 | | E(NOE )=12026.529 E(PLAN)=405.814 | ------------------------------------------------------------------------------- NBONDS: found 19481 intra-atom interactions NBONDS: found 19554 intra-atom interactions NBONDS: found 19550 intra-atom interactions NBONDS: found 19492 intra-atom interactions NBONDS: found 19548 intra-atom interactions NBONDS: found 19587 intra-atom interactions NBONDS: found 19509 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=32236.424 E(kin)=6257.714 temperature=3100.960 | | Etotal =25978.710 grad(E)=200.482 E(BOND)=2614.500 E(ANGL)=8025.584 | | E(DIHE)=0.000 E(IMPR)=1548.565 E(VDW )=245.576 E(CDIH)=1146.836 | | E(NOE )=12024.587 E(PLAN)=373.063 | ------------------------------------------------------------------------------- NBONDS: found 19561 intra-atom interactions NBONDS: found 19534 intra-atom interactions NBONDS: found 19511 intra-atom interactions NBONDS: found 19545 intra-atom interactions NBONDS: found 19580 intra-atom interactions NBONDS: found 19604 intra-atom interactions NBONDS: found 19629 intra-atom interactions NBONDS: found 19684 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=32098.097 E(kin)=5873.658 temperature=2910.644 | | Etotal =26224.439 grad(E)=213.272 E(BOND)=2930.797 E(ANGL)=8193.135 | | E(DIHE)=0.000 E(IMPR)=1687.709 E(VDW )=242.113 E(CDIH)=1059.111 | | E(NOE )=11744.494 E(PLAN)=367.080 | ------------------------------------------------------------------------------- NBONDS: found 19695 intra-atom interactions NBONDS: found 19783 intra-atom interactions NBONDS: found 19866 intra-atom interactions NBONDS: found 19857 intra-atom interactions NBONDS: found 19808 intra-atom interactions NBONDS: found 19647 intra-atom interactions NBONDS: found 19517 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=32039.506 E(kin)=5821.747 temperature=2884.920 | | Etotal =26217.759 grad(E)=208.369 E(BOND)=2704.632 E(ANGL)=7913.220 | | E(DIHE)=0.000 E(IMPR)=1733.051 E(VDW )=236.301 E(CDIH)=1122.649 | | E(NOE )=12115.286 E(PLAN)=392.620 | ------------------------------------------------------------------------------- NBONDS: found 19522 intra-atom interactions NBONDS: found 19551 intra-atom interactions NBONDS: found 19510 intra-atom interactions NBONDS: found 19572 intra-atom interactions NBONDS: found 19503 intra-atom interactions NBONDS: found 19472 intra-atom interactions NBONDS: found 19451 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=31939.904 E(kin)=5973.379 temperature=2960.060 | | Etotal =25966.525 grad(E)=200.614 E(BOND)=2773.646 E(ANGL)=7983.593 | | E(DIHE)=0.000 E(IMPR)=1707.568 E(VDW )=231.611 E(CDIH)=1087.522 | | E(NOE )=11841.978 E(PLAN)=340.607 | ------------------------------------------------------------------------------- NBONDS: found 19465 intra-atom interactions NBONDS: found 19522 intra-atom interactions NBONDS: found 19380 intra-atom interactions NBONDS: found 19372 intra-atom interactions NBONDS: found 19372 intra-atom interactions NBONDS: found 19340 intra-atom interactions NBONDS: found 19221 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=31654.282 E(kin)=5998.648 temperature=2972.582 | | Etotal =25655.635 grad(E)=199.427 E(BOND)=2708.415 E(ANGL)=7714.255 | | E(DIHE)=0.000 E(IMPR)=1622.497 E(VDW )=222.401 E(CDIH)=1069.504 | | E(NOE )=11938.426 E(PLAN)=380.136 | ------------------------------------------------------------------------------- NBONDS: found 19179 intra-atom interactions NBONDS: found 19159 intra-atom interactions NBONDS: found 19211 intra-atom interactions NBONDS: found 19192 intra-atom interactions NBONDS: found 19128 intra-atom interactions CENMAS: Information about center of free masses position [A] : -0.00002 0.00000 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> if ($image=1) then NEXTCD: condition evaluated as true X-PLOR> vector do (store7=x) (all) ! Store first image in stores. SELRPN: 677 atoms have been selected out of 677 X-PLOR> vector do (store8=y) (all) SELRPN: 677 atoms have been selected out of 677 X-PLOR> vector do (store9=z) (all) SELRPN: 677 atoms have been selected out of 677 X-PLOR> vector do (store4=vx) (all) SELRPN: 677 atoms have been selected out of 677 X-PLOR> vector do (store5=vy) (all) SELRPN: 677 atoms have been selected out of 677 X-PLOR> vector do (store6=vz) (all) SELRPN: 677 atoms have been selected out of 677 X-PLOR> end if X-PLOR> X-PLOR>end loop imag X-PLOR>for $image in (1 -1) loop imag FOR LOOP: symbol IMAGE set to -1.00000 (real) X-PLOR> X-PLOR> coordinates initialize end COOR: selected main coordinates initialized X-PLOR> coordinates COOR>REMARK FILENAME="/csb/pbm/0/dcs/ws/xplor/italy2/dg.pdb" COOR>REMARK DATE:17-Aug-96 18:41:48 created by user: COOR>ATOM 1 P GUA 1 14.425 5.332 4.817 1.00 0.00 A COOR>ATOM 2 O1P GUA 1 11.811 3.993 9.345 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 = 2.6952 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.9230 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.1435 R.m.s. diff. between fitted set and comp. set for selected atoms = 1.7443 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.0701 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.1857 R.m.s. diff. between fitted set and comp. set for selected atoms = 1.9745 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.7971 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.4014 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.1545 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.7195 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.4823 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.3914 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.7404 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.1800 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.0989 R.m.s. diff. between fitted set and comp. set for selected atoms = 1.6241 R.m.s. diff. between fitted set and comp. set for selected atoms = 1.9660 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.5217 R.m.s. diff. between fitted set and comp. set for selected atoms = 1.9744 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.5336 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 15450 intra-atom interactions NBONDS: found 15494 intra-atom interactions NBONDS: found 15550 intra-atom interactions NBONDS: found 15606 intra-atom interactions NBONDS: found 15709 intra-atom interactions NBONDS: found 15764 intra-atom interactions --------------- cycle= 10 ------ stepsize= 0.0002 ----------------------- | Etotal =111619.207 grad(E)=335.238 E(BOND)=15890.455 E(VDW )=13184.847 | | E(CDIH)=4023.967 E(NOE )=77994.775 E(PLAN)=525.164 | ------------------------------------------------------------------------------- NBONDS: found 15829 intra-atom interactions NBONDS: found 15857 intra-atom interactions NBONDS: found 15810 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0002 ----------------------- | Etotal =58472.844 grad(E)=159.242 E(BOND)=4347.691 E(VDW )=9017.837 | | E(CDIH)=2725.125 E(NOE )=42041.037 E(PLAN)=341.154 | ------------------------------------------------------------------------------- NBONDS: found 15743 intra-atom interactions NBONDS: found 15621 intra-atom interactions --------------- cycle= 30 ------ stepsize= 0.0002 ----------------------- | Etotal =41035.055 grad(E)=123.087 E(BOND)=1933.288 E(VDW )=7130.875 | | E(CDIH)=1566.241 E(NOE )=30174.679 E(PLAN)=229.971 | ------------------------------------------------------------------------------- NBONDS: found 15525 intra-atom interactions --------------- cycle= 40 ------ stepsize= 0.0002 ----------------------- | Etotal =32910.457 grad(E)=108.959 E(BOND)=1568.090 E(VDW )=5117.989 | | E(CDIH)=1092.001 E(NOE )=24876.832 E(PLAN)=255.545 | ------------------------------------------------------------------------------- NBONDS: found 15431 intra-atom interactions NBONDS: found 15303 intra-atom interactions --------------- cycle= 50 ------ stepsize= 0.0002 ----------------------- | Etotal =27513.393 grad(E)=71.687 E(BOND)=962.915 E(VDW )=3372.746 | | E(CDIH)=1179.572 E(NOE )=21728.707 E(PLAN)=269.453 | ------------------------------------------------------------------------------- NBONDS: found 15157 intra-atom interactions --------------- cycle= 60 ------ stepsize= 0.0001 ----------------------- | Etotal =23810.418 grad(E)=62.120 E(BOND)=688.880 E(VDW )=2481.900 | | E(CDIH)=1110.845 E(NOE )=19258.894 E(PLAN)=269.899 | ------------------------------------------------------------------------------- NBONDS: found 14985 intra-atom interactions NBONDS: found 14880 intra-atom interactions --------------- cycle= 70 ------ stepsize= 0.0001 ----------------------- | Etotal =21129.937 grad(E)=37.687 E(BOND)=504.241 E(VDW )=1764.919 | | E(CDIH)=991.889 E(NOE )=17612.007 E(PLAN)=256.880 | ------------------------------------------------------------------------------- NBONDS: found 14825 intra-atom interactions --------------- cycle= 80 ------ stepsize= 0.0002 ----------------------- | Etotal =19165.921 grad(E)=37.570 E(BOND)=489.696 E(VDW )=1505.758 | | E(CDIH)=828.497 E(NOE )=16114.958 E(PLAN)=227.013 | ------------------------------------------------------------------------------- NBONDS: found 14759 intra-atom interactions NBONDS: found 14694 intra-atom interactions --------------- cycle= 90 ------ stepsize= 0.0002 ----------------------- | Etotal =17448.583 grad(E)=41.118 E(BOND)=509.156 E(VDW )=1437.580 | | E(CDIH)=749.466 E(NOE )=14532.476 E(PLAN)=219.905 | ------------------------------------------------------------------------------- NBONDS: found 14657 intra-atom interactions --------------- cycle= 100 ------ stepsize= 0.0002 ----------------------- | Etotal =15964.333 grad(E)=39.430 E(BOND)=415.660 E(VDW )=1152.445 | | E(CDIH)=754.212 E(NOE )=13426.145 E(PLAN)=215.871 | ------------------------------------------------------------------------------- NBONDS: found 14552 intra-atom interactions --------------- cycle= 110 ------ stepsize= 0.0001 ----------------------- | Etotal =14707.915 grad(E)=31.974 E(BOND)=363.898 E(VDW )=1023.194 | | E(CDIH)=696.062 E(NOE )=12431.377 E(PLAN)=193.383 | ------------------------------------------------------------------------------- NBONDS: found 14513 intra-atom interactions NBONDS: found 14395 intra-atom interactions --------------- cycle= 120 ------ stepsize= 0.0001 ----------------------- | Etotal =13505.078 grad(E)=48.245 E(BOND)=506.488 E(VDW )=1094.451 | | E(CDIH)=599.460 E(NOE )=11151.994 E(PLAN)=152.684 | ------------------------------------------------------------------------------- NBONDS: found 14329 intra-atom interactions --------------- cycle= 130 ------ stepsize= 0.0000 ----------------------- | Etotal =12282.400 grad(E)=43.097 E(BOND)=469.078 E(VDW )=980.188 | | E(CDIH)=581.544 E(NOE )=10116.304 E(PLAN)=135.286 | ------------------------------------------------------------------------------- NBONDS: found 14290 intra-atom interactions NBONDS: found 14249 intra-atom interactions --------------- cycle= 140 ------ stepsize= -0.0001 ----------------------- | Etotal =11242.199 grad(E)=31.865 E(BOND)=333.980 E(VDW )=1010.839 | | E(CDIH)=523.819 E(NOE )=9250.900 E(PLAN)=122.661 | ------------------------------------------------------------------------------- NBONDS: found 14177 intra-atom interactions NBONDS: found 14090 intra-atom interactions --------------- cycle= 150 ------ stepsize= 0.0000 ----------------------- | Etotal =10272.352 grad(E)=34.850 E(BOND)=273.855 E(VDW )=1026.537 | | E(CDIH)=541.710 E(NOE )=8310.714 E(PLAN)=119.536 | ------------------------------------------------------------------------------- NBONDS: found 13961 intra-atom interactions NBONDS: found 14071 intra-atom interactions --------------- cycle= 160 ------ stepsize= 0.0001 ----------------------- | Etotal =9384.995 grad(E)=26.842 E(BOND)=218.853 E(VDW )=971.706 | | E(CDIH)=458.762 E(NOE )=7621.211 E(PLAN)=114.463 | ------------------------------------------------------------------------------- NBONDS: found 14014 intra-atom interactions --------------- cycle= 170 ------ stepsize= 0.0000 ----------------------- | Etotal =8905.553 grad(E)=34.399 E(BOND)=171.224 E(VDW )=769.644 | | E(CDIH)=531.107 E(NOE )=7331.129 E(PLAN)=102.450 | ------------------------------------------------------------------------------- --------------- cycle= 180 ------ stepsize= 0.0000 ----------------------- | Etotal =8907.183 grad(E)=34.333 E(BOND)=171.409 E(VDW )=770.305 | | E(CDIH)=530.770 E(NOE )=7332.201 E(PLAN)=102.498 | ------------------------------------------------------------------------------- --------------- cycle= 190 ------ stepsize= 0.0000 ----------------------- | Etotal =8846.226 grad(E)=29.088 E(BOND)=171.415 E(VDW )=770.324 | | E(CDIH)=469.754 E(NOE )=7332.233 E(PLAN)=102.499 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0000 ----------------------- | Etotal =8907.229 grad(E)=34.331 E(BOND)=171.415 E(VDW )=770.323 | | E(CDIH)=530.761 E(NOE )=7332.231 E(PLAN)=102.499 | ------------------------------------------------------------------------------- %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 13962 intra-atom interactions NBONDS: found 13912 intra-atom interactions --------------- cycle= 10 ------ stepsize= 0.0001 ----------------------- | Etotal =95627.464 grad(E)=348.751 E(BOND)=11707.848 E(ANGL)=68150.752 | | E(VDW )=2139.550 E(CDIH)=1286.530 E(NOE )=12066.295 E(PLAN)=276.489 | ------------------------------------------------------------------------------- NBONDS: found 13842 intra-atom interactions NBONDS: found 13818 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0001 ----------------------- | Etotal =59810.408 grad(E)=156.880 E(BOND)=4032.313 E(ANGL)=35924.603 | | E(VDW )=2394.259 E(CDIH)=1645.136 E(NOE )=15475.838 E(PLAN)=338.259 | ------------------------------------------------------------------------------- NBONDS: found 13794 intra-atom interactions NBONDS: found 13762 intra-atom interactions --------------- cycle= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =47101.553 grad(E)=120.262 E(BOND)=2937.914 E(ANGL)=23780.159 | | E(VDW )=2150.987 E(CDIH)=1998.227 E(NOE )=15880.131 E(PLAN)=354.136 | ------------------------------------------------------------------------------- NBONDS: found 13686 intra-atom interactions --------------- cycle= 40 ------ stepsize= 0.0001 ----------------------- | Etotal =40960.150 grad(E)=103.356 E(BOND)=1986.833 E(ANGL)=18589.080 | | E(VDW )=1801.313 E(CDIH)=2337.327 E(NOE )=15864.951 E(PLAN)=380.646 | ------------------------------------------------------------------------------- NBONDS: found 13598 intra-atom interactions NBONDS: found 13463 intra-atom interactions --------------- cycle= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =36462.889 grad(E)=74.412 E(BOND)=1945.716 E(ANGL)=14726.684 | | E(VDW )=1709.407 E(CDIH)=2522.794 E(NOE )=15173.685 E(PLAN)=384.603 | ------------------------------------------------------------------------------- NBONDS: found 13414 intra-atom interactions NBONDS: found 13292 intra-atom interactions --------------- cycle= 60 ------ stepsize= 0.0001 ----------------------- | Etotal =32964.324 grad(E)=81.587 E(BOND)=1690.770 E(ANGL)=11881.265 | | E(VDW )=1723.470 E(CDIH)=2564.206 E(NOE )=14736.611 E(PLAN)=368.004 | ------------------------------------------------------------------------------- NBONDS: found 13158 intra-atom interactions --------------- cycle= 70 ------ stepsize= 0.0001 ----------------------- | Etotal =31232.965 grad(E)=50.273 E(BOND)=1416.494 E(ANGL)=11099.832 | | E(VDW )=1756.555 E(CDIH)=2505.360 E(NOE )=14092.850 E(PLAN)=361.874 | ------------------------------------------------------------------------------- NBONDS: found 13055 intra-atom interactions --------------- cycle= 80 ------ stepsize= 0.0001 ----------------------- | Etotal =30099.447 grad(E)=39.398 E(BOND)=1387.202 E(ANGL)=10648.569 | | E(VDW )=1746.757 E(CDIH)=2490.250 E(NOE )=13477.830 E(PLAN)=348.838 | ------------------------------------------------------------------------------- NBONDS: found 12967 intra-atom interactions --------------- cycle= 90 ------ stepsize= 0.0001 ----------------------- | Etotal =28795.396 grad(E)=51.178 E(BOND)=1394.254 E(ANGL)=9745.513 | | E(VDW )=1700.955 E(CDIH)=2532.794 E(NOE )=13079.144 E(PLAN)=342.737 | ------------------------------------------------------------------------------- NBONDS: found 12816 intra-atom interactions NBONDS: found 12729 intra-atom interactions --------------- cycle= 100 ------ stepsize= 0.0001 ----------------------- | Etotal =26184.449 grad(E)=72.641 E(BOND)=1527.933 E(ANGL)=7171.527 | | E(VDW )=1603.931 E(CDIH)=2629.981 E(NOE )=12910.616 E(PLAN)=340.460 | ------------------------------------------------------------------------------- NBONDS: found 12705 intra-atom interactions --------------- cycle= 110 ------ stepsize= 0.0001 ----------------------- | Etotal =24336.604 grad(E)=38.714 E(BOND)=1232.177 E(ANGL)=5984.943 | | E(VDW )=1563.774 E(CDIH)=2537.798 E(NOE )=12683.999 E(PLAN)=333.913 | ------------------------------------------------------------------------------- NBONDS: found 12690 intra-atom interactions --------------- cycle= 120 ------ stepsize= 0.0001 ----------------------- | Etotal =23435.100 grad(E)=40.753 E(BOND)=1137.234 E(ANGL)=5518.315 | | E(VDW )=1533.036 E(CDIH)=2485.934 E(NOE )=12432.128 E(PLAN)=328.452 | ------------------------------------------------------------------------------- NBONDS: found 12663 intra-atom interactions --------------- cycle= 130 ------ stepsize= 0.0001 ----------------------- | Etotal =22641.489 grad(E)=41.645 E(BOND)=1104.547 E(ANGL)=5263.053 | | E(VDW )=1447.329 E(CDIH)=2402.077 E(NOE )=12104.623 E(PLAN)=319.861 | ------------------------------------------------------------------------------- NBONDS: found 12567 intra-atom interactions --------------- cycle= 140 ------ stepsize= 0.0001 ----------------------- | Etotal =21673.982 grad(E)=44.281 E(BOND)=1126.614 E(ANGL)=5086.534 | | E(VDW )=1270.266 E(CDIH)=2336.880 E(NOE )=11551.976 E(PLAN)=301.712 | ------------------------------------------------------------------------------- NBONDS: found 12474 intra-atom interactions NBONDS: found 12423 intra-atom interactions --------------- cycle= 150 ------ stepsize= 0.0001 ----------------------- | Etotal =20680.722 grad(E)=35.719 E(BOND)=970.976 E(ANGL)=4785.028 | | E(VDW )=1295.899 E(CDIH)=2227.639 E(NOE )=11107.256 E(PLAN)=293.925 | ------------------------------------------------------------------------------- NBONDS: found 12378 intra-atom interactions --------------- cycle= 160 ------ stepsize= 0.0001 ----------------------- | Etotal =19972.393 grad(E)=36.352 E(BOND)=980.660 E(ANGL)=4663.712 | | E(VDW )=1257.439 E(CDIH)=2182.428 E(NOE )=10602.678 E(PLAN)=285.476 | ------------------------------------------------------------------------------- NBONDS: found 12261 intra-atom interactions --------------- cycle= 170 ------ stepsize= 0.0001 ----------------------- | Etotal =19287.531 grad(E)=36.088 E(BOND)=1017.429 E(ANGL)=4566.129 | | E(VDW )=1164.796 E(CDIH)=2124.407 E(NOE )=10137.525 E(PLAN)=277.246 | ------------------------------------------------------------------------------- NBONDS: found 12121 intra-atom interactions --------------- cycle= 180 ------ stepsize= 0.0001 ----------------------- | Etotal =18715.794 grad(E)=30.072 E(BOND)=990.118 E(ANGL)=4349.423 | | E(VDW )=1123.951 E(CDIH)=2061.807 E(NOE )=9912.476 E(PLAN)=278.020 | ------------------------------------------------------------------------------- --------------- cycle= 190 ------ stepsize= 0.0001 ----------------------- | Etotal =18254.472 grad(E)=25.667 E(BOND)=971.202 E(ANGL)=4293.041 | | E(VDW )=1079.746 E(CDIH)=1958.121 E(NOE )=9663.514 E(PLAN)=288.847 | ------------------------------------------------------------------------------- NBONDS: found 12001 intra-atom interactions --------------- cycle= 200 ------ stepsize= 0.0001 ----------------------- | Etotal =17754.888 grad(E)=27.817 E(BOND)=913.694 E(ANGL)=4224.915 | | E(VDW )=1050.980 E(CDIH)=1811.420 E(NOE )=9455.551 E(PLAN)=298.328 | ------------------------------------------------------------------------------- NBONDS: found 11929 intra-atom interactions --------------- cycle= 210 ------ stepsize= 0.0001 ----------------------- | Etotal =17338.771 grad(E)=23.836 E(BOND)=884.316 E(ANGL)=4075.247 | | E(VDW )=1048.562 E(CDIH)=1678.831 E(NOE )=9334.734 E(PLAN)=317.081 | ------------------------------------------------------------------------------- --------------- cycle= 220 ------ stepsize= 0.0001 ----------------------- | Etotal =16997.889 grad(E)=19.068 E(BOND)=842.618 E(ANGL)=3997.763 | | E(VDW )=1063.300 E(CDIH)=1559.609 E(NOE )=9200.561 E(PLAN)=334.037 | ------------------------------------------------------------------------------- NBONDS: found 11822 intra-atom interactions --------------- cycle= 230 ------ stepsize= 0.0001 ----------------------- | Etotal =16694.461 grad(E)=24.166 E(BOND)=860.029 E(ANGL)=3962.962 | | E(VDW )=1093.257 E(CDIH)=1445.588 E(NOE )=8999.783 E(PLAN)=332.842 | ------------------------------------------------------------------------------- NBONDS: found 11735 intra-atom interactions --------------- cycle= 240 ------ stepsize= 0.0001 ----------------------- | Etotal =16297.090 grad(E)=28.306 E(BOND)=830.031 E(ANGL)=3889.483 | | E(VDW )=1076.025 E(CDIH)=1380.231 E(NOE )=8798.044 E(PLAN)=323.276 | ------------------------------------------------------------------------------- NBONDS: found 11694 intra-atom interactions --------------- cycle= 250 ------ stepsize= 0.0001 ----------------------- | Etotal =15879.262 grad(E)=29.764 E(BOND)=805.362 E(ANGL)=3765.583 | | E(VDW )=1048.623 E(CDIH)=1336.369 E(NOE )=8620.727 E(PLAN)=302.598 | ------------------------------------------------------------------------------- NBONDS: found 11627 intra-atom interactions NBONDS: found 11581 intra-atom interactions --------------- cycle= 260 ------ stepsize= 0.0001 ----------------------- | Etotal =15470.581 grad(E)=26.623 E(BOND)=805.758 E(ANGL)=3694.217 | | E(VDW )=962.435 E(CDIH)=1301.201 E(NOE )=8408.315 E(PLAN)=298.656 | ------------------------------------------------------------------------------- NBONDS: found 11498 intra-atom interactions --------------- cycle= 270 ------ stepsize= 0.0001 ----------------------- | Etotal =15050.168 grad(E)=29.302 E(BOND)=814.563 E(ANGL)=3686.248 | | E(VDW )=811.010 E(CDIH)=1252.545 E(NOE )=8179.715 E(PLAN)=306.087 | ------------------------------------------------------------------------------- --------------- cycle= 280 ------ stepsize= 0.0001 ----------------------- | Etotal =14663.290 grad(E)=21.873 E(BOND)=747.261 E(ANGL)=3626.399 | | E(VDW )=686.553 E(CDIH)=1223.215 E(NOE )=8064.612 E(PLAN)=315.251 | ------------------------------------------------------------------------------- NBONDS: found 11436 intra-atom interactions --------------- cycle= 290 ------ stepsize= 0.0001 ----------------------- | Etotal =14389.384 grad(E)=20.834 E(BOND)=714.490 E(ANGL)=3543.398 | | E(VDW )=678.031 E(CDIH)=1211.044 E(NOE )=7928.950 E(PLAN)=313.470 | ------------------------------------------------------------------------------- NBONDS: found 11353 intra-atom interactions --------------- cycle= 300 ------ stepsize= 0.0001 ----------------------- | Etotal =14159.378 grad(E)=18.527 E(BOND)=707.221 E(ANGL)=3477.771 | | E(VDW )=659.532 E(CDIH)=1234.565 E(NOE )=7777.203 E(PLAN)=303.085 | ------------------------------------------------------------------------------- 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= 431103163. ASSVEL: maxwell distribution CENMAS: Information about center of free masses position [A] : 0.00002 0.00000 0.00001 velocity [A/ps] : -0.02294 -0.12545 -0.13144 ang. mom. [amu A/ps] : -35594.72533-167282.30734 54190.63329 kin. ener. [Kcal/mol] : 2.71349 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00002 0.00000 0.00001 velocity [A/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 11343 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=24057.755 E(kin)=6149.542 temperature=3047.356 | | Etotal =17908.213 grad(E)=69.351 E(BOND)=70.722 E(ANGL)=347.777 | | E(DIHE)=0.000 E(IMPR)=7515.328 E(VDW )=659.532 E(CDIH)=1234.565 | | E(NOE )=7777.203 E(PLAN)=303.085 | ------------------------------------------------------------------------------- NBONDS: found 11367 intra-atom interactions NBONDS: found 11373 intra-atom interactions NBONDS: found 11419 intra-atom interactions NBONDS: found 11449 intra-atom interactions NBONDS: found 11409 intra-atom interactions NBONDS: found 11408 intra-atom interactions NBONDS: found 11387 intra-atom interactions NBONDS: found 11328 intra-atom interactions NBONDS: found 11312 intra-atom interactions NBONDS: found 11315 intra-atom interactions NBONDS: found 11292 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=22559.461 E(kin)=6888.183 temperature=3413.384 | | Etotal =15671.278 grad(E)=70.674 E(BOND)=2540.061 E(ANGL)=4449.301 | | E(DIHE)=0.000 E(IMPR)=3279.381 E(VDW )=289.808 E(CDIH)=651.736 | | E(NOE )=4219.511 E(PLAN)=241.479 | ------------------------------------------------------------------------------- NBONDS: found 11285 intra-atom interactions NBONDS: found 11244 intra-atom interactions NBONDS: found 11164 intra-atom interactions NBONDS: found 11147 intra-atom interactions NBONDS: found 11121 intra-atom interactions NBONDS: found 11112 intra-atom interactions NBONDS: found 11061 intra-atom interactions NBONDS: found 10981 intra-atom interactions NBONDS: found 10905 intra-atom interactions NBONDS: found 10894 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=19754.766 E(kin)=6589.124 temperature=3265.187 | | Etotal =13165.642 grad(E)=66.809 E(BOND)=2257.962 E(ANGL)=3923.046 | | E(DIHE)=0.000 E(IMPR)=2499.630 E(VDW )=480.581 E(CDIH)=503.392 | | E(NOE )=3383.011 E(PLAN)=118.020 | ------------------------------------------------------------------------------- NBONDS: found 10850 intra-atom interactions NBONDS: found 10801 intra-atom interactions NBONDS: found 10730 intra-atom interactions NBONDS: found 10675 intra-atom interactions NBONDS: found 10633 intra-atom interactions NBONDS: found 10615 intra-atom interactions NBONDS: found 10565 intra-atom interactions NBONDS: found 10494 intra-atom interactions NBONDS: found 10460 intra-atom interactions NBONDS: found 10411 intra-atom interactions NBONDS: found 10360 intra-atom interactions NBONDS: found 10281 intra-atom interactions NBONDS: found 10211 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=16897.356 E(kin)=6602.538 temperature=3271.835 | | Etotal =10294.818 grad(E)=61.529 E(BOND)=1955.984 E(ANGL)=3069.299 | | E(DIHE)=0.000 E(IMPR)=1813.919 E(VDW )=129.353 E(CDIH)=384.991 | | E(NOE )=2881.857 E(PLAN)=59.415 | ------------------------------------------------------------------------------- NBONDS: found 10214 intra-atom interactions NBONDS: found 10172 intra-atom interactions NBONDS: found 10152 intra-atom interactions NBONDS: found 10073 intra-atom interactions NBONDS: found 10030 intra-atom interactions NBONDS: found 10027 intra-atom interactions NBONDS: found 9994 intra-atom interactions NBONDS: found 9976 intra-atom interactions NBONDS: found 9948 intra-atom interactions NBONDS: found 9908 intra-atom interactions NBONDS: found 9868 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=15453.531 E(kin)=6542.862 temperature=3242.263 | | Etotal =8910.669 grad(E)=60.742 E(BOND)=1868.172 E(ANGL)=2705.765 | | E(DIHE)=0.000 E(IMPR)=1704.416 E(VDW )=149.089 E(CDIH)=459.588 | | E(NOE )=1969.131 E(PLAN)=54.509 | ------------------------------------------------------------------------------- NBONDS: found 9874 intra-atom interactions NBONDS: found 9847 intra-atom interactions NBONDS: found 9810 intra-atom interactions NBONDS: found 9843 intra-atom interactions NBONDS: found 9834 intra-atom interactions NBONDS: found 9865 intra-atom interactions NBONDS: found 9873 intra-atom interactions NBONDS: found 9847 intra-atom interactions NBONDS: found 9870 intra-atom interactions NBONDS: found 9941 intra-atom interactions NBONDS: found 9970 intra-atom interactions NBONDS: found 9960 intra-atom interactions NBONDS: found 9951 intra-atom interactions NBONDS: found 9934 intra-atom interactions NBONDS: found 9930 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=14670.668 E(kin)=6887.132 temperature=3412.863 | | Etotal =7783.536 grad(E)=61.756 E(BOND)=2143.752 E(ANGL)=2542.935 | | E(DIHE)=0.000 E(IMPR)=1514.206 E(VDW )=102.348 E(CDIH)=121.366 | | E(NOE )=1293.044 E(PLAN)=65.885 | ------------------------------------------------------------------------------- NBONDS: found 9904 intra-atom interactions NBONDS: found 9875 intra-atom interactions NBONDS: found 9856 intra-atom interactions NBONDS: found 9823 intra-atom interactions NBONDS: found 9796 intra-atom interactions NBONDS: found 9748 intra-atom interactions NBONDS: found 9695 intra-atom interactions NBONDS: found 9690 intra-atom interactions NBONDS: found 9662 intra-atom interactions NBONDS: found 9654 intra-atom interactions NBONDS: found 9632 intra-atom interactions NBONDS: found 9587 intra-atom interactions NBONDS: found 9557 intra-atom interactions NBONDS: found 9539 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=13174.392 E(kin)=6094.944 temperature=3020.301 | | Etotal =7079.449 grad(E)=60.853 E(BOND)=1669.593 E(ANGL)=2416.028 | | E(DIHE)=0.000 E(IMPR)=1306.255 E(VDW )=101.999 E(CDIH)=102.414 | | E(NOE )=1302.547 E(PLAN)=180.613 | ------------------------------------------------------------------------------- NBONDS: found 9548 intra-atom interactions NBONDS: found 9523 intra-atom interactions NBONDS: found 9494 intra-atom interactions NBONDS: found 9481 intra-atom interactions NBONDS: found 9492 intra-atom interactions NBONDS: found 9466 intra-atom interactions NBONDS: found 9490 intra-atom interactions NBONDS: found 9455 intra-atom interactions NBONDS: found 9499 intra-atom interactions NBONDS: found 9493 intra-atom interactions NBONDS: found 9485 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=12775.443 E(kin)=6117.978 temperature=3031.715 | | Etotal =6657.465 grad(E)=61.345 E(BOND)=1622.272 E(ANGL)=2366.275 | | E(DIHE)=0.000 E(IMPR)=1386.563 E(VDW )=104.387 E(CDIH)=164.493 | | E(NOE )=951.726 E(PLAN)=61.749 | ------------------------------------------------------------------------------- NBONDS: found 9447 intra-atom interactions NBONDS: found 9438 intra-atom interactions NBONDS: found 9393 intra-atom interactions NBONDS: found 9331 intra-atom interactions NBONDS: found 9296 intra-atom interactions CENMAS: Information about center of free masses position [A] : 0.00002 0.00000 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> constraints inter (all) (all) weights * 0.2 dihe 0.1 impr 0.1 vdw 20 end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep1 time=$high_timestep iasvel=current firstt=$init_t DYNAmics> tcoup=true tbath=$init_t nprint=100 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00002 0.00000 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00002 0.00000 0.00001 velocity [A/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 9295 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=17676.559 E(kin)=6132.219 temperature=3038.772 | | Etotal =11544.340 grad(E)=114.561 E(BOND)=2960.650 E(ANGL)=4635.433 | | E(DIHE)=0.000 E(IMPR)=2656.343 E(VDW )=30.936 E(CDIH)=174.891 | | E(NOE )=1023.936 E(PLAN)=62.151 | ------------------------------------------------------------------------------- NBONDS: found 9255 intra-atom interactions NBONDS: found 9282 intra-atom interactions NBONDS: found 9259 intra-atom interactions NBONDS: found 9233 intra-atom interactions NBONDS: found 9223 intra-atom interactions NBONDS: found 9262 intra-atom interactions NBONDS: found 9247 intra-atom interactions NBONDS: found 9226 intra-atom interactions NBONDS: found 9219 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=14183.696 E(kin)=6429.337 temperature=3186.006 | | Etotal =7754.359 grad(E)=87.184 E(BOND)=1966.332 E(ANGL)=2735.101 | | E(DIHE)=0.000 E(IMPR)=1900.220 E(VDW )=62.108 E(CDIH)=201.119 | | E(NOE )=836.225 E(PLAN)=53.253 | ------------------------------------------------------------------------------- NBONDS: found 9170 intra-atom interactions NBONDS: found 9183 intra-atom interactions NBONDS: found 9150 intra-atom interactions NBONDS: found 9122 intra-atom interactions NBONDS: found 9070 intra-atom interactions NBONDS: found 8991 intra-atom interactions NBONDS: found 8983 intra-atom interactions NBONDS: found 9015 intra-atom interactions NBONDS: found 9022 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=13406.875 E(kin)=6084.922 temperature=3015.335 | | Etotal =7321.952 grad(E)=86.625 E(BOND)=1767.347 E(ANGL)=2750.000 | | E(DIHE)=0.000 E(IMPR)=1712.785 E(VDW )=39.141 E(CDIH)=224.456 | | E(NOE )=793.339 E(PLAN)=34.883 | ------------------------------------------------------------------------------- NBONDS: found 9018 intra-atom interactions NBONDS: found 9039 intra-atom interactions NBONDS: found 9042 intra-atom interactions NBONDS: found 9071 intra-atom interactions NBONDS: found 9079 intra-atom interactions NBONDS: found 9065 intra-atom interactions NBONDS: found 9103 intra-atom interactions NBONDS: found 9117 intra-atom interactions NBONDS: found 9135 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=13346.496 E(kin)=6114.980 temperature=3030.229 | | Etotal =7231.517 grad(E)=84.109 E(BOND)=1606.831 E(ANGL)=2491.152 | | E(DIHE)=0.000 E(IMPR)=1784.564 E(VDW )=31.796 E(CDIH)=284.502 | | E(NOE )=996.305 E(PLAN)=36.367 | ------------------------------------------------------------------------------- NBONDS: found 9198 intra-atom interactions NBONDS: found 9195 intra-atom interactions NBONDS: found 9186 intra-atom interactions NBONDS: found 9205 intra-atom interactions NBONDS: found 9233 intra-atom interactions NBONDS: found 9279 intra-atom interactions NBONDS: found 9319 intra-atom interactions NBONDS: found 9311 intra-atom interactions NBONDS: found 9290 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=13441.207 E(kin)=6000.541 temperature=2973.520 | | Etotal =7440.666 grad(E)=84.754 E(BOND)=1869.262 E(ANGL)=2585.175 | | E(DIHE)=0.000 E(IMPR)=1637.035 E(VDW )=63.766 E(CDIH)=308.972 | | E(NOE )=934.307 E(PLAN)=42.149 | ------------------------------------------------------------------------------- NBONDS: found 9331 intra-atom interactions NBONDS: found 9373 intra-atom interactions NBONDS: found 9452 intra-atom interactions NBONDS: found 9483 intra-atom interactions NBONDS: found 9522 intra-atom interactions NBONDS: found 9542 intra-atom interactions NBONDS: found 9561 intra-atom interactions NBONDS: found 9529 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=13516.766 E(kin)=6107.622 temperature=3026.583 | | Etotal =7409.144 grad(E)=85.820 E(BOND)=1932.119 E(ANGL)=2513.506 | | E(DIHE)=0.000 E(IMPR)=1753.293 E(VDW )=45.148 E(CDIH)=277.345 | | E(NOE )=851.549 E(PLAN)=36.184 | ------------------------------------------------------------------------------- NBONDS: found 9580 intra-atom interactions NBONDS: found 9621 intra-atom interactions NBONDS: found 9597 intra-atom interactions NBONDS: found 9532 intra-atom interactions NBONDS: found 9509 intra-atom interactions NBONDS: found 9490 intra-atom interactions NBONDS: found 9494 intra-atom interactions NBONDS: found 9488 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=13454.899 E(kin)=6111.274 temperature=3028.393 | | Etotal =7343.625 grad(E)=87.646 E(BOND)=1888.038 E(ANGL)=2561.415 | | E(DIHE)=0.000 E(IMPR)=1751.127 E(VDW )=26.317 E(CDIH)=249.491 | | E(NOE )=825.254 E(PLAN)=41.982 | ------------------------------------------------------------------------------- NBONDS: found 9490 intra-atom interactions NBONDS: found 9552 intra-atom interactions NBONDS: found 9542 intra-atom interactions NBONDS: found 9581 intra-atom interactions NBONDS: found 9573 intra-atom interactions NBONDS: found 9607 intra-atom interactions NBONDS: found 9659 intra-atom interactions NBONDS: found 9694 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=13727.740 E(kin)=6127.034 temperature=3036.202 | | Etotal =7600.706 grad(E)=86.829 E(BOND)=1764.367 E(ANGL)=2818.051 | | E(DIHE)=0.000 E(IMPR)=1675.172 E(VDW )=46.651 E(CDIH)=233.842 | | E(NOE )=1024.058 E(PLAN)=38.565 | ------------------------------------------------------------------------------- NBONDS: found 9710 intra-atom interactions NBONDS: found 9767 intra-atom interactions NBONDS: found 9748 intra-atom interactions NBONDS: found 9740 intra-atom interactions CENMAS: Information about center of free masses position [A] : 0.00002 0.00000 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> constraints inter (all) (all) weights * 0.2 dihe 0.2 impr 0.2 vdw 0.01 end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> parameter nbonds repel=0.9 end end X-PLOR> dynamics verlet DYNAmics> nstep=$nstep1 time=$high_timestep iasvel=current firstt=$init_t DYNAmics> tcoup=true tbath=$init_t nprint=100 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00002 0.00000 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00002 0.00000 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based 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 9741 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=15624.457 E(kin)=6278.331 temperature=3111.177 | | Etotal =9346.126 grad(E)=99.929 E(BOND)=1830.561 E(ANGL)=2501.224 | | E(DIHE)=0.000 E(IMPR)=3692.713 E(VDW )=245.535 E(CDIH)=280.894 | | E(NOE )=758.380 E(PLAN)=36.819 | ------------------------------------------------------------------------------- NBONDS: found 9637 intra-atom interactions NBONDS: found 9608 intra-atom interactions NBONDS: found 9595 intra-atom interactions NBONDS: found 9589 intra-atom interactions NBONDS: found 9576 intra-atom interactions NBONDS: found 9569 intra-atom interactions NBONDS: found 9530 intra-atom interactions NBONDS: found 9532 intra-atom interactions NBONDS: found 9493 intra-atom interactions NBONDS: found 9558 intra-atom interactions NBONDS: found 9565 intra-atom interactions NBONDS: found 9586 intra-atom interactions NBONDS: found 9567 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=13105.064 E(kin)=6478.804 temperature=3210.520 | | Etotal =6626.260 grad(E)=90.428 E(BOND)=1668.941 E(ANGL)=2850.185 | | E(DIHE)=0.000 E(IMPR)=815.704 E(VDW )=250.247 E(CDIH)=294.886 | | E(NOE )=701.728 E(PLAN)=44.570 | ------------------------------------------------------------------------------- NBONDS: found 9557 intra-atom interactions NBONDS: found 9617 intra-atom interactions NBONDS: found 9622 intra-atom interactions NBONDS: found 9614 intra-atom interactions NBONDS: found 9620 intra-atom interactions NBONDS: found 9620 intra-atom interactions NBONDS: found 9648 intra-atom interactions NBONDS: found 9660 intra-atom interactions NBONDS: found 9652 intra-atom interactions NBONDS: found 9694 intra-atom interactions NBONDS: found 9711 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=12413.652 E(kin)=6103.010 temperature=3024.298 | | Etotal =6310.642 grad(E)=97.810 E(BOND)=1775.270 E(ANGL)=2595.084 | | E(DIHE)=0.000 E(IMPR)=777.243 E(VDW )=264.269 E(CDIH)=269.988 | | E(NOE )=611.518 E(PLAN)=17.271 | ------------------------------------------------------------------------------- NBONDS: found 9704 intra-atom interactions NBONDS: found 9679 intra-atom interactions NBONDS: found 9646 intra-atom interactions NBONDS: found 9610 intra-atom interactions NBONDS: found 9630 intra-atom interactions NBONDS: found 9617 intra-atom interactions NBONDS: found 9667 intra-atom interactions NBONDS: found 9649 intra-atom interactions NBONDS: found 9662 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=12274.551 E(kin)=5904.947 temperature=2926.149 | | Etotal =6369.604 grad(E)=92.874 E(BOND)=1925.856 E(ANGL)=2617.055 | | E(DIHE)=0.000 E(IMPR)=648.521 E(VDW )=283.704 E(CDIH)=204.459 | | E(NOE )=641.493 E(PLAN)=48.515 | ------------------------------------------------------------------------------- NBONDS: found 9673 intra-atom interactions NBONDS: found 9633 intra-atom interactions NBONDS: found 9669 intra-atom interactions NBONDS: found 9703 intra-atom interactions NBONDS: found 9740 intra-atom interactions NBONDS: found 9806 intra-atom interactions NBONDS: found 9859 intra-atom interactions NBONDS: found 9904 intra-atom interactions NBONDS: found 9907 intra-atom interactions NBONDS: found 9913 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=12075.830 E(kin)=6226.184 temperature=3085.335 | | Etotal =5849.646 grad(E)=87.711 E(BOND)=1826.295 E(ANGL)=2375.993 | | E(DIHE)=0.000 E(IMPR)=564.959 E(VDW )=284.584 E(CDIH)=143.995 | | E(NOE )=620.872 E(PLAN)=32.948 | ------------------------------------------------------------------------------- NBONDS: found 9915 intra-atom interactions NBONDS: found 9967 intra-atom interactions NBONDS: found 10019 intra-atom interactions NBONDS: found 10029 intra-atom interactions NBONDS: found 10059 intra-atom interactions NBONDS: found 10088 intra-atom interactions NBONDS: found 10100 intra-atom interactions NBONDS: found 10104 intra-atom interactions NBONDS: found 10096 intra-atom interactions NBONDS: found 10109 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=12125.833 E(kin)=6224.734 temperature=3084.617 | | Etotal =5901.100 grad(E)=91.006 E(BOND)=1694.372 E(ANGL)=2411.707 | | E(DIHE)=0.000 E(IMPR)=689.947 E(VDW )=284.221 E(CDIH)=218.933 | | E(NOE )=569.172 E(PLAN)=32.747 | ------------------------------------------------------------------------------- NBONDS: found 10099 intra-atom interactions NBONDS: found 10078 intra-atom interactions NBONDS: found 10087 intra-atom interactions NBONDS: found 10084 intra-atom interactions NBONDS: found 10047 intra-atom interactions NBONDS: found 10068 intra-atom interactions NBONDS: found 10067 intra-atom interactions NBONDS: found 10035 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=12064.089 E(kin)=6077.139 temperature=3011.477 | | Etotal =5986.951 grad(E)=90.586 E(BOND)=1876.890 E(ANGL)=2327.425 | | E(DIHE)=0.000 E(IMPR)=741.474 E(VDW )=288.894 E(CDIH)=157.800 | | E(NOE )=566.391 E(PLAN)=28.077 | ------------------------------------------------------------------------------- NBONDS: found 10055 intra-atom interactions NBONDS: found 10043 intra-atom interactions NBONDS: found 10018 intra-atom interactions NBONDS: found 10039 intra-atom interactions NBONDS: found 10055 intra-atom interactions NBONDS: found 10044 intra-atom interactions NBONDS: found 10015 intra-atom interactions NBONDS: found 10021 intra-atom interactions NBONDS: found 10017 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=12035.408 E(kin)=5955.294 temperature=2951.098 | | Etotal =6080.114 grad(E)=92.439 E(BOND)=1841.844 E(ANGL)=2419.781 | | E(DIHE)=0.000 E(IMPR)=782.693 E(VDW )=282.092 E(CDIH)=128.217 | | E(NOE )=590.560 E(PLAN)=34.928 | ------------------------------------------------------------------------------- NBONDS: found 10015 intra-atom interactions NBONDS: found 10001 intra-atom interactions NBONDS: found 10043 intra-atom interactions NBONDS: found 10082 intra-atom interactions CENMAS: Information about center of free masses position [A] : 0.00002 0.00000 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> constraints inter (all) (all) weights * 0.4 dihe 0.4 impr 0.4 vdw 0.003 end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> parameter nbonds nbxmod=-3 end end X-PLOR> dynamics verlet DYNAmics> nstep=$nstep2 time=$high_timestep iasvel=current firstt=$init_t DYNAmics> tcoup=true tbath=$init_t nprint=100 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00002 0.00000 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00002 0.00000 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 8787 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=16450.997 E(kin)=6324.929 temperature=3134.268 | | Etotal =10126.068 grad(E)=175.056 E(BOND)=3211.019 E(ANGL)=4644.407 | | E(DIHE)=0.000 E(IMPR)=1460.963 E(VDW )=34.285 E(CDIH)=113.652 | | E(NOE )=606.669 E(PLAN)=55.073 | ------------------------------------------------------------------------------- NBONDS: found 8791 intra-atom interactions NBONDS: found 8816 intra-atom interactions NBONDS: found 8819 intra-atom interactions NBONDS: found 8823 intra-atom interactions NBONDS: found 8752 intra-atom interactions NBONDS: found 8746 intra-atom interactions NBONDS: found 8805 intra-atom interactions NBONDS: found 8823 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=12673.570 E(kin)=6600.738 temperature=3270.943 | | Etotal =6072.832 grad(E)=134.664 E(BOND)=1965.725 E(ANGL)=2784.155 | | E(DIHE)=0.000 E(IMPR)=643.802 E(VDW )=39.717 E(CDIH)=195.296 | | E(NOE )=391.602 E(PLAN)=52.533 | ------------------------------------------------------------------------------- NBONDS: found 8889 intra-atom interactions NBONDS: found 8901 intra-atom interactions NBONDS: found 8889 intra-atom interactions NBONDS: found 8854 intra-atom interactions NBONDS: found 8883 intra-atom interactions NBONDS: found 8920 intra-atom interactions NBONDS: found 8967 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=12094.363 E(kin)=6114.702 temperature=3030.092 | | Etotal =5979.660 grad(E)=133.057 E(BOND)=1992.876 E(ANGL)=2473.942 | | E(DIHE)=0.000 E(IMPR)=754.629 E(VDW )=41.637 E(CDIH)=187.913 | | E(NOE )=493.931 E(PLAN)=34.732 | ------------------------------------------------------------------------------- NBONDS: found 8952 intra-atom interactions NBONDS: found 8946 intra-atom interactions NBONDS: found 8942 intra-atom interactions NBONDS: found 8961 intra-atom interactions NBONDS: found 8947 intra-atom interactions NBONDS: found 9001 intra-atom interactions NBONDS: found 8975 intra-atom interactions NBONDS: found 9006 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=12120.936 E(kin)=6130.077 temperature=3037.711 | | Etotal =5990.859 grad(E)=130.660 E(BOND)=2028.685 E(ANGL)=2613.685 | | E(DIHE)=0.000 E(IMPR)=682.311 E(VDW )=46.049 E(CDIH)=122.527 | | E(NOE )=477.765 E(PLAN)=19.836 | ------------------------------------------------------------------------------- NBONDS: found 8999 intra-atom interactions NBONDS: found 9088 intra-atom interactions NBONDS: found 9105 intra-atom interactions NBONDS: found 9088 intra-atom interactions NBONDS: found 9056 intra-atom interactions NBONDS: found 9049 intra-atom interactions NBONDS: found 9024 intra-atom interactions NBONDS: found 9041 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=12076.561 E(kin)=6034.461 temperature=2990.329 | | Etotal =6042.099 grad(E)=132.638 E(BOND)=2103.755 E(ANGL)=2450.690 | | E(DIHE)=0.000 E(IMPR)=728.666 E(VDW )=39.970 E(CDIH)=116.344 | | E(NOE )=562.998 E(PLAN)=39.678 | ------------------------------------------------------------------------------- NBONDS: found 9042 intra-atom interactions NBONDS: found 9095 intra-atom interactions NBONDS: found 9157 intra-atom interactions NBONDS: found 9191 intra-atom interactions NBONDS: found 9217 intra-atom interactions NBONDS: found 9223 intra-atom interactions NBONDS: found 9184 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=12065.608 E(kin)=5992.707 temperature=2969.638 | | Etotal =6072.901 grad(E)=135.314 E(BOND)=2020.141 E(ANGL)=2533.521 | | E(DIHE)=0.000 E(IMPR)=739.766 E(VDW )=39.278 E(CDIH)=156.413 | | E(NOE )=557.780 E(PLAN)=26.001 | ------------------------------------------------------------------------------- NBONDS: found 9194 intra-atom interactions NBONDS: found 9176 intra-atom interactions NBONDS: found 9179 intra-atom interactions NBONDS: found 9116 intra-atom interactions NBONDS: found 9123 intra-atom interactions NBONDS: found 9139 intra-atom interactions NBONDS: found 9112 intra-atom interactions NBONDS: found 9080 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=12053.055 E(kin)=5899.176 temperature=2923.289 | | Etotal =6153.879 grad(E)=134.428 E(BOND)=2088.632 E(ANGL)=2405.806 | | E(DIHE)=0.000 E(IMPR)=857.472 E(VDW )=38.695 E(CDIH)=182.550 | | E(NOE )=560.235 E(PLAN)=20.488 | ------------------------------------------------------------------------------- NBONDS: found 9149 intra-atom interactions NBONDS: found 9108 intra-atom interactions NBONDS: found 9150 intra-atom interactions NBONDS: found 9122 intra-atom interactions NBONDS: found 9126 intra-atom interactions NBONDS: found 9089 intra-atom interactions NBONDS: found 9111 intra-atom interactions NBONDS: found 9176 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=11957.268 E(kin)=6030.348 temperature=2988.290 | | Etotal =5926.921 grad(E)=131.986 E(BOND)=1683.820 E(ANGL)=2632.989 | | E(DIHE)=0.000 E(IMPR)=760.090 E(VDW )=38.000 E(CDIH)=158.022 | | E(NOE )=611.565 E(PLAN)=42.436 | ------------------------------------------------------------------------------- NBONDS: found 9164 intra-atom interactions NBONDS: found 9175 intra-atom interactions NBONDS: found 9186 intra-atom interactions NBONDS: found 9199 intra-atom interactions NBONDS: found 9273 intra-atom interactions NBONDS: found 9274 intra-atom interactions NBONDS: found 9301 intra-atom interactions --------------- step= 800 at 1.60000 ps -------------------------------- | E(kin)+E(total)=11890.065 E(kin)=6012.745 temperature=2979.568 | | Etotal =5877.320 grad(E)=131.942 E(BOND)=1847.175 E(ANGL)=2606.118 | | E(DIHE)=0.000 E(IMPR)=718.905 E(VDW )=43.654 E(CDIH)=131.555 | | E(NOE )=494.138 E(PLAN)=35.776 | ------------------------------------------------------------------------------- NBONDS: found 9295 intra-atom interactions NBONDS: found 9344 intra-atom interactions NBONDS: found 9369 intra-atom interactions NBONDS: found 9346 intra-atom interactions NBONDS: found 9332 intra-atom interactions NBONDS: found 9388 intra-atom interactions NBONDS: found 9458 intra-atom interactions NBONDS: found 9437 intra-atom interactions --------------- step= 900 at 1.80000 ps -------------------------------- | E(kin)+E(total)=11927.066 E(kin)=6186.517 temperature=3065.679 | | Etotal =5740.548 grad(E)=131.300 E(BOND)=1869.692 E(ANGL)=2458.144 | | E(DIHE)=0.000 E(IMPR)=645.295 E(VDW )=46.797 E(CDIH)=140.749 | | E(NOE )=549.349 E(PLAN)=30.521 | ------------------------------------------------------------------------------- NBONDS: found 9481 intra-atom interactions NBONDS: found 9509 intra-atom interactions NBONDS: found 9511 intra-atom interactions NBONDS: found 9526 intra-atom interactions NBONDS: found 9612 intra-atom interactions NBONDS: found 9682 intra-atom interactions NBONDS: found 9783 intra-atom interactions --------------- step= 1000 at 2.00000 ps -------------------------------- | E(kin)+E(total)=11979.077 E(kin)=6149.307 temperature=3047.240 | | Etotal =5829.770 grad(E)=132.882 E(BOND)=1970.579 E(ANGL)=2401.656 | | E(DIHE)=0.000 E(IMPR)=741.542 E(VDW )=53.235 E(CDIH)=182.099 | | E(NOE )=459.227 E(PLAN)=21.432 | ------------------------------------------------------------------------------- NBONDS: found 9801 intra-atom interactions NBONDS: found 9871 intra-atom interactions NBONDS: found 9897 intra-atom interactions NBONDS: found 9967 intra-atom interactions NBONDS: found 9993 intra-atom interactions NBONDS: found 10069 intra-atom interactions NBONDS: found 10062 intra-atom interactions NBONDS: found 10130 intra-atom interactions --------------- step= 1100 at 2.20000 ps -------------------------------- | E(kin)+E(total)=11940.436 E(kin)=6341.308 temperature=3142.384 | | Etotal =5599.128 grad(E)=128.765 E(BOND)=1965.103 E(ANGL)=2360.546 | | E(DIHE)=0.000 E(IMPR)=568.669 E(VDW )=57.727 E(CDIH)=179.712 | | E(NOE )=442.548 E(PLAN)=24.823 | ------------------------------------------------------------------------------- NBONDS: found 10273 intra-atom interactions NBONDS: found 10408 intra-atom interactions NBONDS: found 10441 intra-atom interactions NBONDS: found 10536 intra-atom interactions NBONDS: found 10604 intra-atom interactions NBONDS: found 10637 intra-atom interactions NBONDS: found 10694 intra-atom interactions --------------- step= 1200 at 2.40000 ps -------------------------------- | E(kin)+E(total)=11976.367 E(kin)=6047.805 temperature=2996.941 | | Etotal =5928.562 grad(E)=129.288 E(BOND)=1939.901 E(ANGL)=2539.530 | | E(DIHE)=0.000 E(IMPR)=797.596 E(VDW )=64.924 E(CDIH)=187.349 | | E(NOE )=375.706 E(PLAN)=23.556 | ------------------------------------------------------------------------------- NBONDS: found 10779 intra-atom interactions NBONDS: found 10884 intra-atom interactions NBONDS: found 10927 intra-atom interactions NBONDS: found 10899 intra-atom interactions NBONDS: found 10985 intra-atom interactions NBONDS: found 11073 intra-atom interactions NBONDS: found 11109 intra-atom interactions NBONDS: found 11128 intra-atom interactions --------------- step= 1300 at 2.60000 ps -------------------------------- | E(kin)+E(total)=11967.192 E(kin)=6016.528 temperature=2981.442 | | Etotal =5950.663 grad(E)=133.667 E(BOND)=1989.727 E(ANGL)=2411.197 | | E(DIHE)=0.000 E(IMPR)=802.941 E(VDW )=72.150 E(CDIH)=225.983 | | E(NOE )=422.594 E(PLAN)=26.072 | ------------------------------------------------------------------------------- NBONDS: found 11235 intra-atom interactions NBONDS: found 11317 intra-atom interactions NBONDS: found 11373 intra-atom interactions NBONDS: found 11417 intra-atom interactions NBONDS: found 11505 intra-atom interactions NBONDS: found 11602 intra-atom interactions NBONDS: found 11666 intra-atom interactions NBONDS: found 11706 intra-atom interactions --------------- step= 1400 at 2.80000 ps -------------------------------- | E(kin)+E(total)=11970.868 E(kin)=5914.282 temperature=2930.775 | | Etotal =6056.586 grad(E)=132.205 E(BOND)=1838.893 E(ANGL)=2617.052 | | E(DIHE)=0.000 E(IMPR)=778.019 E(VDW )=81.689 E(CDIH)=200.609 | | E(NOE )=505.830 E(PLAN)=34.492 | ------------------------------------------------------------------------------- NBONDS: found 11771 intra-atom interactions NBONDS: found 11740 intra-atom interactions NBONDS: found 11781 intra-atom interactions NBONDS: found 11826 intra-atom interactions NBONDS: found 11861 intra-atom interactions NBONDS: found 11804 intra-atom interactions NBONDS: found 11790 intra-atom interactions --------------- step= 1500 at 3.00000 ps -------------------------------- | E(kin)+E(total)=12030.206 E(kin)=6144.371 temperature=3044.794 | | Etotal =5885.835 grad(E)=130.223 E(BOND)=1975.293 E(ANGL)=2300.158 | | E(DIHE)=0.000 E(IMPR)=705.410 E(VDW )=86.481 E(CDIH)=206.679 | | E(NOE )=573.426 E(PLAN)=38.389 | ------------------------------------------------------------------------------- NBONDS: found 11680 intra-atom interactions NBONDS: found 11723 intra-atom interactions NBONDS: found 11752 intra-atom interactions NBONDS: found 11730 intra-atom interactions NBONDS: found 11762 intra-atom interactions NBONDS: found 11772 intra-atom interactions NBONDS: found 11698 intra-atom interactions --------------- step= 1600 at 3.20000 ps -------------------------------- | E(kin)+E(total)=11914.307 E(kin)=5866.601 temperature=2907.147 | | Etotal =6047.706 grad(E)=132.450 E(BOND)=1966.700 E(ANGL)=2532.416 | | E(DIHE)=0.000 E(IMPR)=679.701 E(VDW )=92.571 E(CDIH)=175.564 | | E(NOE )=577.277 E(PLAN)=23.477 | ------------------------------------------------------------------------------- NBONDS: found 11699 intra-atom interactions NBONDS: found 11671 intra-atom interactions NBONDS: found 11614 intra-atom interactions NBONDS: found 11644 intra-atom interactions NBONDS: found 11636 intra-atom interactions NBONDS: found 11748 intra-atom interactions NBONDS: found 11848 intra-atom interactions NBONDS: found 11866 intra-atom interactions --------------- step= 1700 at 3.40000 ps -------------------------------- | E(kin)+E(total)=12024.886 E(kin)=6217.733 temperature=3081.148 | | Etotal =5807.152 grad(E)=128.606 E(BOND)=1915.501 E(ANGL)=2362.791 | | E(DIHE)=0.000 E(IMPR)=661.678 E(VDW )=88.738 E(CDIH)=191.494 | | E(NOE )=558.185 E(PLAN)=28.765 | ------------------------------------------------------------------------------- NBONDS: found 11910 intra-atom interactions NBONDS: found 11923 intra-atom interactions NBONDS: found 11885 intra-atom interactions NBONDS: found 11837 intra-atom interactions NBONDS: found 11861 intra-atom interactions NBONDS: found 11822 intra-atom interactions NBONDS: found 11776 intra-atom interactions NBONDS: found 11760 intra-atom interactions --------------- step= 1800 at 3.60000 ps -------------------------------- | E(kin)+E(total)=11993.626 E(kin)=6021.658 temperature=2983.985 | | Etotal =5971.968 grad(E)=131.990 E(BOND)=1876.150 E(ANGL)=2503.876 | | E(DIHE)=0.000 E(IMPR)=750.367 E(VDW )=78.752 E(CDIH)=178.337 | | E(NOE )=541.798 E(PLAN)=42.688 | ------------------------------------------------------------------------------- NBONDS: found 11728 intra-atom interactions NBONDS: found 11719 intra-atom interactions NBONDS: found 11726 intra-atom interactions NBONDS: found 11741 intra-atom interactions NBONDS: found 11874 intra-atom interactions NBONDS: found 11984 intra-atom interactions NBONDS: found 12076 intra-atom interactions --------------- step= 1900 at 3.80000 ps -------------------------------- | E(kin)+E(total)=12034.987 E(kin)=5931.139 temperature=2939.129 | | Etotal =6103.848 grad(E)=135.170 E(BOND)=2085.615 E(ANGL)=2522.468 | | E(DIHE)=0.000 E(IMPR)=716.246 E(VDW )=86.574 E(CDIH)=178.521 | | E(NOE )=484.980 E(PLAN)=29.445 | ------------------------------------------------------------------------------- NBONDS: found 12127 intra-atom interactions NBONDS: found 12151 intra-atom interactions NBONDS: found 12198 intra-atom interactions NBONDS: found 12231 intra-atom interactions NBONDS: found 12252 intra-atom interactions NBONDS: found 12257 intra-atom interactions NBONDS: found 12276 intra-atom interactions NBONDS: found 12289 intra-atom interactions --------------- step= 2000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=12058.174 E(kin)=6322.379 temperature=3133.004 | | Etotal =5735.795 grad(E)=129.711 E(BOND)=1834.331 E(ANGL)=2457.438 | | E(DIHE)=0.000 E(IMPR)=703.517 E(VDW )=89.246 E(CDIH)=132.371 | | E(NOE )=493.676 E(PLAN)=25.217 | ------------------------------------------------------------------------------- NBONDS: found 12282 intra-atom interactions NBONDS: found 12303 intra-atom interactions NBONDS: found 12254 intra-atom interactions NBONDS: found 12240 intra-atom interactions NBONDS: found 12203 intra-atom interactions NBONDS: found 12190 intra-atom interactions NBONDS: found 12143 intra-atom interactions --------------- step= 2100 at 4.20000 ps -------------------------------- | E(kin)+E(total)=12004.436 E(kin)=6029.871 temperature=2988.054 | | Etotal =5974.564 grad(E)=132.534 E(BOND)=1872.255 E(ANGL)=2545.961 | | E(DIHE)=0.000 E(IMPR)=765.539 E(VDW )=93.253 E(CDIH)=158.138 | | E(NOE )=509.453 E(PLAN)=29.965 | ------------------------------------------------------------------------------- NBONDS: found 12201 intra-atom interactions NBONDS: found 12249 intra-atom interactions NBONDS: found 12231 intra-atom interactions NBONDS: found 12357 intra-atom interactions NBONDS: found 12345 intra-atom interactions NBONDS: found 12310 intra-atom interactions NBONDS: found 12249 intra-atom interactions --------------- step= 2200 at 4.40000 ps -------------------------------- | E(kin)+E(total)=12158.062 E(kin)=6039.733 temperature=2992.941 | | Etotal =6118.330 grad(E)=131.652 E(BOND)=2056.084 E(ANGL)=2538.669 | | E(DIHE)=0.000 E(IMPR)=596.077 E(VDW )=97.626 E(CDIH)=142.743 | | E(NOE )=658.886 E(PLAN)=28.246 | ------------------------------------------------------------------------------- NBONDS: found 12113 intra-atom interactions NBONDS: found 12074 intra-atom interactions NBONDS: found 12055 intra-atom interactions NBONDS: found 12067 intra-atom interactions NBONDS: found 12069 intra-atom interactions NBONDS: found 12115 intra-atom interactions NBONDS: found 12141 intra-atom interactions NBONDS: found 12172 intra-atom interactions --------------- step= 2300 at 4.60000 ps -------------------------------- | E(kin)+E(total)=12214.297 E(kin)=6083.784 temperature=3014.770 | | Etotal =6130.513 grad(E)=131.905 E(BOND)=2018.892 E(ANGL)=2604.027 | | E(DIHE)=0.000 E(IMPR)=669.840 E(VDW )=90.382 E(CDIH)=213.704 | | E(NOE )=508.472 E(PLAN)=25.197 | ------------------------------------------------------------------------------- NBONDS: found 12160 intra-atom interactions NBONDS: found 12226 intra-atom interactions NBONDS: found 12216 intra-atom interactions NBONDS: found 12185 intra-atom interactions NBONDS: found 12125 intra-atom interactions NBONDS: found 12091 intra-atom interactions NBONDS: found 12081 intra-atom interactions --------------- step= 2400 at 4.80000 ps -------------------------------- | E(kin)+E(total)=12061.032 E(kin)=6041.482 temperature=2993.808 | | Etotal =6019.549 grad(E)=133.577 E(BOND)=1821.345 E(ANGL)=2718.379 | | E(DIHE)=0.000 E(IMPR)=713.549 E(VDW )=86.461 E(CDIH)=164.357 | | E(NOE )=479.374 E(PLAN)=36.085 | ------------------------------------------------------------------------------- NBONDS: found 11992 intra-atom interactions NBONDS: found 11942 intra-atom interactions NBONDS: found 11967 intra-atom interactions NBONDS: found 11925 intra-atom interactions NBONDS: found 11929 intra-atom interactions NBONDS: found 11943 intra-atom interactions NBONDS: found 11967 intra-atom interactions --------------- step= 2500 at 5.00000 ps -------------------------------- | E(kin)+E(total)=12093.176 E(kin)=5995.965 temperature=2971.252 | | Etotal =6097.211 grad(E)=133.531 E(BOND)=2005.045 E(ANGL)=2517.181 | | E(DIHE)=0.000 E(IMPR)=792.544 E(VDW )=81.219 E(CDIH)=136.511 | | E(NOE )=540.502 E(PLAN)=24.208 | ------------------------------------------------------------------------------- NBONDS: found 11933 intra-atom interactions NBONDS: found 11849 intra-atom interactions NBONDS: found 11816 intra-atom interactions NBONDS: found 11771 intra-atom interactions NBONDS: found 11679 intra-atom interactions NBONDS: found 11657 intra-atom interactions NBONDS: found 11607 intra-atom interactions NBONDS: found 11612 intra-atom interactions --------------- step= 2600 at 5.20000 ps -------------------------------- | E(kin)+E(total)=11977.068 E(kin)=6288.318 temperature=3116.126 | | Etotal =5688.750 grad(E)=128.110 E(BOND)=1902.259 E(ANGL)=2433.307 | | E(DIHE)=0.000 E(IMPR)=677.879 E(VDW )=71.434 E(CDIH)=164.825 | | E(NOE )=407.501 E(PLAN)=31.546 | ------------------------------------------------------------------------------- NBONDS: found 11598 intra-atom interactions NBONDS: found 11566 intra-atom interactions NBONDS: found 11552 intra-atom interactions NBONDS: found 11497 intra-atom interactions NBONDS: found 11464 intra-atom interactions NBONDS: found 11463 intra-atom interactions NBONDS: found 11440 intra-atom interactions NBONDS: found 11430 intra-atom interactions --------------- step= 2700 at 5.40000 ps -------------------------------- | E(kin)+E(total)=11983.536 E(kin)=6349.115 temperature=3146.253 | | Etotal =5634.421 grad(E)=126.808 E(BOND)=1804.569 E(ANGL)=2494.858 | | E(DIHE)=0.000 E(IMPR)=694.837 E(VDW )=66.251 E(CDIH)=160.054 | | E(NOE )=375.907 E(PLAN)=37.945 | ------------------------------------------------------------------------------- NBONDS: found 11467 intra-atom interactions NBONDS: found 11468 intra-atom interactions NBONDS: found 11450 intra-atom interactions NBONDS: found 11441 intra-atom interactions NBONDS: found 11402 intra-atom interactions NBONDS: found 11397 intra-atom interactions NBONDS: found 11437 intra-atom interactions NBONDS: found 11440 intra-atom interactions NBONDS: found 11441 intra-atom interactions --------------- step= 2800 at 5.60000 ps -------------------------------- | E(kin)+E(total)=11907.087 E(kin)=6230.997 temperature=3087.721 | | Etotal =5676.090 grad(E)=126.554 E(BOND)=1943.749 E(ANGL)=2244.737 | | E(DIHE)=0.000 E(IMPR)=715.448 E(VDW )=69.485 E(CDIH)=203.644 | | E(NOE )=465.410 E(PLAN)=33.616 | ------------------------------------------------------------------------------- NBONDS: found 11358 intra-atom interactions NBONDS: found 11298 intra-atom interactions NBONDS: found 11317 intra-atom interactions NBONDS: found 11290 intra-atom interactions NBONDS: found 11281 intra-atom interactions NBONDS: found 11251 intra-atom interactions --------------- step= 2900 at 5.80000 ps -------------------------------- | E(kin)+E(total)=12016.541 E(kin)=6076.136 temperature=3010.980 | | Etotal =5940.405 grad(E)=128.944 E(BOND)=1914.537 E(ANGL)=2585.464 | | E(DIHE)=0.000 E(IMPR)=628.674 E(VDW )=70.379 E(CDIH)=185.946 | | E(NOE )=514.557 E(PLAN)=40.849 | ------------------------------------------------------------------------------- NBONDS: found 11347 intra-atom interactions NBONDS: found 11403 intra-atom interactions NBONDS: found 11514 intra-atom interactions NBONDS: found 11523 intra-atom interactions NBONDS: found 11557 intra-atom interactions NBONDS: found 11573 intra-atom interactions NBONDS: found 11600 intra-atom interactions NBONDS: found 11687 intra-atom interactions --------------- step= 3000 at 6.00000 ps -------------------------------- | E(kin)+E(total)=12064.377 E(kin)=6064.246 temperature=3005.089 | | Etotal =6000.131 grad(E)=132.373 E(BOND)=2086.461 E(ANGL)=2401.240 | | E(DIHE)=0.000 E(IMPR)=702.529 E(VDW )=75.443 E(CDIH)=153.763 | | E(NOE )=535.232 E(PLAN)=45.463 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00002 0.00000 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> constraints inter (all) (all) weights * 1 dihe 1 impr 1 vdw 0.003 end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep1 time=$high_timestep iasvel=current firstt=$init_t DYNAmics> tcoup=true tbath=$init_t nprint=100 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00002 0.00000 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00002 0.00000 0.00001 velocity [A/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 11687 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=19849.722 E(kin)=6064.246 temperature=3005.089 | | Etotal =13785.475 grad(E)=326.986 E(BOND)=5216.152 E(ANGL)=6003.100 | | E(DIHE)=0.000 E(IMPR)=1756.323 E(VDW )=75.443 E(CDIH)=153.763 | | E(NOE )=535.232 E(PLAN)=45.463 | ------------------------------------------------------------------------------- NBONDS: found 11680 intra-atom interactions NBONDS: found 11629 intra-atom interactions NBONDS: found 11705 intra-atom interactions NBONDS: found 11685 intra-atom interactions NBONDS: found 11726 intra-atom interactions NBONDS: found 11634 intra-atom interactions NBONDS: found 11625 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=13383.798 E(kin)=6462.133 temperature=3202.258 | | Etotal =6921.666 grad(E)=228.977 E(BOND)=2379.260 E(ANGL)=3067.044 | | E(DIHE)=0.000 E(IMPR)=807.625 E(VDW )=72.980 E(CDIH)=188.465 | | E(NOE )=378.928 E(PLAN)=27.363 | ------------------------------------------------------------------------------- NBONDS: found 11656 intra-atom interactions NBONDS: found 11629 intra-atom interactions NBONDS: found 11534 intra-atom interactions NBONDS: found 11577 intra-atom interactions NBONDS: found 11555 intra-atom interactions NBONDS: found 11515 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=12563.934 E(kin)=6087.279 temperature=3016.502 | | Etotal =6476.655 grad(E)=221.660 E(BOND)=2317.711 E(ANGL)=2680.978 | | E(DIHE)=0.000 E(IMPR)=690.314 E(VDW )=70.165 E(CDIH)=217.205 | | E(NOE )=473.549 E(PLAN)=26.733 | ------------------------------------------------------------------------------- NBONDS: found 11495 intra-atom interactions NBONDS: found 11505 intra-atom interactions NBONDS: found 11444 intra-atom interactions NBONDS: found 11381 intra-atom interactions NBONDS: found 11401 intra-atom interactions NBONDS: found 11399 intra-atom interactions NBONDS: found 11307 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=12461.905 E(kin)=6007.032 temperature=2976.736 | | Etotal =6454.874 grad(E)=218.178 E(BOND)=2203.584 E(ANGL)=2826.531 | | E(DIHE)=0.000 E(IMPR)=770.087 E(VDW )=69.477 E(CDIH)=154.958 | | E(NOE )=405.577 E(PLAN)=24.660 | ------------------------------------------------------------------------------- NBONDS: found 11322 intra-atom interactions NBONDS: found 11328 intra-atom interactions NBONDS: found 11283 intra-atom interactions NBONDS: found 11289 intra-atom interactions NBONDS: found 11242 intra-atom interactions NBONDS: found 11216 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=12346.560 E(kin)=5943.083 temperature=2945.047 | | Etotal =6403.477 grad(E)=222.343 E(BOND)=2240.476 E(ANGL)=2745.801 | | E(DIHE)=0.000 E(IMPR)=749.419 E(VDW )=74.086 E(CDIH)=162.674 | | E(NOE )=403.276 E(PLAN)=27.746 | ------------------------------------------------------------------------------- NBONDS: found 11295 intra-atom interactions NBONDS: found 11289 intra-atom interactions NBONDS: found 11262 intra-atom interactions NBONDS: found 11250 intra-atom interactions NBONDS: found 11333 intra-atom interactions NBONDS: found 11421 intra-atom interactions NBONDS: found 11427 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=12357.117 E(kin)=5876.463 temperature=2912.034 | | Etotal =6480.654 grad(E)=225.759 E(BOND)=2302.524 E(ANGL)=2749.382 | | E(DIHE)=0.000 E(IMPR)=850.179 E(VDW )=80.860 E(CDIH)=142.272 | | E(NOE )=323.496 E(PLAN)=31.942 | ------------------------------------------------------------------------------- NBONDS: found 11451 intra-atom interactions NBONDS: found 11428 intra-atom interactions NBONDS: found 11552 intra-atom interactions NBONDS: found 11601 intra-atom interactions NBONDS: found 11681 intra-atom interactions NBONDS: found 11630 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=12440.879 E(kin)=6067.800 temperature=3006.850 | | Etotal =6373.079 grad(E)=218.650 E(BOND)=2250.281 E(ANGL)=2594.108 | | E(DIHE)=0.000 E(IMPR)=784.710 E(VDW )=87.426 E(CDIH)=173.310 | | E(NOE )=447.864 E(PLAN)=35.380 | ------------------------------------------------------------------------------- NBONDS: found 11537 intra-atom interactions NBONDS: found 11494 intra-atom interactions NBONDS: found 11535 intra-atom interactions NBONDS: found 11406 intra-atom interactions NBONDS: found 11491 intra-atom interactions NBONDS: found 11483 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=12402.484 E(kin)=5981.494 temperature=2964.081 | | Etotal =6420.991 grad(E)=213.658 E(BOND)=2180.827 E(ANGL)=2662.484 | | E(DIHE)=0.000 E(IMPR)=910.404 E(VDW )=83.107 E(CDIH)=171.721 | | E(NOE )=383.040 E(PLAN)=29.408 | ------------------------------------------------------------------------------- NBONDS: found 11496 intra-atom interactions NBONDS: found 11458 intra-atom interactions NBONDS: found 11370 intra-atom interactions CENMAS: Information about center of free masses position [A] : 0.00002 0.00000 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> if ($image=1) then NEXTCD: condition evaluated as false X-PLOR> vector do (store7=x) (all) ! Store first image in stores. X-PLOR> vector do (store8=y) (all) X-PLOR> vector do (store9=z) (all) X-PLOR> vector do (store4=vx) (all) X-PLOR> vector do (store5=vy) (all) X-PLOR> vector do (store6=vz) (all) X-PLOR> end if X-PLOR> X-PLOR>end loop imag X-PLOR>for $image in (1 -1) loop imag X-PLOR> X-PLOR> coordinates initialize end X-PLOR> coordinates X-PLOR>REMARK FILENAME="/csb/pbm/0/dcs/ws/xplor/italy2/dg.pdb" X-PLOR>REMARK DATE:17-Aug-96 18:41:48 created by user: X-PLOR>ATOM 1 P GUA 1 14.425 5.332 4.817 1.00 0.00 A X-PLOR>ATOM 2 O1P GUA 1 11.811 3.993 9.345 1.00 0.00 A X-PLOR>ATOM 3 O2P GUA 1 11.779 4.462 9.445 1.00 0.00 A X-PLOR>ATOM 4 O5' GUA 1 12.560 4.912 5.700 1.00 0.00 A X-PLOR>ATOM 5 H5T GUA 1 14.518 5.928 6.855 1.00 0.00 A X-PLOR>ATOM 6 O5T GUA 1 13.628 5.074 7.058 1.00 0.00 A X-PLOR>ATOM 7 C5' GUA 1 10.321 4.145 8.222 1.00 0.00 A X-PLOR>ATOM 8 H5' GUA 1 12.908 2.620 6.445 1.00 0.00 A X-PLOR>ATOM 9 H5'' GUA 1 11.477 4.564 5.388 1.00 0.00 A X-PLOR>ATOM 10 C4' GUA 1 11.847 4.412 4.914 1.00 0.00 A X-PLOR>ATOM 11 H4' GUA 1 10.989 3.571 6.434 1.00 0.00 A X-PLOR>ATOM 12 O4' GUA 1 11.773 4.080 4.321 1.00 0.00 A X-PLOR>ATOM 13 C1' GUA 1 11.240 3.445 4.901 1.00 0.00 A X-PLOR>ATOM 14 H1' GUA 1 11.387 4.802 4.013 1.00 0.00 A X-PLOR>ATOM 15 N9 GUA 1 12.409 3.680 3.356 1.00 0.00 A X-PLOR>ATOM 16 C4 GUA 1 13.270 1.851 3.366 1.00 0.00 A X-PLOR>ATOM 17 N3 GUA 1 11.967 2.428 3.152 1.00 0.00 A X-PLOR>ATOM 18 C2 GUA 1 11.280 5.220 1.310 1.00 0.00 A X-PLOR>ATOM 19 N2 GUA 1 12.263 0.922 2.399 1.00 0.00 A X-PLOR>ATOM 20 H21 GUA 1 9.985 2.673 3.749 1.00 0.00 A X-PLOR>ATOM 21 H22 GUA 1 11.152 1.659 1.782 1.00 0.00 A X-PLOR>ATOM 22 N1 GUA 1 11.272 3.388 1.052 1.00 0.00 A X-PLOR>ATOM 23 H1 GUA 1 10.276 3.667 0.933 1.00 0.00 A X-PLOR>ATOM 24 C6 GUA 1 11.579 4.039 1.652 1.00 0.00 A X-PLOR>ATOM 25 O6 GUA 1 10.477 4.397 0.837 1.00 0.00 A X-PLOR>ATOM 26 C5 GUA 1 13.787 3.783 1.133 1.00 0.00 A X-PLOR>ATOM 27 N7 GUA 1 11.765 4.796 2.766 1.00 0.00 A X-PLOR>ATOM 28 C8 GUA 1 12.467 2.264 4.619 1.00 0.00 A X-PLOR>ATOM 29 H8 GUA 1 12.618 3.334 3.464 1.00 0.00 A X-PLOR>ATOM 30 C2' GUA 1 10.332 4.321 5.468 1.00 0.00 A X-PLOR>ATOM 31 H2' GUA 1 10.066 2.307 4.817 1.00 0.00 A X-PLOR>ATOM 32 O2' GUA 1 10.561 2.949 5.663 1.00 0.00 A X-PLOR>ATOM 33 HO2' GUA 1 11.190 1.361 5.662 1.00 0.00 A X-PLOR>ATOM 34 C3' GUA 1 10.282 5.076 5.117 1.00 0.00 A X-PLOR>ATOM 35 H3' GUA 1 8.772 3.940 5.109 1.00 0.00 A X-PLOR>ATOM 36 O3' GUA 1 9.392 3.005 7.382 1.00 0.00 A X-PLOR>ATOM 37 P GUA 2 11.552 3.565 6.873 1.00 0.00 A X-PLOR>ATOM 38 O1P GUA 2 12.101 2.868 6.929 1.00 0.00 A X-PLOR>ATOM 39 O2P GUA 2 9.945 3.487 8.443 1.00 0.00 A X-PLOR>ATOM 40 O5' GUA 2 8.742 1.211 7.362 1.00 0.00 A X-PLOR>ATOM 41 C5' GUA 2 10.921 1.113 5.606 1.00 0.00 A X-PLOR>ATOM 42 H5' GUA 2 9.392 1.341 7.095 1.00 0.00 A X-PLOR>ATOM 43 H5'' GUA 2 8.848 2.365 6.275 1.00 0.00 A X-PLOR>ATOM 44 C4' GUA 2 9.958 -0.065 5.729 1.00 0.00 A X-PLOR>ATOM 45 H4' GUA 2 8.966 1.011 5.624 1.00 0.00 A X-PLOR>ATOM 46 O4' GUA 2 9.771 0.366 5.665 1.00 0.00 A X-PLOR>ATOM 47 C1' GUA 2 9.896 0.574 4.706 1.00 0.00 A X-PLOR>ATOM 48 H1' GUA 2 8.616 2.262 4.615 1.00 0.00 A X-PLOR>ATOM 49 N9 GUA 2 9.510 1.300 4.421 1.00 0.00 A X-PLOR>ATOM 50 C4 GUA 2 10.000 2.893 3.081 1.00 0.00 A X-PLOR>ATOM 51 N3 GUA 2 10.020 0.566 1.972 1.00 0.00 A X-PLOR>ATOM 52 C2 GUA 2 10.321 0.811 0.871 1.00 0.00 A X-PLOR>ATOM 53 N2 GUA 2 9.597 1.342 1.050 1.00 0.00 A X-PLOR>ATOM 54 H21 GUA 2 7.930 -0.716 1.198 1.00 0.00 A X-PLOR>ATOM 55 H22 GUA 2 8.778 -1.071 1.667 1.00 0.00 A X-PLOR>ATOM 56 N1 GUA 2 8.597 2.172 1.534 1.00 0.00 A X-PLOR>ATOM 57 H1 GUA 2 8.437 2.082 0.607 1.00 0.00 A X-PLOR>ATOM 58 C6 GUA 2 9.330 3.554 1.556 1.00 0.00 A X-PLOR>ATOM 59 O6 GUA 2 9.511 3.051 0.848 1.00 0.00 A X-PLOR>ATOM 60 C5 GUA 2 9.696 2.917 2.610 1.00 0.00 A X-PLOR>ATOM 61 N7 GUA 2 10.344 1.157 3.259 1.00 0.00 A X-PLOR>ATOM 62 C8 GUA 2 10.404 2.158 3.194 1.00 0.00 A X-PLOR>ATOM 63 H8 GUA 2 8.087 3.329 3.660 1.00 0.00 A X-PLOR>ATOM 64 C2' GUA 2 8.642 0.967 4.832 1.00 0.00 A X-PLOR>ATOM 65 H2' GUA 2 8.688 -0.137 3.704 1.00 0.00 A X-PLOR>ATOM 66 O2' GUA 2 8.140 0.827 5.303 1.00 0.00 A X-PLOR>ATOM 67 HO2' GUA 2 9.349 0.412 4.913 1.00 0.00 A X-PLOR>ATOM 68 C3' GUA 2 8.311 2.122 5.510 1.00 0.00 A X-PLOR>ATOM 69 H3' GUA 2 7.748 1.780 4.553 1.00 0.00 A X-PLOR>ATOM 70 O3' GUA 2 8.805 0.341 5.747 1.00 0.00 A X-PLOR>ATOM 71 P CYT 3 9.451 -0.456 7.374 1.00 0.00 A X-PLOR>ATOM 72 O1P CYT 3 8.795 -1.910 7.782 1.00 0.00 A X-PLOR>ATOM 73 O2P CYT 3 8.477 -2.452 7.243 1.00 0.00 A X-PLOR>ATOM 74 O5' CYT 3 8.055 -0.813 6.330 1.00 0.00 A X-PLOR>ATOM 75 C5' CYT 3 7.750 -1.799 6.600 1.00 0.00 A X-PLOR>ATOM 76 H5' CYT 3 7.263 -0.376 6.238 1.00 0.00 A X-PLOR>ATOM 77 H5'' CYT 3 6.972 -1.662 6.584 1.00 0.00 A X-PLOR>ATOM 78 C4' CYT 3 8.615 -3.714 4.794 1.00 0.00 A X-PLOR>ATOM 79 H4' CYT 3 7.960 -2.659 4.934 1.00 0.00 A X-PLOR>ATOM 80 O4' CYT 3 7.216 -2.007 4.986 1.00 0.00 A X-PLOR>ATOM 81 C1' CYT 3 8.443 -2.984 3.779 1.00 0.00 A X-PLOR>ATOM 82 H1' CYT 3 7.490 -1.648 3.905 1.00 0.00 A X-PLOR>ATOM 83 N1 CYT 3 8.481 -1.682 3.367 1.00 0.00 A X-PLOR>ATOM 84 C6 CYT 3 8.097 -0.687 4.376 1.00 0.00 A X-PLOR>ATOM 85 H6 CYT 3 6.812 0.373 4.609 1.00 0.00 A X-PLOR>ATOM 86 C2 CYT 3 8.215 -0.555 2.688 1.00 0.00 A X-PLOR>ATOM 87 O2 CYT 3 7.592 -0.138 1.847 1.00 0.00 A X-PLOR>ATOM 88 N3 CYT 3 7.156 1.241 1.916 1.00 0.00 A X-PLOR>ATOM 89 C4 CYT 3 6.852 2.135 2.186 1.00 0.00 A X-PLOR>ATOM 90 N4 CYT 3 6.398 2.314 1.974 1.00 0.00 A X-PLOR>ATOM 91 H41 CYT 3 5.779 1.935 1.801 1.00 0.00 A X-PLOR>ATOM 92 H42 CYT 3 5.781 1.658 1.013 1.00 0.00 A X-PLOR>ATOM 93 C5 CYT 3 6.942 1.850 3.785 1.00 0.00 A X-PLOR>ATOM 94 H5 CYT 3 7.126 1.549 2.622 1.00 0.00 A X-PLOR>ATOM 95 C2' CYT 3 6.800 -2.226 4.396 1.00 0.00 A X-PLOR>ATOM 96 H2' CYT 3 6.784 -2.077 2.330 1.00 0.00 A X-PLOR>ATOM 97 O2' CYT 3 6.856 -1.665 3.821 1.00 0.00 A X-PLOR>ATOM 98 HO2' CYT 3 6.746 -3.148 4.079 1.00 0.00 A X-PLOR>ATOM 99 C3' CYT 3 7.327 -1.443 4.927 1.00 0.00 A X-PLOR>ATOM 100 H3' CYT 3 5.875 -1.399 4.584 1.00 0.00 A X-PLOR>ATOM 101 O3' CYT 3 6.459 -2.353 5.325 1.00 0.00 A X-PLOR>ATOM 102 P ADE 4 6.938 -5.412 5.038 1.00 0.00 A X-PLOR>ATOM 103 O1P ADE 4 8.384 -6.018 4.367 1.00 0.00 A X-PLOR>ATOM 104 O2P ADE 4 7.049 -4.866 6.160 1.00 0.00 A X-PLOR>ATOM 105 O5' ADE 4 6.065 -4.329 4.705 1.00 0.00 A X-PLOR>ATOM 106 C5' ADE 4 6.256 -4.148 4.787 1.00 0.00 A X-PLOR>ATOM 107 H5' ADE 4 6.165 -2.743 4.305 1.00 0.00 A X-PLOR>ATOM 108 H5'' ADE 4 5.238 -4.433 4.054 1.00 0.00 A X-PLOR>ATOM 109 C4' ADE 4 6.235 -4.169 3.065 1.00 0.00 A X-PLOR>ATOM 110 H4' ADE 4 5.236 -5.248 3.187 1.00 0.00 A X-PLOR>ATOM 111 O4' ADE 4 6.173 -4.007 1.858 1.00 0.00 A X-PLOR>ATOM 112 C1' ADE 4 4.882 -4.167 1.964 1.00 0.00 A X-PLOR>ATOM 113 H1' ADE 4 5.955 -4.417 2.250 1.00 0.00 A X-PLOR>ATOM 114 N9 ADE 4 5.007 -2.409 1.372 1.00 0.00 A X-PLOR>ATOM 115 C4 ADE 4 5.077 -1.392 2.373 1.00 0.00 A X-PLOR>ATOM 116 N3 ADE 4 5.099 -2.725 1.230 1.00 0.00 A X-PLOR>ATOM 117 C2 ADE 4 5.214 -2.521 0.285 1.00 0.00 A X-PLOR>ATOM 118 H2 ADE 4 5.208 -2.803 -1.223 1.00 0.00 A X-PLOR>ATOM 119 N1 ADE 4 4.528 -0.575 1.130 1.00 0.00 A X-PLOR>ATOM 120 C6 ADE 4 4.889 1.158 0.504 1.00 0.00 A X-PLOR>ATOM 121 N6 ADE 4 4.248 1.591 1.145 1.00 0.00 A X-PLOR>ATOM 122 H61 ADE 4 4.624 1.145 1.186 1.00 0.00 A X-PLOR>ATOM 123 H62 ADE 4 4.019 0.931 -0.082 1.00 0.00 A X-PLOR>ATOM 124 C5 ADE 4 5.217 -1.984 1.321 1.00 0.00 A X-PLOR>ATOM 125 N7 ADE 4 5.407 -1.013 2.566 1.00 0.00 A X-PLOR>ATOM 126 C8 ADE 4 5.567 -2.214 3.048 1.00 0.00 A X-PLOR>ATOM 127 H8 ADE 4 5.395 -1.841 2.808 1.00 0.00 A X-PLOR>ATOM 128 C2' ADE 4 4.630 -3.426 2.798 1.00 0.00 A X-PLOR>ATOM 129 H2' ADE 4 3.669 -4.021 2.234 1.00 0.00 A X-PLOR>ATOM 130 O2' ADE 4 3.330 -3.116 3.454 1.00 0.00 A X-PLOR>ATOM 131 HO2' ADE 4 5.098 -4.826 1.854 1.00 0.00 A X-PLOR>ATOM 132 C3' ADE 4 4.669 -3.595 3.653 1.00 0.00 A X-PLOR>ATOM 133 H3' ADE 4 4.863 -4.118 3.256 1.00 0.00 A X-PLOR>ATOM 134 O3' ADE 4 3.828 -5.408 3.244 1.00 0.00 A X-PLOR>ATOM 135 P GUA 5 3.486 -5.090 5.010 1.00 0.00 A X-PLOR>ATOM 136 O1P GUA 5 5.047 -7.592 1.688 1.00 0.00 A X-PLOR>ATOM 137 O2P GUA 5 4.233 -7.938 2.567 1.00 0.00 A X-PLOR>ATOM 138 O5' GUA 5 2.839 -4.649 4.196 1.00 0.00 A X-PLOR>ATOM 139 C5' GUA 5 3.288 -6.531 1.857 1.00 0.00 A X-PLOR>ATOM 140 H5' GUA 5 3.026 -5.503 2.579 1.00 0.00 A X-PLOR>ATOM 141 H5'' GUA 5 2.593 -5.088 2.507 1.00 0.00 A X-PLOR>ATOM 142 C4' GUA 5 2.853 -5.581 1.089 1.00 0.00 A X-PLOR>ATOM 143 H4' GUA 5 3.499 -5.815 1.227 1.00 0.00 A X-PLOR>ATOM 144 O4' GUA 5 2.535 -5.384 0.585 1.00 0.00 A X-PLOR>ATOM 145 C1' GUA 5 2.604 -4.924 0.739 1.00 0.00 A X-PLOR>ATOM 146 H1' GUA 5 3.536 -4.398 0.968 1.00 0.00 A X-PLOR>ATOM 147 N9 GUA 5 2.390 -2.958 2.349 1.00 0.00 A X-PLOR>ATOM 148 C4 GUA 5 2.665 -3.874 -1.158 1.00 0.00 A X-PLOR>ATOM 149 N3 GUA 5 1.249 -2.055 1.296 1.00 0.00 A X-PLOR>ATOM 150 C2 GUA 5 2.416 -2.676 -1.040 1.00 0.00 A X-PLOR>ATOM 151 N2 GUA 5 1.737 -3.217 -2.098 1.00 0.00 A X-PLOR>ATOM 152 H21 GUA 5 1.712 -1.841 -0.484 1.00 0.00 A X-PLOR>ATOM 153 H22 GUA 5 1.194 -1.752 -1.497 1.00 0.00 A X-PLOR>ATOM 154 N1 GUA 5 2.258 -0.577 -0.173 1.00 0.00 A X-PLOR>ATOM 155 H1 GUA 5 2.934 0.131 -1.251 1.00 0.00 A X-PLOR>ATOM 156 C6 GUA 5 1.687 -0.864 0.615 1.00 0.00 A X-PLOR>ATOM 157 O6 GUA 5 2.157 -0.098 0.790 1.00 0.00 A X-PLOR>ATOM 158 C5 GUA 5 2.352 -0.308 1.816 1.00 0.00 A X-PLOR>ATOM 159 N7 GUA 5 2.281 -2.348 2.159 1.00 0.00 A X-PLOR>ATOM 160 C8 GUA 5 2.916 -2.794 2.875 1.00 0.00 A X-PLOR>ATOM 161 H8 GUA 5 2.670 -2.527 1.941 1.00 0.00 A X-PLOR>ATOM 162 C2' GUA 5 1.618 -5.680 0.219 1.00 0.00 A X-PLOR>ATOM 163 H2' GUA 5 0.686 -3.812 1.655 1.00 0.00 A X-PLOR>ATOM 164 O2' GUA 5 1.685 -5.783 0.038 1.00 0.00 A X-PLOR>ATOM 165 HO2' GUA 5 2.591 -4.641 0.762 1.00 0.00 A X-PLOR>ATOM 166 C3' GUA 5 2.593 -6.364 0.912 1.00 0.00 A X-PLOR>ATOM 167 H3' GUA 5 1.399 -4.595 2.215 1.00 0.00 A X-PLOR>ATOM 168 O3' GUA 5 2.405 -7.101 0.658 1.00 0.00 A X-PLOR>ATOM 169 P GUA 6 1.168 -7.496 -0.087 1.00 0.00 A X-PLOR>ATOM 170 O1P GUA 6 0.701 -6.710 3.320 1.00 0.00 A X-PLOR>ATOM 171 O2P GUA 6 1.679 -7.999 1.071 1.00 0.00 A X-PLOR>ATOM 172 O5' GUA 6 0.588 -5.975 1.328 1.00 0.00 A X-PLOR>ATOM 173 C5' GUA 6 0.546 -5.812 -1.033 1.00 0.00 A X-PLOR>ATOM 174 H5' GUA 6 1.354 -5.877 1.104 1.00 0.00 A X-PLOR>ATOM 175 H5'' GUA 6 0.107 -5.968 1.667 1.00 0.00 A X-PLOR>ATOM 176 C4' GUA 6 -0.050 -6.269 -1.108 1.00 0.00 A X-PLOR>ATOM 177 H4' GUA 6 0.090 -6.245 -0.460 1.00 0.00 A X-PLOR>ATOM 178 O4' GUA 6 0.169 -5.933 -1.659 1.00 0.00 A X-PLOR>ATOM 179 C1' GUA 6 -0.191 -5.037 -2.562 1.00 0.00 A X-PLOR>ATOM 180 H1' GUA 6 0.372 -3.674 -1.714 1.00 0.00 A X-PLOR>ATOM 181 N9 GUA 6 -0.284 -2.581 0.866 1.00 0.00 A X-PLOR>ATOM 182 C4 GUA 6 -0.089 -1.869 -0.467 1.00 0.00 A X-PLOR>ATOM 183 N3 GUA 6 -0.407 -1.630 0.158 1.00 0.00 A X-PLOR>ATOM 184 C2 GUA 6 -0.999 -1.724 -1.483 1.00 0.00 A X-PLOR>ATOM 185 N2 GUA 6 -1.322 -2.137 -0.802 1.00 0.00 A X-PLOR>ATOM 186 H21 GUA 6 -1.511 -1.625 -1.966 1.00 0.00 A X-PLOR>ATOM 187 H22 GUA 6 -0.512 -0.970 -1.948 1.00 0.00 A X-PLOR>ATOM 188 N1 GUA 6 0.122 0.008 0.281 1.00 0.00 A X-PLOR>ATOM 189 H1 GUA 6 0.467 0.204 -0.685 1.00 0.00 A X-PLOR>ATOM 190 C6 GUA 6 -0.359 -1.141 -0.534 1.00 0.00 A X-PLOR>ATOM 191 O6 GUA 6 0.031 1.185 0.633 1.00 0.00 A X-PLOR>ATOM 192 C5 GUA 6 0.119 -2.863 -2.196 1.00 0.00 A X-PLOR>ATOM 193 N7 GUA 6 -0.231 -2.719 0.513 1.00 0.00 A X-PLOR>ATOM 194 C8 GUA 6 1.207 -3.800 0.356 1.00 0.00 A X-PLOR>ATOM 195 H8 GUA 6 0.497 -3.873 -0.119 1.00 0.00 A X-PLOR>ATOM 196 C2' GUA 6 -1.282 -4.768 -2.231 1.00 0.00 A X-PLOR>ATOM 197 H2' GUA 6 -1.496 -3.964 -0.965 1.00 0.00 A X-PLOR>ATOM 198 O2' GUA 6 -1.354 -5.011 -1.774 1.00 0.00 A X-PLOR>ATOM 199 HO2' GUA 6 -0.199 -5.500 -2.594 1.00 0.00 A X-PLOR>ATOM 200 C3' GUA 6 -1.056 -5.308 -0.332 1.00 0.00 A X-PLOR>ATOM 201 H3' GUA 6 -0.929 -4.551 0.886 1.00 0.00 A X-PLOR>ATOM 202 O3' GUA 6 -1.380 -6.457 -1.026 1.00 0.00 A X-PLOR>ATOM 203 P GUA 7 -1.420 -7.153 -1.195 1.00 0.00 A X-PLOR>ATOM 204 O1P GUA 7 -2.436 -6.748 1.741 1.00 0.00 A X-PLOR>ATOM 205 O2P GUA 7 -1.377 -7.954 -1.106 1.00 0.00 A X-PLOR>ATOM 206 O5' GUA 7 -2.294 -5.598 -1.945 1.00 0.00 A X-PLOR>ATOM 207 C5' GUA 7 -2.556 -5.975 -2.361 1.00 0.00 A X-PLOR>ATOM 208 H5' GUA 7 -2.225 -5.235 -0.578 1.00 0.00 A X-PLOR>ATOM 209 H5'' GUA 7 -2.312 -6.364 -1.715 1.00 0.00 A X-PLOR>ATOM 210 C4' GUA 7 -3.326 -4.709 -3.575 1.00 0.00 A X-PLOR>ATOM 211 H4' GUA 7 -3.502 -4.484 -3.914 1.00 0.00 A X-PLOR>ATOM 212 O4' GUA 7 -3.087 -3.991 -3.037 1.00 0.00 A X-PLOR>ATOM 213 C1' GUA 7 -3.560 -4.069 -3.632 1.00 0.00 A X-PLOR>ATOM 214 H1' GUA 7 -2.937 -3.007 -1.566 1.00 0.00 A X-PLOR>ATOM 215 N9 GUA 7 -2.910 -3.166 -2.340 1.00 0.00 A X-PLOR>ATOM 216 C4 GUA 7 -3.598 -2.743 -2.885 1.00 0.00 A X-PLOR>ATOM 217 N3 GUA 7 -3.068 -1.016 -2.474 1.00 0.00 A X-PLOR>ATOM 218 C2 GUA 7 -3.107 -0.108 -3.541 1.00 0.00 A X-PLOR>ATOM 219 N2 GUA 7 -3.166 0.615 -3.046 1.00 0.00 A X-PLOR>ATOM 220 H21 GUA 7 -2.778 -0.492 -2.877 1.00 0.00 A X-PLOR>ATOM 221 H22 GUA 7 -3.087 1.041 -3.101 1.00 0.00 A X-PLOR>ATOM 222 N1 GUA 7 -2.700 0.015 -1.980 1.00 0.00 A X-PLOR>ATOM 223 H1 GUA 7 -1.395 1.576 -0.822 1.00 0.00 A X-PLOR>ATOM 224 C6 GUA 7 -3.076 -0.389 -2.300 1.00 0.00 A X-PLOR>ATOM 225 O6 GUA 7 -2.271 -0.048 -3.606 1.00 0.00 A X-PLOR>ATOM 226 C5 GUA 7 -3.351 -2.028 -2.713 1.00 0.00 A X-PLOR>ATOM 227 N7 GUA 7 -3.017 -2.310 -0.082 1.00 0.00 A X-PLOR>ATOM 228 C8 GUA 7 -2.904 -2.972 -0.967 1.00 0.00 A X-PLOR>ATOM 229 H8 GUA 7 -2.332 -3.576 -1.657 1.00 0.00 A X-PLOR>ATOM 230 C2' GUA 7 -3.652 -3.913 -2.902 1.00 0.00 A X-PLOR>ATOM 231 H2' GUA 7 -3.874 -3.480 -1.736 1.00 0.00 A X-PLOR>ATOM 232 O2' GUA 7 -3.586 -3.501 -4.149 1.00 0.00 A X-PLOR>ATOM 233 HO2' GUA 7 -3.397 -4.520 -3.105 1.00 0.00 A X-PLOR>ATOM 234 C3' GUA 7 -3.804 -5.015 -1.526 1.00 0.00 A X-PLOR>ATOM 235 H3' GUA 7 -3.334 -4.789 -2.348 1.00 0.00 A X-PLOR>ATOM 236 O3' GUA 7 -4.017 -5.013 -3.146 1.00 0.00 A X-PLOR>ATOM 237 P CYT 8 -4.462 -6.092 -3.212 1.00 0.00 A X-PLOR>ATOM 238 O1P CYT 8 -5.091 -5.625 -3.141 1.00 0.00 A X-PLOR>ATOM 239 O2P CYT 8 -5.243 -5.678 -4.735 1.00 0.00 A X-PLOR>ATOM 240 O5' CYT 8 -4.901 -5.246 -3.089 1.00 0.00 A X-PLOR>ATOM 241 C5' CYT 8 -6.711 -6.540 -1.912 1.00 0.00 A X-PLOR>ATOM 242 H5' CYT 8 -6.363 -6.973 -1.021 1.00 0.00 A X-PLOR>ATOM 243 H5'' CYT 8 -6.486 -6.643 -2.921 1.00 0.00 A X-PLOR>ATOM 244 C4' CYT 8 -6.696 -6.172 0.355 1.00 0.00 A X-PLOR>ATOM 245 H4' CYT 8 -6.939 -5.277 -2.817 1.00 0.00 A X-PLOR>ATOM 246 O4' CYT 8 -6.507 -6.420 0.065 1.00 0.00 A X-PLOR>ATOM 247 C1' CYT 8 -6.978 -5.155 -1.934 1.00 0.00 A X-PLOR>ATOM 248 H1' CYT 8 -6.631 -4.202 -0.631 1.00 0.00 A X-PLOR>ATOM 249 N1 CYT 8 -5.917 -5.723 0.445 1.00 0.00 A X-PLOR>ATOM 250 C6 CYT 8 -5.548 -5.249 -1.662 1.00 0.00 A X-PLOR>ATOM 251 H6 CYT 8 -4.438 -3.563 0.627 1.00 0.00 A X-PLOR>ATOM 252 C2 CYT 8 -6.494 -6.790 -0.500 1.00 0.00 A X-PLOR>ATOM 253 O2 CYT 8 -5.976 -6.723 -1.143 1.00 0.00 A X-PLOR>ATOM 254 N3 CYT 8 -5.463 -7.132 -0.758 1.00 0.00 A X-PLOR>ATOM 255 C4 CYT 8 -5.341 -6.521 -2.529 1.00 0.00 A X-PLOR>ATOM 256 N4 CYT 8 -4.864 -7.545 -2.882 1.00 0.00 A X-PLOR>ATOM 257 H41 CYT 8 -4.895 -6.599 0.603 1.00 0.00 A X-PLOR>ATOM 258 H42 CYT 8 -5.218 -8.178 -1.999 1.00 0.00 A X-PLOR>ATOM 259 C5 CYT 8 -5.018 -5.855 -1.811 1.00 0.00 A X-PLOR>ATOM 260 H5 CYT 8 -4.844 -4.469 -0.286 1.00 0.00 A X-PLOR>ATOM 261 C2' CYT 8 -7.294 -4.794 -0.810 1.00 0.00 A X-PLOR>ATOM 262 H2' CYT 8 -7.294 -4.821 0.183 1.00 0.00 A X-PLOR>ATOM 263 O2' CYT 8 -7.211 -5.741 0.074 1.00 0.00 A X-PLOR>ATOM 264 HO2' CYT 8 -8.627 -4.703 -2.025 1.00 0.00 A X-PLOR>ATOM 265 C3' CYT 8 -7.581 -6.303 0.193 1.00 0.00 A X-PLOR>ATOM 266 H3' CYT 8 -7.055 -5.572 -0.264 1.00 0.00 A X-PLOR>ATOM 267 O3' CYT 8 -7.677 -6.518 -1.032 1.00 0.00 A X-PLOR>ATOM 268 P URI 9 -9.790 -6.624 -2.287 1.00 0.00 A X-PLOR>ATOM 269 O1P URI 9 -8.739 -6.876 -0.288 1.00 0.00 A X-PLOR>ATOM 270 O2P URI 9 -9.646 -5.970 -3.572 1.00 0.00 A X-PLOR>ATOM 271 O5' URI 9 -8.586 -4.794 1.693 1.00 0.00 A X-PLOR>ATOM 272 C5' URI 9 -9.631 -6.135 2.108 1.00 0.00 A X-PLOR>ATOM 273 H5' URI 9 -9.728 -6.454 3.422 1.00 0.00 A X-PLOR>ATOM 274 H5'' URI 9 -9.939 -6.641 0.351 1.00 0.00 A X-PLOR>ATOM 275 C4' URI 9 -11.341 -5.172 1.726 1.00 0.00 A X-PLOR>ATOM 276 H4' URI 9 -11.872 -5.785 0.216 1.00 0.00 A X-PLOR>ATOM 277 O4' URI 9 -10.217 -3.746 1.829 1.00 0.00 A X-PLOR>ATOM 278 C1' URI 9 -10.391 -2.701 3.545 1.00 0.00 A X-PLOR>ATOM 279 H1' URI 9 -9.961 -2.984 2.023 1.00 0.00 A X-PLOR>ATOM 280 N1 URI 9 -8.914 -4.117 3.136 1.00 0.00 A X-PLOR>ATOM 281 C6 URI 9 -8.217 -4.766 2.753 1.00 0.00 A X-PLOR>ATOM 282 H6 URI 9 -9.071 -4.773 -0.143 1.00 0.00 A X-PLOR>ATOM 283 C2 URI 9 -9.997 -5.707 1.697 1.00 0.00 A X-PLOR>ATOM 284 O2 URI 9 -8.923 -6.309 2.224 1.00 0.00 A X-PLOR>ATOM 285 N3 URI 9 -9.292 -4.511 2.863 1.00 0.00 A X-PLOR>ATOM 286 H3 URI 9 -8.391 -5.202 4.806 1.00 0.00 A X-PLOR>ATOM 287 C4 URI 9 -8.203 -4.881 3.699 1.00 0.00 A X-PLOR>ATOM 288 O4 URI 9 -7.609 -5.880 3.172 1.00 0.00 A X-PLOR>ATOM 289 C5 URI 9 -8.080 -5.264 1.208 1.00 0.00 A X-PLOR>ATOM 290 H5 URI 9 -7.299 -4.954 0.748 1.00 0.00 A X-PLOR>ATOM 291 C2' URI 9 -11.266 -2.939 1.674 1.00 0.00 A X-PLOR>ATOM 292 H2' URI 9 -10.231 -2.241 1.684 1.00 0.00 A X-PLOR>ATOM 293 O2' URI 9 -10.527 -4.747 3.926 1.00 0.00 A X-PLOR>ATOM 294 HO2' URI 9 -10.626 -3.289 5.023 1.00 0.00 A X-PLOR>ATOM 295 C3' URI 9 -10.585 -4.742 1.710 1.00 0.00 A X-PLOR>ATOM 296 H3' URI 9 -12.515 -4.694 -0.507 1.00 0.00 A X-PLOR>ATOM 297 O3' URI 9 -11.416 -5.038 0.710 1.00 0.00 A X-PLOR>ATOM 298 P CYT 10 -11.458 -6.506 3.474 1.00 0.00 A X-PLOR>ATOM 299 O1P CYT 10 -12.807 -6.910 0.871 1.00 0.00 A X-PLOR>ATOM 300 O2P CYT 10 -12.747 -7.312 1.197 1.00 0.00 A X-PLOR>ATOM 301 O5' CYT 10 -13.499 -4.242 2.461 1.00 0.00 A X-PLOR>ATOM 302 C5' CYT 10 -14.061 -5.329 4.067 1.00 0.00 A X-PLOR>ATOM 303 H5' CYT 10 -14.781 -2.818 1.099 1.00 0.00 A X-PLOR>ATOM 304 H5'' CYT 10 -13.244 -4.129 5.462 1.00 0.00 A X-PLOR>ATOM 305 C4' CYT 10 -14.710 -3.788 2.140 1.00 0.00 A X-PLOR>ATOM 306 H4' CYT 10 -13.644 -3.039 3.506 1.00 0.00 A X-PLOR>ATOM 307 O4' CYT 10 -14.331 -3.398 0.995 1.00 0.00 A X-PLOR>ATOM 308 C1' CYT 10 -14.551 -3.767 1.189 1.00 0.00 A X-PLOR>ATOM 309 H1' CYT 10 -14.218 -2.165 1.394 1.00 0.00 A X-PLOR>ATOM 310 N1 CYT 10 -14.867 -3.820 1.450 1.00 0.00 A X-PLOR>ATOM 311 C6 CYT 10 -13.207 -3.407 4.936 1.00 0.00 A X-PLOR>ATOM 312 H6 CYT 10 -12.998 -3.165 2.717 1.00 0.00 A X-PLOR>ATOM 313 C2 CYT 10 -14.123 -2.684 5.797 1.00 0.00 A X-PLOR>ATOM 314 O2 CYT 10 -14.530 -4.303 5.768 1.00 0.00 A X-PLOR>ATOM 315 N3 CYT 10 -16.357 -3.178 -0.286 1.00 0.00 A X-PLOR>ATOM 316 C4 CYT 10 -16.233 -4.243 2.736 1.00 0.00 A X-PLOR>ATOM 317 N4 CYT 10 -16.422 -4.700 3.941 1.00 0.00 A X-PLOR>ATOM 318 H41 CYT 10 -15.740 -5.125 -1.686 1.00 0.00 A X-PLOR>ATOM 319 H42 CYT 10 -15.229 -6.749 1.116 1.00 0.00 A X-PLOR>ATOM 320 C5 CYT 10 -14.958 -4.054 2.898 1.00 0.00 A X-PLOR>ATOM 321 H5 CYT 10 -15.704 -3.899 0.524 1.00 0.00 A X-PLOR>ATOM 322 C2' CYT 10 -12.249 -1.913 5.676 1.00 0.00 A X-PLOR>ATOM 323 H2' CYT 10 -11.944 -2.136 3.493 1.00 0.00 A X-PLOR>ATOM 324 O2' CYT 10 -13.407 -2.431 2.255 1.00 0.00 A X-PLOR>ATOM 325 HO2' CYT 10 -13.418 -3.571 3.240 1.00 0.00 A X-PLOR>ATOM 326 C3' CYT 10 -13.945 -2.345 3.237 1.00 0.00 A X-PLOR>ATOM 327 H3' CYT 10 -13.684 -1.842 2.502 1.00 0.00 A X-PLOR>ATOM 328 O3' CYT 10 -14.313 -1.526 0.292 1.00 0.00 A X-PLOR>ATOM 329 P ADE 11 -14.779 -3.283 4.522 1.00 0.00 A X-PLOR>ATOM 330 O1P ADE 11 -15.508 -1.531 -0.903 1.00 0.00 A X-PLOR>ATOM 331 O2P ADE 11 -15.052 -2.191 6.868 1.00 0.00 A X-PLOR>ATOM 332 O5' ADE 11 -15.523 -0.507 2.060 1.00 0.00 A X-PLOR>ATOM 333 C5' ADE 11 -15.580 0.008 -0.164 1.00 0.00 A X-PLOR>ATOM 334 H5' ADE 11 -13.836 -0.130 5.653 1.00 0.00 A X-PLOR>ATOM 335 H5'' ADE 11 -16.040 0.880 3.162 1.00 0.00 A X-PLOR>ATOM 336 C4' ADE 11 -15.227 0.788 0.800 1.00 0.00 A X-PLOR>ATOM 337 H4' ADE 11 -14.775 0.334 -0.383 1.00 0.00 A X-PLOR>ATOM 338 O4' ADE 11 -14.559 0.702 1.397 1.00 0.00 A X-PLOR>ATOM 339 C1' ADE 11 -14.714 0.753 0.380 1.00 0.00 A X-PLOR>ATOM 340 H1' ADE 11 -14.025 0.714 -0.485 1.00 0.00 A X-PLOR>ATOM 341 N9 ADE 11 -13.860 -0.743 -0.179 1.00 0.00 A X-PLOR>ATOM 342 C4 ADE 11 -14.110 0.007 2.287 1.00 0.00 A X-PLOR>ATOM 343 N3 ADE 11 -13.581 0.548 2.061 1.00 0.00 A X-PLOR>ATOM 344 C2 ADE 11 -14.045 1.588 4.035 1.00 0.00 A X-PLOR>ATOM 345 H2 ADE 11 -14.024 2.797 -1.109 1.00 0.00 A X-PLOR>ATOM 346 N1 ADE 11 -14.077 1.173 5.081 1.00 0.00 A X-PLOR>ATOM 347 C6 ADE 11 -14.412 0.373 4.842 1.00 0.00 A X-PLOR>ATOM 348 N6 ADE 11 -14.977 0.873 -1.529 1.00 0.00 A X-PLOR>ATOM 349 H61 ADE 11 -14.408 -1.476 4.116 1.00 0.00 A X-PLOR>ATOM 350 H62 ADE 11 -15.417 0.659 4.718 1.00 0.00 A X-PLOR>ATOM 351 C5 ADE 11 -14.110 -1.811 0.756 1.00 0.00 A X-PLOR>ATOM 352 N7 ADE 11 -13.413 -0.769 1.823 1.00 0.00 A X-PLOR>ATOM 353 C8 ADE 11 -11.680 -0.541 4.277 1.00 0.00 A X-PLOR>ATOM 354 H8 ADE 11 -11.896 -1.664 2.426 1.00 0.00 A X-PLOR>ATOM 355 C2' ADE 11 -12.644 1.294 3.620 1.00 0.00 A X-PLOR>ATOM 356 H2' ADE 11 -12.187 1.439 3.246 1.00 0.00 A X-PLOR>ATOM 357 O2' ADE 11 -14.023 1.554 2.276 1.00 0.00 A X-PLOR>ATOM 358 HO2' ADE 11 -13.335 1.676 4.811 1.00 0.00 A X-PLOR>ATOM 359 C3' ADE 11 -13.695 0.950 3.113 1.00 0.00 A X-PLOR>ATOM 360 H3' ADE 11 -13.853 0.444 1.729 1.00 0.00 A X-PLOR>ATOM 361 O3' ADE 11 -14.755 1.338 0.705 1.00 0.00 A X-PLOR>ATOM 362 P URI 12 -12.386 3.083 5.507 1.00 0.00 A X-PLOR>ATOM 363 O1P URI 12 -14.880 4.155 1.938 1.00 0.00 A X-PLOR>ATOM 364 O2P URI 12 -13.403 3.474 4.511 1.00 0.00 A X-PLOR>ATOM 365 O5' URI 12 -12.488 3.524 1.869 1.00 0.00 A X-PLOR>ATOM 366 C5' URI 12 -12.624 3.976 -0.607 1.00 0.00 A X-PLOR>ATOM 367 H5' URI 12 -12.437 5.504 3.884 1.00 0.00 A X-PLOR>ATOM 368 H5'' URI 12 -12.342 4.797 1.856 1.00 0.00 A X-PLOR>ATOM 369 C4' URI 12 -12.425 6.235 2.001 1.00 0.00 A X-PLOR>ATOM 370 H4' URI 12 -9.994 5.065 3.613 1.00 0.00 A X-PLOR>ATOM 371 O4' URI 12 -12.153 5.731 2.304 1.00 0.00 A X-PLOR>ATOM 372 C1' URI 12 -12.643 5.370 0.108 1.00 0.00 A X-PLOR>ATOM 373 H1' URI 12 -11.254 5.089 1.408 1.00 0.00 A X-PLOR>ATOM 374 N1 URI 12 -13.163 3.825 0.027 1.00 0.00 A X-PLOR>ATOM 375 C6 URI 12 -13.196 3.229 0.352 1.00 0.00 A X-PLOR>ATOM 376 H6 URI 12 -11.068 2.462 3.506 1.00 0.00 A X-PLOR>ATOM 377 C2 URI 12 -12.390 4.772 4.735 1.00 0.00 A X-PLOR>ATOM 378 O2 URI 12 -11.852 5.149 5.189 1.00 0.00 A X-PLOR>ATOM 379 N3 URI 12 -11.692 4.364 5.466 1.00 0.00 A X-PLOR>ATOM 380 H3 URI 12 -13.165 5.351 4.169 1.00 0.00 A X-PLOR>ATOM 381 C4 URI 12 -11.542 3.612 5.935 1.00 0.00 A X-PLOR>ATOM 382 O4 URI 12 -11.779 4.418 6.281 1.00 0.00 A X-PLOR>ATOM 383 C5 URI 12 -12.702 3.905 0.732 1.00 0.00 A X-PLOR>ATOM 384 H5 URI 12 -10.598 3.053 5.697 1.00 0.00 A X-PLOR>ATOM 385 C2' URI 12 -9.679 4.934 5.162 1.00 0.00 A X-PLOR>ATOM 386 H2' URI 12 -10.583 4.180 1.922 1.00 0.00 A X-PLOR>ATOM 387 O2' URI 12 -11.934 5.505 -0.332 1.00 0.00 A X-PLOR>ATOM 388 HO2' URI 12 -10.497 6.287 3.883 1.00 0.00 A X-PLOR>ATOM 389 C3' URI 12 -9.456 5.940 4.522 1.00 0.00 A X-PLOR>ATOM 390 H3' URI 12 -9.479 4.633 2.752 1.00 0.00 A X-PLOR>ATOM 391 O3' URI 12 -9.618 6.343 3.865 1.00 0.00 A X-PLOR>ATOM 392 P ADE 13 -9.887 6.998 0.109 1.00 0.00 A X-PLOR>ATOM 393 O1P ADE 13 -10.678 7.544 0.753 1.00 0.00 A X-PLOR>ATOM 394 O2P ADE 13 -9.755 6.629 2.833 1.00 0.00 A X-PLOR>ATOM 395 O5' ADE 13 -6.874 5.545 2.997 1.00 0.00 A X-PLOR>ATOM 396 C5' ADE 13 -7.867 7.423 3.241 1.00 0.00 A X-PLOR>ATOM 397 H5' ADE 13 -8.347 6.735 2.990 1.00 0.00 A X-PLOR>ATOM 398 H5'' ADE 13 -6.920 7.663 3.681 1.00 0.00 A X-PLOR>ATOM 399 C4' ADE 13 -7.289 7.555 0.989 1.00 0.00 A X-PLOR>ATOM 400 H4' ADE 13 -7.613 5.652 2.338 1.00 0.00 A X-PLOR>ATOM 401 O4' ADE 13 -7.481 6.694 1.841 1.00 0.00 A X-PLOR>ATOM 402 C1' ADE 13 -7.333 6.895 -0.649 1.00 0.00 A X-PLOR>ATOM 403 H1' ADE 13 -7.828 5.729 0.177 1.00 0.00 A X-PLOR>ATOM 404 N9 ADE 13 -7.809 6.046 2.854 1.00 0.00 A X-PLOR>ATOM 405 C4 ADE 13 -9.183 6.944 -0.731 1.00 0.00 A X-PLOR>ATOM 406 N3 ADE 13 -7.723 7.383 -0.187 1.00 0.00 A X-PLOR>ATOM 407 C2 ADE 13 -6.408 7.474 3.129 1.00 0.00 A X-PLOR>ATOM 408 H2 ADE 13 -6.521 6.685 -2.073 1.00 0.00 A X-PLOR>ATOM 409 N1 ADE 13 -7.808 7.169 -1.360 1.00 0.00 A X-PLOR>ATOM 410 C6 ADE 13 -7.712 7.346 2.405 1.00 0.00 A X-PLOR>ATOM 411 N6 ADE 13 -9.770 8.080 -2.312 1.00 0.00 A X-PLOR>ATOM 412 H61 ADE 13 -10.367 7.321 -2.240 1.00 0.00 A X-PLOR>ATOM 413 H62 ADE 13 -10.050 8.679 -1.071 1.00 0.00 A X-PLOR>ATOM 414 C5 ADE 13 -8.955 7.255 2.042 1.00 0.00 A X-PLOR>ATOM 415 N7 ADE 13 -8.945 5.736 2.416 1.00 0.00 A X-PLOR>ATOM 416 C8 ADE 13 -9.037 5.919 2.143 1.00 0.00 A X-PLOR>ATOM 417 H8 ADE 13 -9.512 5.932 0.925 1.00 0.00 A X-PLOR>ATOM 418 C2' ADE 13 -6.689 7.303 0.098 1.00 0.00 A X-PLOR>ATOM 419 H2' ADE 13 -6.316 6.149 0.516 1.00 0.00 A X-PLOR>ATOM 420 O2' ADE 13 -6.528 6.490 1.215 1.00 0.00 A X-PLOR>ATOM 421 HO2' ADE 13 -7.767 7.074 0.685 1.00 0.00 A X-PLOR>ATOM 422 C3' ADE 13 -6.577 7.658 2.025 1.00 0.00 A X-PLOR>ATOM 423 H3' ADE 13 -5.963 5.498 1.830 1.00 0.00 A X-PLOR>ATOM 424 O3' ADE 13 -6.524 6.842 0.399 1.00 0.00 A X-PLOR>ATOM 425 P ADE 14 -7.152 7.764 -0.462 1.00 0.00 A X-PLOR>ATOM 426 O1P ADE 14 -6.009 8.852 1.669 1.00 0.00 A X-PLOR>ATOM 427 O2P ADE 14 -8.065 6.626 -4.194 1.00 0.00 A X-PLOR>ATOM 428 O5' ADE 14 -5.232 7.475 -0.264 1.00 0.00 A X-PLOR>ATOM 429 C5' ADE 14 -4.599 7.902 -0.202 1.00 0.00 A X-PLOR>ATOM 430 H5' ADE 14 -4.054 8.319 1.395 1.00 0.00 A X-PLOR>ATOM 431 H5'' ADE 14 -5.234 8.093 -2.878 1.00 0.00 A X-PLOR>ATOM 432 C4' ADE 14 -5.122 6.778 -2.694 1.00 0.00 A X-PLOR>ATOM 433 H4' ADE 14 -4.159 6.858 -0.342 1.00 0.00 A X-PLOR>ATOM 434 O4' ADE 14 -5.792 5.795 -2.033 1.00 0.00 A X-PLOR>ATOM 435 C1' ADE 14 -4.706 7.032 -1.074 1.00 0.00 A X-PLOR>ATOM 436 H1' ADE 14 -4.918 5.939 -0.691 1.00 0.00 A X-PLOR>ATOM 437 N9 ADE 14 -4.136 7.299 0.527 1.00 0.00 A X-PLOR>ATOM 438 C4 ADE 14 -5.394 7.440 -1.945 1.00 0.00 A X-PLOR>ATOM 439 N3 ADE 14 -4.957 5.226 -4.383 1.00 0.00 A X-PLOR>ATOM 440 C2 ADE 14 -3.209 7.303 -2.447 1.00 0.00 A X-PLOR>ATOM 441 H2 ADE 14 -3.613 4.848 -4.111 1.00 0.00 A X-PLOR>ATOM 442 N1 ADE 14 -4.391 6.564 -4.190 1.00 0.00 A X-PLOR>ATOM 443 C6 ADE 14 -4.057 7.815 0.799 1.00 0.00 A X-PLOR>ATOM 444 N6 ADE 14 -4.680 7.802 -5.517 1.00 0.00 A X-PLOR>ATOM 445 H61 ADE 14 -4.033 8.440 -1.767 1.00 0.00 A X-PLOR>ATOM 446 H62 ADE 14 -6.664 6.455 -6.045 1.00 0.00 A X-PLOR>ATOM 447 C5 ADE 14 -6.009 6.227 -4.165 1.00 0.00 A X-PLOR>ATOM 448 N7 ADE 14 -4.675 7.713 0.240 1.00 0.00 A X-PLOR>ATOM 449 C8 ADE 14 -3.904 6.115 1.838 1.00 0.00 A X-PLOR>ATOM 450 H8 ADE 14 -4.801 5.648 0.994 1.00 0.00 A X-PLOR>ATOM 451 C2' ADE 14 -5.139 6.525 -3.262 1.00 0.00 A X-PLOR>ATOM 452 H2' ADE 14 -5.387 6.378 -2.446 1.00 0.00 A X-PLOR>ATOM 453 O2' ADE 14 -5.054 6.930 -2.090 1.00 0.00 A X-PLOR>ATOM 454 HO2' ADE 14 -6.008 6.037 -3.094 1.00 0.00 A X-PLOR>ATOM 455 C3' ADE 14 -3.576 7.317 -1.062 1.00 0.00 A X-PLOR>ATOM 456 H3' ADE 14 -3.085 6.384 -0.869 1.00 0.00 A X-PLOR>ATOM 457 O3' ADE 14 -4.956 6.330 -3.360 1.00 0.00 A X-PLOR>ATOM 458 P CYT 15 -2.491 8.557 -2.868 1.00 0.00 A X-PLOR>ATOM 459 O1P CYT 15 -3.727 8.503 -4.434 1.00 0.00 A X-PLOR>ATOM 460 O2P CYT 15 -3.278 8.269 -1.194 1.00 0.00 A X-PLOR>ATOM 461 O5' CYT 15 -2.185 7.434 -2.853 1.00 0.00 A X-PLOR>ATOM 462 C5' CYT 15 -1.852 7.167 -2.006 1.00 0.00 A X-PLOR>ATOM 463 H5' CYT 15 -2.735 4.331 -5.370 1.00 0.00 A X-PLOR>ATOM 464 H5'' CYT 15 -2.382 6.496 -3.121 1.00 0.00 A X-PLOR>ATOM 465 C4' CYT 15 -2.002 5.993 -4.371 1.00 0.00 A X-PLOR>ATOM 466 H4' CYT 15 -1.129 6.310 -3.600 1.00 0.00 A X-PLOR>ATOM 467 O4' CYT 15 -2.417 5.243 -3.887 1.00 0.00 A X-PLOR>ATOM 468 C1' CYT 15 -2.617 4.946 -3.364 1.00 0.00 A X-PLOR>ATOM 469 H1' CYT 15 -2.982 4.024 -2.723 1.00 0.00 A X-PLOR>ATOM 470 N1 CYT 15 -4.600 2.712 -3.651 1.00 0.00 A X-PLOR>ATOM 471 C6 CYT 15 -3.061 4.357 -1.844 1.00 0.00 A X-PLOR>ATOM 472 H6 CYT 15 -3.057 3.908 -1.785 1.00 0.00 A X-PLOR>ATOM 473 C2 CYT 15 -2.875 3.963 -2.948 1.00 0.00 A X-PLOR>ATOM 474 O2 CYT 15 -2.892 2.088 -3.447 1.00 0.00 A X-PLOR>ATOM 475 N3 CYT 15 -1.883 4.597 -0.882 1.00 0.00 A X-PLOR>ATOM 476 C4 CYT 15 -2.148 3.615 0.445 1.00 0.00 A X-PLOR>ATOM 477 N4 CYT 15 -1.517 3.496 -0.915 1.00 0.00 A X-PLOR>ATOM 478 H41 CYT 15 -1.363 3.741 0.224 1.00 0.00 A X-PLOR>ATOM 479 H42 CYT 15 -1.164 2.256 -0.681 1.00 0.00 A X-PLOR>ATOM 480 C5 CYT 15 -2.705 4.039 -0.033 1.00 0.00 A X-PLOR>ATOM 481 H5 CYT 15 -1.502 4.198 0.725 1.00 0.00 A X-PLOR>ATOM 482 C2' CYT 15 -1.030 4.802 -3.639 1.00 0.00 A X-PLOR>ATOM 483 H2' CYT 15 -1.597 3.570 -2.675 1.00 0.00 A X-PLOR>ATOM 484 O2' CYT 15 -1.653 4.709 -4.550 1.00 0.00 A X-PLOR>ATOM 485 HO2' CYT 15 -1.414 4.125 -4.683 1.00 0.00 A X-PLOR>ATOM 486 C3' CYT 15 -0.994 4.502 -3.495 1.00 0.00 A X-PLOR>ATOM 487 H3' CYT 15 -2.317 4.204 -3.809 1.00 0.00 A X-PLOR>ATOM 488 O3' CYT 15 -1.435 5.094 -4.481 1.00 0.00 A X-PLOR>ATOM 489 P CYT 16 -1.366 5.698 -6.096 1.00 0.00 A X-PLOR>ATOM 490 O1P CYT 16 -0.889 6.295 -6.552 1.00 0.00 A X-PLOR>ATOM 491 O2P CYT 16 -1.557 6.000 -6.581 1.00 0.00 A X-PLOR>ATOM 492 O5' CYT 16 -0.099 4.908 -4.823 1.00 0.00 A X-PLOR>ATOM 493 C5' CYT 16 -0.088 4.515 -6.223 1.00 0.00 A X-PLOR>ATOM 494 H5' CYT 16 -1.372 3.257 -5.002 1.00 0.00 A X-PLOR>ATOM 495 H5'' CYT 16 -0.603 3.864 -5.565 1.00 0.00 A X-PLOR>ATOM 496 C4' CYT 16 -0.515 3.024 -5.714 1.00 0.00 A X-PLOR>ATOM 497 H4' CYT 16 -0.485 3.322 -5.528 1.00 0.00 A X-PLOR>ATOM 498 O4' CYT 16 -1.003 1.252 -6.223 1.00 0.00 A X-PLOR>ATOM 499 C1' CYT 16 -0.763 1.577 -5.431 1.00 0.00 A X-PLOR>ATOM 500 H1' CYT 16 -1.407 1.234 -3.907 1.00 0.00 A X-PLOR>ATOM 501 N1 CYT 16 -0.731 2.130 -3.968 1.00 0.00 A X-PLOR>ATOM 502 C6 CYT 16 -0.943 3.391 -2.737 1.00 0.00 A X-PLOR>ATOM 503 H6 CYT 16 -0.952 2.886 -2.375 1.00 0.00 A X-PLOR>ATOM 504 C2 CYT 16 -0.907 0.943 -4.240 1.00 0.00 A X-PLOR>ATOM 505 O2 CYT 16 -0.899 0.039 -4.294 1.00 0.00 A X-PLOR>ATOM 506 N3 CYT 16 0.040 1.904 -0.690 1.00 0.00 A X-PLOR>ATOM 507 C4 CYT 16 -0.145 3.166 -0.289 1.00 0.00 A X-PLOR>ATOM 508 N4 CYT 16 0.960 3.483 -0.870 1.00 0.00 A X-PLOR>ATOM 509 H41 CYT 16 0.406 2.245 -0.734 1.00 0.00 A X-PLOR>ATOM 510 H42 CYT 16 0.462 1.486 -0.137 1.00 0.00 A X-PLOR>ATOM 511 C5 CYT 16 -0.557 3.486 -1.674 1.00 0.00 A X-PLOR>ATOM 512 H5 CYT 16 -0.847 2.902 -1.010 1.00 0.00 A X-PLOR>ATOM 513 C2' CYT 16 -0.074 1.492 -5.519 1.00 0.00 A X-PLOR>ATOM 514 H2' CYT 16 0.589 1.749 -3.635 1.00 0.00 A X-PLOR>ATOM 515 O2' CYT 16 0.339 1.785 -5.660 1.00 0.00 A X-PLOR>ATOM 516 HO2' CYT 16 0.499 2.819 -4.601 1.00 0.00 A X-PLOR>ATOM 517 C3' CYT 16 -0.009 2.527 -5.627 1.00 0.00 A X-PLOR>ATOM 518 H3' CYT 16 -0.083 2.857 -4.107 1.00 0.00 A X-PLOR>ATOM 519 O3' CYT 16 1.005 3.801 -6.205 1.00 0.00 A X-PLOR>ATOM 520 P CYT 17 0.348 1.597 -8.241 1.00 0.00 A X-PLOR>ATOM 521 O1P CYT 17 0.141 1.299 -8.315 1.00 0.00 A X-PLOR>ATOM 522 O2P CYT 17 0.593 3.078 -8.249 1.00 0.00 A X-PLOR>ATOM 523 O5' CYT 17 1.027 2.343 -6.108 1.00 0.00 A X-PLOR>ATOM 524 C5' CYT 17 1.497 1.542 -6.292 1.00 0.00 A X-PLOR>ATOM 525 H5' CYT 17 0.555 1.164 -6.243 1.00 0.00 A X-PLOR>ATOM 526 H5'' CYT 17 2.352 1.299 -6.690 1.00 0.00 A X-PLOR>ATOM 527 C4' CYT 17 2.036 0.664 -6.358 1.00 0.00 A X-PLOR>ATOM 528 H4' CYT 17 1.016 0.222 -5.840 1.00 0.00 A X-PLOR>ATOM 529 O4' CYT 17 1.714 -1.081 -5.113 1.00 0.00 A X-PLOR>ATOM 530 C1' CYT 17 1.397 -0.893 -5.001 1.00 0.00 A X-PLOR>ATOM 531 H1' CYT 17 0.746 -0.608 -3.696 1.00 0.00 A X-PLOR>ATOM 532 N1 CYT 17 1.180 -0.289 -3.565 1.00 0.00 A X-PLOR>ATOM 533 C6 CYT 17 1.372 2.009 -4.150 1.00 0.00 A X-PLOR>ATOM 534 H6 CYT 17 1.405 1.357 -3.780 1.00 0.00 A X-PLOR>ATOM 535 C2 CYT 17 1.318 0.539 -3.645 1.00 0.00 A X-PLOR>ATOM 536 O2 CYT 17 0.754 -1.130 -3.144 1.00 0.00 A X-PLOR>ATOM 537 N3 CYT 17 2.278 2.318 -1.804 1.00 0.00 A X-PLOR>ATOM 538 C4 CYT 17 1.805 2.768 -0.250 1.00 0.00 A X-PLOR>ATOM 539 N4 CYT 17 2.072 1.236 -0.283 1.00 0.00 A X-PLOR>ATOM 540 H41 CYT 17 1.187 1.835 -0.945 1.00 0.00 A X-PLOR>ATOM 541 H42 CYT 17 2.209 1.063 -0.352 1.00 0.00 A X-PLOR>ATOM 542 C5 CYT 17 1.736 3.038 -2.691 1.00 0.00 A X-PLOR>ATOM 543 H5 CYT 17 1.123 2.498 -1.581 1.00 0.00 A X-PLOR>ATOM 544 C2' CYT 17 2.199 -0.616 -5.398 1.00 0.00 A X-PLOR>ATOM 545 H2' CYT 17 2.616 0.057 -3.598 1.00 0.00 A X-PLOR>ATOM 546 O2' CYT 17 2.587 0.309 -5.050 1.00 0.00 A X-PLOR>ATOM 547 HO2' CYT 17 2.017 -1.622 -4.682 1.00 0.00 A X-PLOR>ATOM 548 C3' CYT 17 2.366 0.311 -5.867 1.00 0.00 A X-PLOR>ATOM 549 H3' CYT 17 2.859 1.863 -4.437 1.00 0.00 A X-PLOR>ATOM 550 O3' CYT 17 2.545 0.042 -5.478 1.00 0.00 A X-PLOR>ATOM 551 P URI 18 3.388 0.385 -7.837 1.00 0.00 A X-PLOR>ATOM 552 O1P URI 18 2.252 -1.056 -8.057 1.00 0.00 A X-PLOR>ATOM 553 O2P URI 18 4.044 0.611 -7.593 1.00 0.00 A X-PLOR>ATOM 554 O5' URI 18 4.392 -0.102 -6.978 1.00 0.00 A X-PLOR>ATOM 555 C5' URI 18 3.349 -2.781 -5.611 1.00 0.00 A X-PLOR>ATOM 556 H5' URI 18 2.924 -0.815 -6.486 1.00 0.00 A X-PLOR>ATOM 557 H5'' URI 18 3.397 -2.259 -6.980 1.00 0.00 A X-PLOR>ATOM 558 C4' URI 18 4.997 -3.396 -5.641 1.00 0.00 A X-PLOR>ATOM 559 H4' URI 18 4.241 -0.620 -6.062 1.00 0.00 A X-PLOR>ATOM 560 O4' URI 18 3.680 -2.678 -5.005 1.00 0.00 A X-PLOR>ATOM 561 C1' URI 18 4.032 -2.387 -4.608 1.00 0.00 A X-PLOR>ATOM 562 H1' URI 18 3.552 -2.791 -3.082 1.00 0.00 A X-PLOR>ATOM 563 N1 URI 18 4.270 0.270 -3.534 1.00 0.00 A X-PLOR>ATOM 564 C6 URI 18 3.731 0.004 -4.118 1.00 0.00 A X-PLOR>ATOM 565 H6 URI 18 3.605 -1.157 -4.060 1.00 0.00 A X-PLOR>ATOM 566 C2 URI 18 4.386 -0.073 -3.193 1.00 0.00 A X-PLOR>ATOM 567 O2 URI 18 4.471 1.114 -2.741 1.00 0.00 A X-PLOR>ATOM 568 N3 URI 18 3.639 -1.341 -1.433 1.00 0.00 A X-PLOR>ATOM 569 H3 URI 18 4.020 -0.496 -1.224 1.00 0.00 A X-PLOR>ATOM 570 C4 URI 18 4.632 1.524 -2.355 1.00 0.00 A X-PLOR>ATOM 571 O4 URI 18 4.603 -0.485 -2.137 1.00 0.00 A X-PLOR>ATOM 572 C5 URI 18 3.878 1.677 -3.429 1.00 0.00 A X-PLOR>ATOM 573 H5 URI 18 2.922 0.928 -2.465 1.00 0.00 A X-PLOR>ATOM 574 C2' URI 18 4.873 -2.277 -5.270 1.00 0.00 A X-PLOR>ATOM 575 H2' URI 18 5.607 -1.114 -3.992 1.00 0.00 A X-PLOR>ATOM 576 O2' URI 18 5.545 -2.793 -5.022 1.00 0.00 A X-PLOR>ATOM 577 HO2' URI 18 5.793 -1.437 -4.603 1.00 0.00 A X-PLOR>ATOM 578 C3' URI 18 5.389 -1.670 -5.030 1.00 0.00 A X-PLOR>ATOM 579 H3' URI 18 4.511 -1.189 -4.879 1.00 0.00 A X-PLOR>ATOM 580 O3' URI 18 5.363 -2.091 -5.877 1.00 0.00 A X-PLOR>ATOM 581 P GUA 19 6.458 0.040 -6.614 1.00 0.00 A X-PLOR>ATOM 582 O1P GUA 19 4.864 -2.909 -6.952 1.00 0.00 A X-PLOR>ATOM 583 O2P GUA 19 7.460 -0.361 -6.748 1.00 0.00 A X-PLOR>ATOM 584 O5' GUA 19 6.979 -2.701 -5.719 1.00 0.00 A X-PLOR>ATOM 585 C5' GUA 19 6.099 -2.497 -6.664 1.00 0.00 A X-PLOR>ATOM 586 H5' GUA 19 6.014 -2.930 -4.714 1.00 0.00 A X-PLOR>ATOM 587 H5'' GUA 19 7.339 -1.512 -6.136 1.00 0.00 A X-PLOR>ATOM 588 C4' GUA 19 7.760 -3.078 -5.067 1.00 0.00 A X-PLOR>ATOM 589 H4' GUA 19 7.320 -1.642 -4.545 1.00 0.00 A X-PLOR>ATOM 590 O4' GUA 19 7.530 -1.466 -4.384 1.00 0.00 A X-PLOR>ATOM 591 C1' GUA 19 7.832 -2.467 -3.177 1.00 0.00 A X-PLOR>ATOM 592 H1' GUA 19 6.426 -2.382 -2.712 1.00 0.00 A X-PLOR>ATOM 593 N9 GUA 19 7.770 -0.978 -2.834 1.00 0.00 A X-PLOR>ATOM 594 C4 GUA 19 8.039 0.139 -3.570 1.00 0.00 A X-PLOR>ATOM 595 N3 GUA 19 7.830 -0.398 -1.413 1.00 0.00 A X-PLOR>ATOM 596 C2 GUA 19 7.597 0.553 -0.481 1.00 0.00 A X-PLOR>ATOM 597 N2 GUA 19 7.741 -0.301 -0.944 1.00 0.00 A X-PLOR>ATOM 598 H21 GUA 19 8.164 -2.042 0.048 1.00 0.00 A X-PLOR>ATOM 599 H22 GUA 19 7.513 -1.357 1.020 1.00 0.00 A X-PLOR>ATOM 600 N1 GUA 19 7.162 0.630 0.407 1.00 0.00 A X-PLOR>ATOM 601 H1 GUA 19 7.318 1.116 -0.007 1.00 0.00 A X-PLOR>ATOM 602 C6 GUA 19 7.757 2.074 -1.897 1.00 0.00 A X-PLOR>ATOM 603 O6 GUA 19 6.681 2.715 -0.181 1.00 0.00 A X-PLOR>ATOM 604 C5 GUA 19 6.969 0.386 -1.251 1.00 0.00 A X-PLOR>ATOM 605 N7 GUA 19 6.852 -0.150 -3.255 1.00 0.00 A X-PLOR>ATOM 606 C8 GUA 19 6.487 -0.919 -3.234 1.00 0.00 A X-PLOR>ATOM 607 H8 GUA 19 6.178 -0.271 -3.260 1.00 0.00 A X-PLOR>ATOM 608 C2' GUA 19 8.589 -2.850 -3.537 1.00 0.00 A X-PLOR>ATOM 609 H2' GUA 19 8.007 -3.244 -2.351 1.00 0.00 A X-PLOR>ATOM 610 O2' GUA 19 8.402 -3.339 -2.660 1.00 0.00 A X-PLOR>ATOM 611 HO2' GUA 19 8.088 -3.909 -2.287 1.00 0.00 A X-PLOR>ATOM 612 C3' GUA 19 8.667 -2.193 -4.877 1.00 0.00 A X-PLOR>ATOM 613 H3' GUA 19 7.497 0.032 -4.610 1.00 0.00 A X-PLOR>ATOM 614 O3' GUA 19 8.889 -1.671 -4.825 1.00 0.00 A X-PLOR>ATOM 615 P CYT 20 9.248 -4.279 -4.680 1.00 0.00 A X-PLOR>ATOM 616 O1P CYT 20 9.605 -0.538 -6.454 1.00 0.00 A X-PLOR>ATOM 617 O2P CYT 20 9.897 -1.801 -6.275 1.00 0.00 A X-PLOR>ATOM 618 O5' CYT 20 10.325 -2.706 -4.039 1.00 0.00 A X-PLOR>ATOM 619 C5' CYT 20 10.802 -3.028 -3.713 1.00 0.00 A X-PLOR>ATOM 620 H5' CYT 20 9.466 -1.263 -3.914 1.00 0.00 A X-PLOR>ATOM 621 H5'' CYT 20 10.005 -3.214 -3.672 1.00 0.00 A X-PLOR>ATOM 622 C4' CYT 20 11.444 -2.893 -3.506 1.00 0.00 A X-PLOR>ATOM 623 H4' CYT 20 10.850 -3.420 -3.105 1.00 0.00 A X-PLOR>ATOM 624 O4' CYT 20 10.048 -0.470 -3.106 1.00 0.00 A X-PLOR>ATOM 625 C1' CYT 20 9.992 -2.256 -0.446 1.00 0.00 A X-PLOR>ATOM 626 H1' CYT 20 9.726 -2.314 0.031 1.00 0.00 A X-PLOR>ATOM 627 N1 CYT 20 9.836 -0.547 -0.787 1.00 0.00 A X-PLOR>ATOM 628 C6 CYT 20 9.963 1.319 -2.983 1.00 0.00 A X-PLOR>ATOM 629 H6 CYT 20 10.183 -0.862 -2.848 1.00 0.00 A X-PLOR>ATOM 630 C2 CYT 20 10.633 1.031 -1.061 1.00 0.00 A X-PLOR>ATOM 631 O2 CYT 20 9.358 -0.533 0.500 1.00 0.00 A X-PLOR>ATOM 632 N3 CYT 20 8.714 2.165 -0.543 1.00 0.00 A X-PLOR>ATOM 633 C4 CYT 20 9.446 2.248 -1.563 1.00 0.00 A X-PLOR>ATOM 634 N4 CYT 20 8.673 1.517 -1.361 1.00 0.00 A X-PLOR>ATOM 635 H41 CYT 20 7.631 1.963 -0.374 1.00 0.00 A X-PLOR>ATOM 636 H42 CYT 20 6.911 3.003 0.977 1.00 0.00 A X-PLOR>ATOM 637 C5 CYT 20 10.019 0.743 -2.822 1.00 0.00 A X-PLOR>ATOM 638 H5 CYT 20 8.011 0.177 -1.771 1.00 0.00 A X-PLOR>ATOM 639 C2' CYT 20 10.891 -2.385 -2.443 1.00 0.00 A X-PLOR>ATOM 640 H2' CYT 20 10.348 0.329 -0.910 1.00 0.00 A X-PLOR>ATOM 641 O2' CYT 20 12.005 -2.685 -0.999 1.00 0.00 A X-PLOR>ATOM 642 HO2' CYT 20 9.960 -3.079 0.098 1.00 0.00 A X-PLOR>ATOM 643 C3' CYT 20 11.725 -1.378 -2.470 1.00 0.00 A X-PLOR>ATOM 644 H3' CYT 20 10.924 -0.506 -3.342 1.00 0.00 A X-PLOR>ATOM 645 O3' CYT 20 11.418 -2.584 -2.364 1.00 0.00 A X-PLOR>ATOM 646 P CYT 21 12.569 -2.818 -3.057 1.00 0.00 A X-PLOR>ATOM 647 O1P CYT 21 12.035 1.867 -4.583 1.00 0.00 A X-PLOR>ATOM 648 O2P CYT 21 12.921 -2.770 -3.303 1.00 0.00 A X-PLOR>ATOM 649 O5' CYT 21 12.067 -4.270 -2.885 1.00 0.00 A X-PLOR>ATOM 650 C5' CYT 21 12.848 -3.554 0.847 1.00 0.00 A X-PLOR>ATOM 651 H5' CYT 21 11.587 -3.480 -1.457 1.00 0.00 A X-PLOR>ATOM 652 H5'' CYT 21 13.027 -2.040 -1.069 1.00 0.00 A X-PLOR>ATOM 653 C4' CYT 21 12.463 -0.732 -0.735 1.00 0.00 A X-PLOR>ATOM 654 H4' CYT 21 13.108 0.433 -2.450 1.00 0.00 A X-PLOR>ATOM 655 O4' CYT 21 12.917 -0.428 -0.701 1.00 0.00 A X-PLOR>ATOM 656 C1' CYT 21 12.376 -0.131 -0.340 1.00 0.00 A X-PLOR>ATOM 657 H1' CYT 21 11.193 2.559 -0.406 1.00 0.00 A X-PLOR>ATOM 658 N1 CYT 21 12.261 -1.392 0.123 1.00 0.00 A X-PLOR>ATOM 659 C6 CYT 21 11.729 -0.403 -1.422 1.00 0.00 A X-PLOR>ATOM 660 H6 CYT 21 10.617 -1.893 -0.857 1.00 0.00 A X-PLOR>ATOM 661 C2 CYT 21 12.929 1.267 -0.884 1.00 0.00 A X-PLOR>ATOM 662 O2 CYT 21 11.947 2.443 -0.294 1.00 0.00 A X-PLOR>ATOM 663 N3 CYT 21 12.127 2.476 -0.431 1.00 0.00 A X-PLOR>ATOM 664 C4 CYT 21 11.385 2.297 -1.928 1.00 0.00 A X-PLOR>ATOM 665 N4 CYT 21 10.126 3.476 -1.574 1.00 0.00 A X-PLOR>ATOM 666 H41 CYT 21 9.533 2.864 -0.883 1.00 0.00 A X-PLOR>ATOM 667 H42 CYT 21 9.899 2.656 -0.620 1.00 0.00 A X-PLOR>ATOM 668 C5 CYT 21 11.179 0.072 -1.645 1.00 0.00 A X-PLOR>ATOM 669 H5 CYT 21 11.145 1.890 -2.535 1.00 0.00 A X-PLOR>ATOM 670 C2' CYT 21 13.323 -0.754 0.852 1.00 0.00 A X-PLOR>ATOM 671 H2' CYT 21 13.244 -0.369 -0.078 1.00 0.00 A X-PLOR>ATOM 672 O2' CYT 21 14.092 1.177 -1.235 1.00 0.00 A X-PLOR>ATOM 673 HO2' CYT 21 14.139 -1.807 0.423 1.00 0.00 A X-PLOR>ATOM 674 H3' CYT 21 12.458 0.627 -1.651 1.00 0.00 A X-PLOR>ATOM 675 C3' CYT 21 14.237 -0.071 -0.585 1.00 0.00 A X-PLOR>ATOM 676 O3' CYT 21 14.103 -0.474 -0.171 1.00 0.00 A X-PLOR>ATOM 677 H3T CYT 21 14.276 -1.829 0.193 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 =6195.143 grad(E)=217.554 E(BOND)=1860.005 E(ANGL)=2832.943 | | E(DIHE)=0.000 E(IMPR)=871.142 E(VDW )=80.182 E(CDIH)=187.274 | | E(NOE )=334.158 E(PLAN)=29.440 | ------------------------------------------------------------------------------- X-PLOR>evaluate ($e_minus=$ener) EVALUATE: symbol $E_MINUS set to 6195.14 (real) X-PLOR>coordinates copy end COOR: selected main coordinates copied to comp X-PLOR>vector do (x=store7) (all) SELRPN: 677 atoms have been selected out of 677 X-PLOR>vector do (y=store8) (all) SELRPN: 677 atoms have been selected out of 677 X-PLOR>vector do (z=store9) (all) SELRPN: 677 atoms have been selected out of 677 X-PLOR>energy end NBONDS: found 19124 intra-atom interactions --------------- cycle= 2 -------------------------------------------------- | Etotal =25525.803 grad(E)=193.525 E(BOND)=2602.554 E(ANGL)=7539.036 | | E(DIHE)=0.000 E(IMPR)=1443.669 E(VDW )=222.386 E(CDIH)=1036.755 | | E(NOE )=12300.510 E(PLAN)=380.894 | ------------------------------------------------------------------------------- X-PLOR>evaluate ($e_plus=$ener) EVALUATE: symbol $E_PLUS set to 25525.8 (real) X-PLOR>if ($e_plus > $e_minus) then NEXTCD: condition evaluated as true X-PLOR> evaluate ($hand=-1) EVALUATE: symbol $HAND set to -1.00000 (real) X-PLOR> coordinates swap end COOR: selected coordinates swaped (main<->comp) X-PLOR>else X-PLOR> evaluate ($hand=1) X-PLOR> vector do (vx=store4) (all) X-PLOR> vector do (vy=store5) (all) X-PLOR> vector do (vz=store6) (all) X-PLOR>end if X-PLOR> X-PLOR>! Increase VDW interaction and cool. X-PLOR> X-PLOR>restraints dihedral scale=800 end X-PLOR> X-PLOR>evaluate ($bath=$init_t) EVALUATE: symbol $BATH set to 3000.00 (real) X-PLOR>evaluate ($ncycle=($init_t-$final_t)/$tempstep) EVALUATE: symbol $NCYCLE set to 54.0000 (real) X-PLOR>evaluate ($nstep=int($cool_steps/$ncycle)) EVALUATE: symbol $NSTEP set to 138.000 (real) X-PLOR> X-PLOR>evaluate ($ini_rad=0.9) EVALUATE: symbol $INI_RAD set to 0.900000 (real) X-PLOR>evaluate ($fin_rad=0.75) EVALUATE: symbol $FIN_RAD set to 0.750000 (real) X-PLOR>evaluate ($radius=$ini_rad) EVALUATE: symbol $RADIUS set to 0.900000 (real) X-PLOR>evaluate ($radfact=($fin_rad/$ini_rad)^(1/$ncycle)) EVALUATE: symbol $RADFACT set to 0.996629 (real) X-PLOR>evaluate ($ini_con=0.003) EVALUATE: symbol $INI_CON set to 0.300000E-02 (real) X-PLOR>evaluate ($fin_con=4.0) EVALUATE: symbol $FIN_CON set to 4.00000 (real) X-PLOR>evaluate ($k_vdw=$ini_con) EVALUATE: symbol $K_VDW set to 0.300000E-02 (real) X-PLOR>evaluate ($k_vdwfact=($fin_con/$ini_con)^(1/$ncycle)) EVALUATE: symbol $K_VDWFACT set to 1.14253 (real) X-PLOR> X-PLOR>evaluate ($i_cool=0) EVALUATE: symbol $I_COOL set to 0.000000E+00 (real) X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 1.00000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2950.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.896966 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.342760E-02 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00002 0.00000 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00002 0.00000 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 11285 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=19726.075 E(kin)=6218.199 temperature=3081.379 | | Etotal =13507.876 grad(E)=305.317 E(BOND)=1860.005 E(ANGL)=2832.943 | | E(DIHE)=0.000 E(IMPR)=871.142 E(VDW )=89.247 E(CDIH)=7490.941 | | E(NOE )=334.158 E(PLAN)=29.440 | ------------------------------------------------------------------------------- NBONDS: found 11317 intra-atom interactions NBONDS: found 11305 intra-atom interactions NBONDS: found 11355 intra-atom interactions NBONDS: found 11397 intra-atom interactions NBONDS: found 11434 intra-atom interactions NBONDS: found 11458 intra-atom interactions NBONDS: found 11492 intra-atom interactions NBONDS: found 11553 intra-atom interactions NBONDS: found 11618 intra-atom interactions NBONDS: found 11689 intra-atom interactions NBONDS: found 11658 intra-atom interactions NBONDS: found 11705 intra-atom interactions NBONDS: found 11723 intra-atom interactions NBONDS: found 11718 intra-atom interactions NBONDS: found 11686 intra-atom interactions NBONDS: found 11651 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=13537.320 E(kin)=6439.045 temperature=3190.817 | | Etotal =7098.275 grad(E)=207.528 E(BOND)=2005.422 E(ANGL)=3284.874 | | E(DIHE)=0.000 E(IMPR)=560.545 E(VDW )=98.910 E(CDIH)=195.063 | | E(NOE )=924.416 E(PLAN)=29.044 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00002 0.00000 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.08163 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 2.00000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2900.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.893943 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.391615E-02 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00002 0.00000 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00002 0.00000 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 11639 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=13548.569 E(kin)=6439.045 temperature=3190.817 | | Etotal =7109.524 grad(E)=207.528 E(BOND)=2005.422 E(ANGL)=3284.874 | | E(DIHE)=0.000 E(IMPR)=560.545 E(VDW )=110.159 E(CDIH)=195.063 | | E(NOE )=924.416 E(PLAN)=29.044 | ------------------------------------------------------------------------------- NBONDS: found 11580 intra-atom interactions NBONDS: found 11572 intra-atom interactions NBONDS: found 11601 intra-atom interactions NBONDS: found 11540 intra-atom interactions NBONDS: found 11550 intra-atom interactions NBONDS: found 11573 intra-atom interactions NBONDS: found 11577 intra-atom interactions NBONDS: found 11526 intra-atom interactions NBONDS: found 11555 intra-atom interactions NBONDS: found 11507 intra-atom interactions NBONDS: found 11498 intra-atom interactions NBONDS: found 11509 intra-atom interactions NBONDS: found 11533 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=12148.907 E(kin)=6007.212 temperature=2976.826 | | Etotal =6141.694 grad(E)=199.966 E(BOND)=1911.650 E(ANGL)=2581.878 | | E(DIHE)=0.000 E(IMPR)=624.014 E(VDW )=102.222 E(CDIH)=290.371 | | E(NOE )=600.442 E(PLAN)=31.118 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00002 0.00000 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.02649 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 3.00000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2850.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.890930 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.447434E-02 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00002 0.00000 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00002 0.00000 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 11530 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=12160.469 E(kin)=6007.212 temperature=2976.826 | | Etotal =6153.256 grad(E)=199.966 E(BOND)=1911.650 E(ANGL)=2581.878 | | E(DIHE)=0.000 E(IMPR)=624.014 E(VDW )=113.784 E(CDIH)=290.371 | | E(NOE )=600.442 E(PLAN)=31.118 | ------------------------------------------------------------------------------- NBONDS: found 11561 intra-atom interactions NBONDS: found 11518 intra-atom interactions NBONDS: found 11518 intra-atom interactions NBONDS: found 11453 intra-atom interactions NBONDS: found 11476 intra-atom interactions NBONDS: found 11558 intra-atom interactions NBONDS: found 11645 intra-atom interactions NBONDS: found 11645 intra-atom interactions NBONDS: found 11670 intra-atom interactions NBONDS: found 11686 intra-atom interactions NBONDS: found 11640 intra-atom interactions NBONDS: found 11636 intra-atom interactions NBONDS: found 11626 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=11841.397 E(kin)=5841.943 temperature=2894.928 | | Etotal =5999.454 grad(E)=189.641 E(BOND)=1631.583 E(ANGL)=2879.163 | | E(DIHE)=0.000 E(IMPR)=617.974 E(VDW )=106.863 E(CDIH)=200.049 | | E(NOE )=530.165 E(PLAN)=33.657 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00002 0.00000 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01576 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 4.00000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2800.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.887927 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.511209E-02 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00002 0.00000 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00002 0.00000 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 11564 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=11853.409 E(kin)=5841.943 temperature=2894.928 | | Etotal =6011.465 grad(E)=189.641 E(BOND)=1631.583 E(ANGL)=2879.163 | | E(DIHE)=0.000 E(IMPR)=617.974 E(VDW )=118.875 E(CDIH)=200.049 | | E(NOE )=530.165 E(PLAN)=33.657 | ------------------------------------------------------------------------------- NBONDS: found 11520 intra-atom interactions NBONDS: found 11464 intra-atom interactions NBONDS: found 11410 intra-atom interactions NBONDS: found 11355 intra-atom interactions NBONDS: found 11295 intra-atom interactions NBONDS: found 11234 intra-atom interactions NBONDS: found 11234 intra-atom interactions NBONDS: found 11234 intra-atom interactions NBONDS: found 11202 intra-atom interactions NBONDS: found 11155 intra-atom interactions NBONDS: found 11148 intra-atom interactions NBONDS: found 11117 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=11735.801 E(kin)=5691.957 temperature=2820.604 | | Etotal =6043.844 grad(E)=196.205 E(BOND)=1764.496 E(ANGL)=2816.204 | | E(DIHE)=0.000 E(IMPR)=581.345 E(VDW )=102.181 E(CDIH)=103.466 | | E(NOE )=638.898 E(PLAN)=37.253 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00002 0.00000 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00736 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 5.00000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2750.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.884934 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.584073E-02 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00002 0.00000 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00002 0.00000 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 11124 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=11747.221 E(kin)=5691.957 temperature=2820.604 | | Etotal =6055.264 grad(E)=196.206 E(BOND)=1764.496 E(ANGL)=2816.204 | | E(DIHE)=0.000 E(IMPR)=581.345 E(VDW )=113.601 E(CDIH)=103.466 | | E(NOE )=638.898 E(PLAN)=37.253 | ------------------------------------------------------------------------------- NBONDS: found 11120 intra-atom interactions NBONDS: found 11061 intra-atom interactions NBONDS: found 11041 intra-atom interactions NBONDS: found 10992 intra-atom interactions NBONDS: found 10921 intra-atom interactions NBONDS: found 10850 intra-atom interactions NBONDS: found 10808 intra-atom interactions NBONDS: found 10797 intra-atom interactions NBONDS: found 10744 intra-atom interactions NBONDS: found 10713 intra-atom interactions NBONDS: found 10616 intra-atom interactions NBONDS: found 10551 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=11181.685 E(kin)=5883.822 temperature=2915.681 | | Etotal =5297.863 grad(E)=186.374 E(BOND)=1610.226 E(ANGL)=2250.355 | | E(DIHE)=0.000 E(IMPR)=576.620 E(VDW )=85.361 E(CDIH)=147.664 | | E(NOE )=596.571 E(PLAN)=31.066 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00002 0.00000 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.06025 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 6.00000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2700.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.881951 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.667324E-02 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00002 0.00000 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00002 0.00000 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 10524 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=11191.132 E(kin)=5883.822 temperature=2915.681 | | Etotal =5307.310 grad(E)=186.376 E(BOND)=1610.226 E(ANGL)=2250.355 | | E(DIHE)=0.000 E(IMPR)=576.620 E(VDW )=94.808 E(CDIH)=147.664 | | E(NOE )=596.571 E(PLAN)=31.066 | ------------------------------------------------------------------------------- NBONDS: found 10432 intra-atom interactions NBONDS: found 10343 intra-atom interactions NBONDS: found 10348 intra-atom interactions NBONDS: found 10364 intra-atom interactions NBONDS: found 10289 intra-atom interactions NBONDS: found 10299 intra-atom interactions NBONDS: found 10251 intra-atom interactions NBONDS: found 10199 intra-atom interactions NBONDS: found 10129 intra-atom interactions NBONDS: found 10118 intra-atom interactions NBONDS: found 10131 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=10812.446 E(kin)=5570.800 temperature=2760.565 | | Etotal =5241.646 grad(E)=189.905 E(BOND)=1536.993 E(ANGL)=2302.079 | | E(DIHE)=0.000 E(IMPR)=625.531 E(VDW )=83.271 E(CDIH)=89.453 | | E(NOE )=570.358 E(PLAN)=33.961 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00002 0.00000 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.02243 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 7.00000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2650.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.878979 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.762440E-02 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00002 0.00000 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00002 0.00000 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 10104 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=10821.595 E(kin)=5570.800 temperature=2760.565 | | Etotal =5250.795 grad(E)=189.907 E(BOND)=1536.993 E(ANGL)=2302.079 | | E(DIHE)=0.000 E(IMPR)=625.531 E(VDW )=92.420 E(CDIH)=89.453 | | E(NOE )=570.358 E(PLAN)=33.961 | ------------------------------------------------------------------------------- NBONDS: found 10075 intra-atom interactions NBONDS: found 10047 intra-atom interactions NBONDS: found 9987 intra-atom interactions NBONDS: found 9950 intra-atom interactions NBONDS: found 9982 intra-atom interactions NBONDS: found 9983 intra-atom interactions NBONDS: found 9969 intra-atom interactions NBONDS: found 9897 intra-atom interactions NBONDS: found 9872 intra-atom interactions NBONDS: found 9872 intra-atom interactions NBONDS: found 9880 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=10532.140 E(kin)=5514.075 temperature=2732.456 | | Etotal =5018.064 grad(E)=179.757 E(BOND)=1527.667 E(ANGL)=2303.155 | | E(DIHE)=0.000 E(IMPR)=487.591 E(VDW )=76.624 E(CDIH)=43.597 | | E(NOE )=538.260 E(PLAN)=41.170 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00002 0.00000 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.03112 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 8.00000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2600.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.876016 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.871114E-02 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00002 0.00000 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00002 0.00000 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 9888 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=10540.445 E(kin)=5514.075 temperature=2732.456 | | Etotal =5026.370 grad(E)=179.758 E(BOND)=1527.667 E(ANGL)=2303.155 | | E(DIHE)=0.000 E(IMPR)=487.591 E(VDW )=84.930 E(CDIH)=43.597 | | E(NOE )=538.260 E(PLAN)=41.170 | ------------------------------------------------------------------------------- NBONDS: found 9871 intra-atom interactions NBONDS: found 9850 intra-atom interactions NBONDS: found 9797 intra-atom interactions NBONDS: found 9811 intra-atom interactions NBONDS: found 9862 intra-atom interactions NBONDS: found 9919 intra-atom interactions NBONDS: found 9912 intra-atom interactions NBONDS: found 10045 intra-atom interactions NBONDS: found 10116 intra-atom interactions NBONDS: found 10148 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=10341.456 E(kin)=5294.074 temperature=2623.436 | | Etotal =5047.382 grad(E)=178.560 E(BOND)=1599.325 E(ANGL)=2170.165 | | E(DIHE)=0.000 E(IMPR)=506.569 E(VDW )=99.235 E(CDIH)=107.317 | | E(NOE )=532.475 E(PLAN)=32.295 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00002 0.00000 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00901 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 9.00000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2550.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.873063 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.995278E-02 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00002 0.00000 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00002 0.00000 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 10143 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=10352.343 E(kin)=5294.074 temperature=2623.436 | | Etotal =5058.269 grad(E)=178.561 E(BOND)=1599.325 E(ANGL)=2170.165 | | E(DIHE)=0.000 E(IMPR)=506.569 E(VDW )=110.122 E(CDIH)=107.317 | | E(NOE )=532.475 E(PLAN)=32.295 | ------------------------------------------------------------------------------- NBONDS: found 10207 intra-atom interactions NBONDS: found 10214 intra-atom interactions NBONDS: found 10296 intra-atom interactions NBONDS: found 10327 intra-atom interactions NBONDS: found 10379 intra-atom interactions NBONDS: found 10359 intra-atom interactions NBONDS: found 10407 intra-atom interactions NBONDS: found 10464 intra-atom interactions NBONDS: found 10508 intra-atom interactions NBONDS: found 10523 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=10062.183 E(kin)=4985.353 temperature=2470.452 | | Etotal =5076.829 grad(E)=183.802 E(BOND)=1629.225 E(ANGL)=2041.057 | | E(DIHE)=0.000 E(IMPR)=695.861 E(VDW )=140.388 E(CDIH)=78.549 | | E(NOE )=462.926 E(PLAN)=28.823 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00002 0.00000 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.968805 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 10.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2500.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.870120 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.113714E-01 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00002 0.00000 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00002 0.00000 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 10510 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=10077.892 E(kin)=4985.353 temperature=2470.452 | | Etotal =5092.539 grad(E)=183.803 E(BOND)=1629.225 E(ANGL)=2041.057 | | E(DIHE)=0.000 E(IMPR)=695.861 E(VDW )=156.098 E(CDIH)=78.549 | | E(NOE )=462.926 E(PLAN)=28.823 | ------------------------------------------------------------------------------- NBONDS: found 10543 intra-atom interactions NBONDS: found 10557 intra-atom interactions NBONDS: found 10569 intra-atom interactions NBONDS: found 10601 intra-atom interactions NBONDS: found 10633 intra-atom interactions NBONDS: found 10677 intra-atom interactions NBONDS: found 10710 intra-atom interactions NBONDS: found 10712 intra-atom interactions NBONDS: found 10791 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=9888.496 E(kin)=5077.431 temperature=2516.080 | | Etotal =4811.065 grad(E)=176.623 E(BOND)=1454.042 E(ANGL)=2088.916 | | E(DIHE)=0.000 E(IMPR)=577.442 E(VDW )=152.685 E(CDIH)=53.869 | | E(NOE )=437.890 E(PLAN)=46.221 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00002 0.00000 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00643 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 11.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2450.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.867187 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.129922E-01 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00002 0.00000 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00002 0.00000 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 10739 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=9905.518 E(kin)=5077.431 temperature=2516.080 | | Etotal =4828.087 grad(E)=176.624 E(BOND)=1454.042 E(ANGL)=2088.916 | | E(DIHE)=0.000 E(IMPR)=577.442 E(VDW )=169.707 E(CDIH)=53.869 | | E(NOE )=437.890 E(PLAN)=46.221 | ------------------------------------------------------------------------------- NBONDS: found 10728 intra-atom interactions NBONDS: found 10806 intra-atom interactions NBONDS: found 10822 intra-atom interactions NBONDS: found 10788 intra-atom interactions NBONDS: found 10712 intra-atom interactions NBONDS: found 10721 intra-atom interactions NBONDS: found 10735 intra-atom interactions NBONDS: found 10711 intra-atom interactions NBONDS: found 10757 intra-atom interactions NBONDS: found 10714 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=9579.293 E(kin)=4868.831 temperature=2412.710 | | Etotal =4710.461 grad(E)=176.027 E(BOND)=1394.830 E(ANGL)=2112.362 | | E(DIHE)=0.000 E(IMPR)=535.713 E(VDW )=167.327 E(CDIH)=43.202 | | E(NOE )=405.013 E(PLAN)=52.014 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00002 0.00000 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.984780 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 12.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2400.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.864265 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.148440E-01 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00002 0.00000 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00002 0.00000 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 10708 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=9597.983 E(kin)=4868.831 temperature=2412.710 | | Etotal =4729.151 grad(E)=176.029 E(BOND)=1394.830 E(ANGL)=2112.362 | | E(DIHE)=0.000 E(IMPR)=535.713 E(VDW )=186.017 E(CDIH)=43.202 | | E(NOE )=405.013 E(PLAN)=52.014 | ------------------------------------------------------------------------------- NBONDS: found 10659 intra-atom interactions NBONDS: found 10640 intra-atom interactions NBONDS: found 10664 intra-atom interactions NBONDS: found 10652 intra-atom interactions NBONDS: found 10649 intra-atom interactions NBONDS: found 10617 intra-atom interactions NBONDS: found 10564 intra-atom interactions NBONDS: found 10557 intra-atom interactions NBONDS: found 10551 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=9565.041 E(kin)=4877.525 temperature=2417.019 | | Etotal =4687.516 grad(E)=182.040 E(BOND)=1466.909 E(ANGL)=1981.487 | | E(DIHE)=0.000 E(IMPR)=513.982 E(VDW )=172.640 E(CDIH)=40.292 | | E(NOE )=460.561 E(PLAN)=51.645 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00002 0.00000 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00709 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 13.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2350.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.861351 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.169598E-01 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00002 0.00000 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00002 0.00000 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 10563 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=9584.211 E(kin)=4877.525 temperature=2417.019 | | Etotal =4706.686 grad(E)=182.041 E(BOND)=1466.909 E(ANGL)=1981.487 | | E(DIHE)=0.000 E(IMPR)=513.982 E(VDW )=191.810 E(CDIH)=40.292 | | E(NOE )=460.561 E(PLAN)=51.645 | ------------------------------------------------------------------------------- NBONDS: found 10530 intra-atom interactions NBONDS: found 10502 intra-atom interactions NBONDS: found 10504 intra-atom interactions NBONDS: found 10474 intra-atom interactions NBONDS: found 10468 intra-atom interactions NBONDS: found 10447 intra-atom interactions NBONDS: found 10462 intra-atom interactions NBONDS: found 10477 intra-atom interactions NBONDS: found 10522 intra-atom interactions NBONDS: found 10489 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=9368.279 E(kin)=4756.919 temperature=2357.253 | | Etotal =4611.360 grad(E)=170.707 E(BOND)=1384.474 E(ANGL)=1991.036 | | E(DIHE)=0.000 E(IMPR)=580.553 E(VDW )=169.436 E(CDIH)=22.591 | | E(NOE )=426.168 E(PLAN)=37.102 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00002 0.00000 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00309 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 14.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2300.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.858448 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.193772E-01 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00002 0.00000 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00002 0.00000 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 10475 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=9386.845 E(kin)=4756.919 temperature=2357.253 | | Etotal =4629.926 grad(E)=170.709 E(BOND)=1384.474 E(ANGL)=1991.036 | | E(DIHE)=0.000 E(IMPR)=580.553 E(VDW )=188.002 E(CDIH)=22.591 | | E(NOE )=426.168 E(PLAN)=37.102 | ------------------------------------------------------------------------------- NBONDS: found 10467 intra-atom interactions NBONDS: found 10474 intra-atom interactions NBONDS: found 10413 intra-atom interactions NBONDS: found 10353 intra-atom interactions NBONDS: found 10293 intra-atom interactions NBONDS: found 10288 intra-atom interactions NBONDS: found 10241 intra-atom interactions NBONDS: found 10156 intra-atom interactions NBONDS: found 10101 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=9166.436 E(kin)=4736.630 temperature=2347.199 | | Etotal =4429.806 grad(E)=166.244 E(BOND)=1259.351 E(ANGL)=1923.929 | | E(DIHE)=0.000 E(IMPR)=631.507 E(VDW )=184.412 E(CDIH)=82.457 | | E(NOE )=312.584 E(PLAN)=35.566 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00002 0.00000 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.02052 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 15.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2250.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.855555 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.221391E-01 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00002 0.00000 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00002 0.00000 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 10087 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=9186.741 E(kin)=4736.630 temperature=2347.199 | | Etotal =4450.111 grad(E)=166.244 E(BOND)=1259.351 E(ANGL)=1923.929 | | E(DIHE)=0.000 E(IMPR)=631.507 E(VDW )=204.717 E(CDIH)=82.457 | | E(NOE )=312.584 E(PLAN)=35.566 | ------------------------------------------------------------------------------- NBONDS: found 10049 intra-atom interactions NBONDS: found 9980 intra-atom interactions NBONDS: found 9967 intra-atom interactions NBONDS: found 9922 intra-atom interactions NBONDS: found 9862 intra-atom interactions NBONDS: found 9810 intra-atom interactions NBONDS: found 9754 intra-atom interactions NBONDS: found 9615 intra-atom interactions NBONDS: found 9533 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=9019.917 E(kin)=4495.010 temperature=2227.466 | | Etotal =4524.906 grad(E)=168.260 E(BOND)=1415.161 E(ANGL)=1933.062 | | E(DIHE)=0.000 E(IMPR)=518.840 E(VDW )=176.104 E(CDIH)=39.229 | | E(NOE )=427.913 E(PLAN)=14.597 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00002 0.00000 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.989985 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 16.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2200.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.852671 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.252947E-01 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00002 0.00000 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00002 0.00000 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 9536 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=9039.255 E(kin)=4495.010 temperature=2227.466 | | Etotal =4544.245 grad(E)=168.262 E(BOND)=1415.161 E(ANGL)=1933.062 | | E(DIHE)=0.000 E(IMPR)=518.840 E(VDW )=195.443 E(CDIH)=39.229 | | E(NOE )=427.913 E(PLAN)=14.597 | ------------------------------------------------------------------------------- NBONDS: found 9430 intra-atom interactions NBONDS: found 9384 intra-atom interactions NBONDS: found 9393 intra-atom interactions NBONDS: found 9370 intra-atom interactions NBONDS: found 9354 intra-atom interactions NBONDS: found 9393 intra-atom interactions NBONDS: found 9377 intra-atom interactions NBONDS: found 9366 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=9205.046 E(kin)=4640.040 temperature=2299.334 | | Etotal =4565.007 grad(E)=162.603 E(BOND)=1266.373 E(ANGL)=1919.332 | | E(DIHE)=0.000 E(IMPR)=584.685 E(VDW )=197.707 E(CDIH)=66.064 | | E(NOE )=505.563 E(PLAN)=25.282 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00002 0.00000 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.04515 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 17.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2150.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.849797 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.289000E-01 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00002 0.00000 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00002 0.00000 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 9346 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=9226.829 E(kin)=4640.040 temperature=2299.334 | | Etotal =4586.789 grad(E)=162.602 E(BOND)=1266.373 E(ANGL)=1919.332 | | E(DIHE)=0.000 E(IMPR)=584.685 E(VDW )=219.489 E(CDIH)=66.064 | | E(NOE )=505.563 E(PLAN)=25.282 | ------------------------------------------------------------------------------- NBONDS: found 9280 intra-atom interactions NBONDS: found 9276 intra-atom interactions NBONDS: found 9265 intra-atom interactions NBONDS: found 9230 intra-atom interactions NBONDS: found 9163 intra-atom interactions NBONDS: found 9102 intra-atom interactions NBONDS: found 9091 intra-atom interactions NBONDS: found 9024 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=8998.657 E(kin)=4303.419 temperature=2132.525 | | Etotal =4695.238 grad(E)=172.750 E(BOND)=1395.223 E(ANGL)=1927.434 | | E(DIHE)=0.000 E(IMPR)=538.622 E(VDW )=185.992 E(CDIH)=65.878 | | E(NOE )=543.904 E(PLAN)=38.184 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00002 0.00000 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.991872 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 18.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2100.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.846932 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.330193E-01 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00002 0.00000 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00002 0.00000 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 9024 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=9019.117 E(kin)=4303.419 temperature=2132.525 | | Etotal =4715.698 grad(E)=172.749 E(BOND)=1395.223 E(ANGL)=1927.434 | | E(DIHE)=0.000 E(IMPR)=538.622 E(VDW )=206.453 E(CDIH)=65.878 | | E(NOE )=543.904 E(PLAN)=38.184 | ------------------------------------------------------------------------------- NBONDS: found 8960 intra-atom interactions NBONDS: found 8941 intra-atom interactions NBONDS: found 8963 intra-atom interactions NBONDS: found 9020 intra-atom interactions NBONDS: found 9075 intra-atom interactions NBONDS: found 9052 intra-atom interactions NBONDS: found 9062 intra-atom interactions NBONDS: found 9061 intra-atom interactions NBONDS: found 9077 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=8557.138 E(kin)=4133.998 temperature=2048.569 | | Etotal =4423.141 grad(E)=161.798 E(BOND)=1478.384 E(ANGL)=1743.859 | | E(DIHE)=0.000 E(IMPR)=528.356 E(VDW )=205.823 E(CDIH)=52.956 | | E(NOE )=373.381 E(PLAN)=40.382 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00002 0.00000 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.975509 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 19.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2050.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.844078 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.377257E-01 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00002 0.00000 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00002 0.00000 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 9084 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=8579.835 E(kin)=4133.998 temperature=2048.569 | | Etotal =4445.838 grad(E)=161.806 E(BOND)=1478.384 E(ANGL)=1743.859 | | E(DIHE)=0.000 E(IMPR)=528.356 E(VDW )=228.521 E(CDIH)=52.956 | | E(NOE )=373.381 E(PLAN)=40.382 | ------------------------------------------------------------------------------- NBONDS: found 9072 intra-atom interactions NBONDS: found 9057 intra-atom interactions NBONDS: found 8998 intra-atom interactions NBONDS: found 9033 intra-atom interactions NBONDS: found 9002 intra-atom interactions NBONDS: found 9022 intra-atom interactions NBONDS: found 9046 intra-atom interactions NBONDS: found 8994 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=8323.248 E(kin)=4226.582 temperature=2094.449 | | Etotal =4096.666 grad(E)=162.380 E(BOND)=1283.744 E(ANGL)=1654.264 | | E(DIHE)=0.000 E(IMPR)=518.098 E(VDW )=204.585 E(CDIH)=41.049 | | E(NOE )=354.624 E(PLAN)=40.303 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00002 0.00000 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.02168 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 20.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2000.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.841233 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.431028E-01 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00002 0.00000 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00002 0.00000 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 8955 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=8345.510 E(kin)=4226.582 temperature=2094.449 | | Etotal =4118.928 grad(E)=162.382 E(BOND)=1283.744 E(ANGL)=1654.264 | | E(DIHE)=0.000 E(IMPR)=518.098 E(VDW )=226.847 E(CDIH)=41.049 | | E(NOE )=354.624 E(PLAN)=40.303 | ------------------------------------------------------------------------------- NBONDS: found 8964 intra-atom interactions NBONDS: found 8947 intra-atom interactions NBONDS: found 8959 intra-atom interactions NBONDS: found 8996 intra-atom interactions NBONDS: found 8926 intra-atom interactions NBONDS: found 8828 intra-atom interactions NBONDS: found 8773 intra-atom interactions NBONDS: found 8766 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=7975.235 E(kin)=4027.280 temperature=1995.686 | | Etotal =3947.955 grad(E)=161.639 E(BOND)=1248.719 E(ANGL)=1676.748 | | E(DIHE)=0.000 E(IMPR)=442.867 E(VDW )=184.184 E(CDIH)=26.485 | | E(NOE )=342.773 E(PLAN)=26.179 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00002 0.00000 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.997843 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 21.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1950.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.838397 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.492465E-01 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00002 0.00000 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00002 0.00000 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 8752 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=7995.150 E(kin)=4027.280 temperature=1995.686 | | Etotal =3967.870 grad(E)=161.638 E(BOND)=1248.719 E(ANGL)=1676.748 | | E(DIHE)=0.000 E(IMPR)=442.867 E(VDW )=204.099 E(CDIH)=26.485 | | E(NOE )=342.773 E(PLAN)=26.179 | ------------------------------------------------------------------------------- NBONDS: found 8732 intra-atom interactions NBONDS: found 8678 intra-atom interactions NBONDS: found 8646 intra-atom interactions NBONDS: found 8585 intra-atom interactions NBONDS: found 8575 intra-atom interactions NBONDS: found 8546 intra-atom interactions NBONDS: found 8536 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=7760.459 E(kin)=3878.445 temperature=1921.932 | | Etotal =3882.014 grad(E)=156.211 E(BOND)=1289.324 E(ANGL)=1611.241 | | E(DIHE)=0.000 E(IMPR)=417.724 E(VDW )=160.746 E(CDIH)=22.529 | | E(NOE )=329.405 E(PLAN)=51.045 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00002 0.00000 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.985606 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 22.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1900.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.835571 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.562658E-01 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00002 0.00000 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00002 0.00000 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 8479 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=7777.354 E(kin)=3878.445 temperature=1921.932 | | Etotal =3898.909 grad(E)=156.212 E(BOND)=1289.324 E(ANGL)=1611.241 | | E(DIHE)=0.000 E(IMPR)=417.724 E(VDW )=177.641 E(CDIH)=22.529 | | E(NOE )=329.405 E(PLAN)=51.045 | ------------------------------------------------------------------------------- NBONDS: found 8490 intra-atom interactions NBONDS: found 8406 intra-atom interactions NBONDS: found 8325 intra-atom interactions NBONDS: found 8275 intra-atom interactions NBONDS: found 8257 intra-atom interactions NBONDS: found 8192 intra-atom interactions NBONDS: found 8144 intra-atom interactions NBONDS: found 8100 intra-atom interactions NBONDS: found 8083 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=7510.728 E(kin)=3992.060 temperature=1978.233 | | Etotal =3518.669 grad(E)=147.152 E(BOND)=1081.085 E(ANGL)=1576.912 | | E(DIHE)=0.000 E(IMPR)=434.393 E(VDW )=111.467 E(CDIH)=7.944 | | E(NOE )=290.197 E(PLAN)=16.671 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00002 0.00000 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.04118 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 23.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1850.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.832755 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.642856E-01 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00002 0.00000 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00002 0.00000 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 8076 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=7521.625 E(kin)=3992.060 temperature=1978.233 | | Etotal =3529.565 grad(E)=147.156 E(BOND)=1081.085 E(ANGL)=1576.912 | | E(DIHE)=0.000 E(IMPR)=434.393 E(VDW )=122.363 E(CDIH)=7.944 | | E(NOE )=290.197 E(PLAN)=16.671 | ------------------------------------------------------------------------------- NBONDS: found 8052 intra-atom interactions NBONDS: found 8054 intra-atom interactions NBONDS: found 7991 intra-atom interactions NBONDS: found 7950 intra-atom interactions NBONDS: found 7916 intra-atom interactions NBONDS: found 7890 intra-atom interactions NBONDS: found 7867 intra-atom interactions NBONDS: found 7847 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=7307.393 E(kin)=3853.194 temperature=1909.419 | | Etotal =3454.200 grad(E)=145.176 E(BOND)=1135.673 E(ANGL)=1409.459 | | E(DIHE)=0.000 E(IMPR)=417.356 E(VDW )=104.692 E(CDIH)=17.957 | | E(NOE )=350.002 E(PLAN)=19.061 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00002 0.00000 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.03212 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 24.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1800.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.829948 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.734485E-01 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00002 0.00000 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00002 0.00000 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7825 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=7317.512 E(kin)=3853.194 temperature=1909.419 | | Etotal =3464.318 grad(E)=145.181 E(BOND)=1135.673 E(ANGL)=1409.459 | | E(DIHE)=0.000 E(IMPR)=417.356 E(VDW )=114.811 E(CDIH)=17.957 | | E(NOE )=350.002 E(PLAN)=19.061 | ------------------------------------------------------------------------------- NBONDS: found 7790 intra-atom interactions NBONDS: found 7739 intra-atom interactions NBONDS: found 7748 intra-atom interactions NBONDS: found 7703 intra-atom interactions NBONDS: found 7688 intra-atom interactions NBONDS: found 7661 intra-atom interactions NBONDS: found 7675 intra-atom interactions NBONDS: found 7622 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=7117.198 E(kin)=3666.532 temperature=1816.921 | | Etotal =3450.666 grad(E)=145.956 E(BOND)=1054.383 E(ANGL)=1530.539 | | E(DIHE)=0.000 E(IMPR)=395.480 E(VDW )=110.747 E(CDIH)=15.577 | | E(NOE )=313.017 E(PLAN)=30.924 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00002 0.00000 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00940 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 25.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1750.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.827150 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.839174E-01 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00002 0.00000 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00002 0.00000 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7611 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=7128.165 E(kin)=3666.532 temperature=1816.921 | | Etotal =3461.633 grad(E)=145.956 E(BOND)=1054.383 E(ANGL)=1530.539 | | E(DIHE)=0.000 E(IMPR)=395.480 E(VDW )=121.714 E(CDIH)=15.577 | | E(NOE )=313.017 E(PLAN)=30.924 | ------------------------------------------------------------------------------- NBONDS: found 7619 intra-atom interactions NBONDS: found 7615 intra-atom interactions NBONDS: found 7640 intra-atom interactions NBONDS: found 7673 intra-atom interactions NBONDS: found 7698 intra-atom interactions NBONDS: found 7674 intra-atom interactions NBONDS: found 7641 intra-atom interactions NBONDS: found 7605 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=6985.780 E(kin)=3596.581 temperature=1782.257 | | Etotal =3389.199 grad(E)=151.080 E(BOND)=954.375 E(ANGL)=1569.789 | | E(DIHE)=0.000 E(IMPR)=393.460 E(VDW )=108.329 E(CDIH)=18.136 | | E(NOE )=320.929 E(PLAN)=24.182 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00002 0.00000 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01843 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 26.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1700.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.824362 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.958785E-01 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00002 0.00000 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00002 0.00000 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7608 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=6996.300 E(kin)=3596.581 temperature=1782.257 | | Etotal =3399.720 grad(E)=151.083 E(BOND)=954.375 E(ANGL)=1569.789 | | E(DIHE)=0.000 E(IMPR)=393.460 E(VDW )=118.850 E(CDIH)=18.136 | | E(NOE )=320.929 E(PLAN)=24.182 | ------------------------------------------------------------------------------- NBONDS: found 7611 intra-atom interactions NBONDS: found 7612 intra-atom interactions NBONDS: found 7608 intra-atom interactions NBONDS: found 7631 intra-atom interactions NBONDS: found 7646 intra-atom interactions NBONDS: found 7658 intra-atom interactions NBONDS: found 7632 intra-atom interactions NBONDS: found 7592 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=6763.641 E(kin)=3363.095 temperature=1666.555 | | Etotal =3400.547 grad(E)=148.184 E(BOND)=1128.759 E(ANGL)=1471.026 | | E(DIHE)=0.000 E(IMPR)=408.426 E(VDW )=83.438 E(CDIH)=9.901 | | E(NOE )=274.260 E(PLAN)=24.736 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00002 0.00000 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.980326 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 27.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1650.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.821584 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.109545 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00002 0.00000 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00002 0.00000 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7590 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=6771.261 E(kin)=3363.095 temperature=1666.555 | | Etotal =3408.167 grad(E)=148.188 E(BOND)=1128.759 E(ANGL)=1471.026 | | E(DIHE)=0.000 E(IMPR)=408.426 E(VDW )=91.058 E(CDIH)=9.901 | | E(NOE )=274.260 E(PLAN)=24.736 | ------------------------------------------------------------------------------- NBONDS: found 7611 intra-atom interactions NBONDS: found 7619 intra-atom interactions NBONDS: found 7648 intra-atom interactions NBONDS: found 7717 intra-atom interactions NBONDS: found 7724 intra-atom interactions NBONDS: found 7792 intra-atom interactions NBONDS: found 7809 intra-atom interactions NBONDS: found 7804 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=6645.035 E(kin)=3353.547 temperature=1661.823 | | Etotal =3291.488 grad(E)=144.666 E(BOND)=961.991 E(ANGL)=1427.111 | | E(DIHE)=0.000 E(IMPR)=434.248 E(VDW )=119.125 E(CDIH)=3.180 | | E(NOE )=308.886 E(PLAN)=36.947 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00002 0.00000 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00717 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 28.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1600.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.818815 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.125158 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00002 0.00000 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00002 0.00000 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7804 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=6655.906 E(kin)=3353.547 temperature=1661.823 | | Etotal =3302.359 grad(E)=144.664 E(BOND)=961.991 E(ANGL)=1427.111 | | E(DIHE)=0.000 E(IMPR)=434.248 E(VDW )=129.995 E(CDIH)=3.180 | | E(NOE )=308.886 E(PLAN)=36.947 | ------------------------------------------------------------------------------- NBONDS: found 7812 intra-atom interactions NBONDS: found 7826 intra-atom interactions NBONDS: found 7825 intra-atom interactions NBONDS: found 7869 intra-atom interactions NBONDS: found 7880 intra-atom interactions NBONDS: found 7831 intra-atom interactions NBONDS: found 7817 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=6420.410 E(kin)=3342.507 temperature=1656.353 | | Etotal =3077.902 grad(E)=141.955 E(BOND)=1011.876 E(ANGL)=1241.992 | | E(DIHE)=0.000 E(IMPR)=388.827 E(VDW )=144.795 E(CDIH)=14.147 | | E(NOE )=259.389 E(PLAN)=16.877 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00002 0.00000 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.03522 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 29.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1550.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.816055 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.142998 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00002 0.00000 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00002 0.00000 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7802 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=6434.131 E(kin)=3342.507 temperature=1656.353 | | Etotal =3091.624 grad(E)=141.956 E(BOND)=1011.876 E(ANGL)=1241.992 | | E(DIHE)=0.000 E(IMPR)=388.827 E(VDW )=158.516 E(CDIH)=14.147 | | E(NOE )=259.389 E(PLAN)=16.877 | ------------------------------------------------------------------------------- NBONDS: found 7845 intra-atom interactions NBONDS: found 7841 intra-atom interactions NBONDS: found 7811 intra-atom interactions NBONDS: found 7797 intra-atom interactions NBONDS: found 7819 intra-atom interactions NBONDS: found 7823 intra-atom interactions NBONDS: found 7846 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=6208.319 E(kin)=3288.670 temperature=1629.674 | | Etotal =2919.649 grad(E)=134.668 E(BOND)=906.584 E(ANGL)=1252.042 | | E(DIHE)=0.000 E(IMPR)=362.973 E(VDW )=123.679 E(CDIH)=4.636 | | E(NOE )=253.215 E(PLAN)=16.520 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00002 0.00000 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.05140 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 30.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1500.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.813304 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.163380 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00002 0.00000 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00002 0.00000 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7844 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=6219.954 E(kin)=3288.670 temperature=1629.674 | | Etotal =2931.284 grad(E)=134.667 E(BOND)=906.584 E(ANGL)=1252.042 | | E(DIHE)=0.000 E(IMPR)=362.973 E(VDW )=135.314 E(CDIH)=4.636 | | E(NOE )=253.215 E(PLAN)=16.520 | ------------------------------------------------------------------------------- NBONDS: found 7826 intra-atom interactions NBONDS: found 7814 intra-atom interactions NBONDS: found 7802 intra-atom interactions NBONDS: found 7820 intra-atom interactions NBONDS: found 7828 intra-atom interactions NBONDS: found 7799 intra-atom interactions NBONDS: found 7797 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=5969.034 E(kin)=2987.529 temperature=1480.446 | | Etotal =2981.505 grad(E)=139.111 E(BOND)=879.337 E(ANGL)=1322.644 | | E(DIHE)=0.000 E(IMPR)=360.344 E(VDW )=138.536 E(CDIH)=6.131 | | E(NOE )=251.375 E(PLAN)=23.138 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00002 0.00000 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.986964 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 31.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1450.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.810563 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.186667 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00002 0.00000 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00002 0.00000 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7803 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=5981.790 E(kin)=2987.529 temperature=1480.446 | | Etotal =2994.261 grad(E)=139.112 E(BOND)=879.337 E(ANGL)=1322.644 | | E(DIHE)=0.000 E(IMPR)=360.344 E(VDW )=151.292 E(CDIH)=6.131 | | E(NOE )=251.375 E(PLAN)=23.138 | ------------------------------------------------------------------------------- NBONDS: found 7816 intra-atom interactions NBONDS: found 7797 intra-atom interactions NBONDS: found 7765 intra-atom interactions NBONDS: found 7785 intra-atom interactions NBONDS: found 7719 intra-atom interactions NBONDS: found 7666 intra-atom interactions NBONDS: found 7650 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=5813.242 E(kin)=2970.218 temperature=1471.868 | | Etotal =2843.024 grad(E)=138.442 E(BOND)=917.840 E(ANGL)=1203.656 | | E(DIHE)=0.000 E(IMPR)=357.396 E(VDW )=102.306 E(CDIH)=10.117 | | E(NOE )=235.558 E(PLAN)=16.151 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00002 0.00000 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01508 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 32.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1400.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.807831 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.213273 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00002 0.00000 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00002 0.00000 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals 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)=5822.326 E(kin)=2970.218 temperature=1471.868 | | Etotal =2852.108 grad(E)=138.441 E(BOND)=917.840 E(ANGL)=1203.656 | | E(DIHE)=0.000 E(IMPR)=357.396 E(VDW )=111.390 E(CDIH)=10.117 | | E(NOE )=235.558 E(PLAN)=16.151 | ------------------------------------------------------------------------------- NBONDS: found 7621 intra-atom interactions NBONDS: found 7612 intra-atom interactions NBONDS: found 7599 intra-atom interactions NBONDS: found 7576 intra-atom interactions NBONDS: found 7571 intra-atom interactions NBONDS: found 7553 intra-atom interactions NBONDS: found 7590 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=5614.400 E(kin)=2833.369 temperature=1404.053 | | Etotal =2781.031 grad(E)=135.409 E(BOND)=858.484 E(ANGL)=1212.994 | | E(DIHE)=0.000 E(IMPR)=307.153 E(VDW )=101.902 E(CDIH)=12.067 | | E(NOE )=261.779 E(PLAN)=26.650 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00002 0.00000 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00290 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 33.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1350.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.805108 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.243672 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00002 0.00000 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00002 0.00000 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7577 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=5622.871 E(kin)=2833.369 temperature=1404.053 | | Etotal =2789.502 grad(E)=135.419 E(BOND)=858.484 E(ANGL)=1212.994 | | E(DIHE)=0.000 E(IMPR)=307.153 E(VDW )=110.373 E(CDIH)=12.067 | | E(NOE )=261.779 E(PLAN)=26.650 | ------------------------------------------------------------------------------- NBONDS: found 7584 intra-atom interactions NBONDS: found 7550 intra-atom interactions NBONDS: found 7575 intra-atom interactions NBONDS: found 7569 intra-atom interactions NBONDS: found 7564 intra-atom interactions NBONDS: found 7610 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=5475.840 E(kin)=2748.329 temperature=1361.913 | | Etotal =2727.511 grad(E)=129.072 E(BOND)=875.529 E(ANGL)=1126.910 | | E(DIHE)=0.000 E(IMPR)=320.972 E(VDW )=96.697 E(CDIH)=8.426 | | E(NOE )=280.545 E(PLAN)=18.431 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00002 0.00000 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00882 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 34.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1300.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.802394 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.278404 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00002 0.00000 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00002 0.00000 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7616 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=5483.740 E(kin)=2748.329 temperature=1361.913 | | Etotal =2735.410 grad(E)=129.071 E(BOND)=875.529 E(ANGL)=1126.910 | | E(DIHE)=0.000 E(IMPR)=320.972 E(VDW )=104.597 E(CDIH)=8.426 | | E(NOE )=280.545 E(PLAN)=18.431 | ------------------------------------------------------------------------------- NBONDS: found 7602 intra-atom interactions NBONDS: found 7613 intra-atom interactions NBONDS: found 7619 intra-atom interactions NBONDS: found 7589 intra-atom interactions NBONDS: found 7549 intra-atom interactions NBONDS: found 7535 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=5295.484 E(kin)=2646.613 temperature=1311.508 | | Etotal =2648.871 grad(E)=128.948 E(BOND)=770.361 E(ANGL)=1117.156 | | E(DIHE)=0.000 E(IMPR)=329.282 E(VDW )=144.496 E(CDIH)=14.396 | | E(NOE )=250.418 E(PLAN)=22.762 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00002 0.00000 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00885 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 35.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1250.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.799689 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.318086 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00002 0.00000 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00002 0.00000 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7526 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=5308.507 E(kin)=2646.613 temperature=1311.508 | | Etotal =2661.894 grad(E)=128.957 E(BOND)=770.361 E(ANGL)=1117.156 | | E(DIHE)=0.000 E(IMPR)=329.282 E(VDW )=157.518 E(CDIH)=14.396 | | E(NOE )=250.418 E(PLAN)=22.762 | ------------------------------------------------------------------------------- NBONDS: found 7475 intra-atom interactions NBONDS: found 7479 intra-atom interactions NBONDS: found 7498 intra-atom interactions NBONDS: found 7504 intra-atom interactions NBONDS: found 7470 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=5154.917 E(kin)=2556.563 temperature=1266.884 | | Etotal =2598.354 grad(E)=125.903 E(BOND)=777.012 E(ANGL)=1177.454 | | E(DIHE)=0.000 E(IMPR)=296.021 E(VDW )=89.091 E(CDIH)=17.367 | | E(NOE )=225.960 E(PLAN)=15.449 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00002 0.00000 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01351 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 36.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1200.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.796994 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.363424 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00002 0.00000 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00002 0.00000 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7479 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=5162.065 E(kin)=2556.563 temperature=1266.884 | | Etotal =2605.502 grad(E)=125.904 E(BOND)=777.012 E(ANGL)=1177.454 | | E(DIHE)=0.000 E(IMPR)=296.021 E(VDW )=96.239 E(CDIH)=17.367 | | E(NOE )=225.960 E(PLAN)=15.449 | ------------------------------------------------------------------------------- NBONDS: found 7513 intra-atom interactions NBONDS: found 7484 intra-atom interactions NBONDS: found 7509 intra-atom interactions NBONDS: found 7528 intra-atom interactions NBONDS: found 7521 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=4871.954 E(kin)=2498.017 temperature=1237.872 | | Etotal =2373.938 grad(E)=119.557 E(BOND)=724.278 E(ANGL)=1028.790 | | E(DIHE)=0.000 E(IMPR)=290.122 E(VDW )=101.368 E(CDIH)=13.438 | | E(NOE )=193.390 E(PLAN)=22.551 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00002 0.00000 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.03156 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 37.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1150.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.794308 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.415225 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00002 0.00000 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00002 0.00000 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7520 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=4880.298 E(kin)=2498.017 temperature=1237.872 | | Etotal =2382.281 grad(E)=119.561 E(BOND)=724.278 E(ANGL)=1028.790 | | E(DIHE)=0.000 E(IMPR)=290.122 E(VDW )=109.711 E(CDIH)=13.438 | | E(NOE )=193.390 E(PLAN)=22.551 | ------------------------------------------------------------------------------- NBONDS: found 7497 intra-atom interactions NBONDS: found 7504 intra-atom interactions NBONDS: found 7470 intra-atom interactions NBONDS: found 7484 intra-atom interactions NBONDS: found 7433 intra-atom interactions NBONDS: found 7409 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=4609.517 E(kin)=2274.552 temperature=1127.136 | | Etotal =2334.965 grad(E)=121.925 E(BOND)=713.407 E(ANGL)=1025.483 | | E(DIHE)=0.000 E(IMPR)=275.241 E(VDW )=103.379 E(CDIH)=7.853 | | E(NOE )=187.799 E(PLAN)=21.802 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00002 0.00000 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.980118 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 38.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1100.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.791630 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.474408 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00002 0.00000 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00002 0.00000 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7376 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=4618.062 E(kin)=2274.552 temperature=1127.136 | | Etotal =2343.510 grad(E)=121.940 E(BOND)=713.407 E(ANGL)=1025.483 | | E(DIHE)=0.000 E(IMPR)=275.241 E(VDW )=111.924 E(CDIH)=7.853 | | E(NOE )=187.799 E(PLAN)=21.802 | ------------------------------------------------------------------------------- NBONDS: found 7352 intra-atom interactions NBONDS: found 7382 intra-atom interactions NBONDS: found 7385 intra-atom interactions NBONDS: found 7387 intra-atom interactions NBONDS: found 7399 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=4481.677 E(kin)=2329.395 temperature=1154.313 | | Etotal =2152.282 grad(E)=115.666 E(BOND)=641.830 E(ANGL)=919.006 | | E(DIHE)=0.000 E(IMPR)=273.063 E(VDW )=88.481 E(CDIH)=0.531 | | E(NOE )=204.191 E(PLAN)=25.180 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00002 0.00000 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.04938 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 39.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1050.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.788962 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.542028 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00002 0.00000 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00002 0.00000 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7401 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=4488.245 E(kin)=2329.395 temperature=1154.313 | | Etotal =2158.850 grad(E)=115.674 E(BOND)=641.830 E(ANGL)=919.006 | | E(DIHE)=0.000 E(IMPR)=273.063 E(VDW )=95.048 E(CDIH)=0.531 | | E(NOE )=204.191 E(PLAN)=25.180 | ------------------------------------------------------------------------------- NBONDS: found 7419 intra-atom interactions NBONDS: found 7434 intra-atom interactions NBONDS: found 7503 intra-atom interactions NBONDS: found 7409 intra-atom interactions NBONDS: found 7465 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=4300.102 E(kin)=2188.632 temperature=1084.559 | | Etotal =2111.470 grad(E)=119.762 E(BOND)=637.791 E(ANGL)=941.020 | | E(DIHE)=0.000 E(IMPR)=255.711 E(VDW )=116.739 E(CDIH)=0.005 | | E(NOE )=141.738 E(PLAN)=18.465 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00002 0.00000 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.03291 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 40.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1000.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.786303 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.619285 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00002 0.00000 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00002 0.00000 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7439 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=4309.044 E(kin)=2188.632 temperature=1084.559 | | Etotal =2120.412 grad(E)=119.767 E(BOND)=637.791 E(ANGL)=941.020 | | E(DIHE)=0.000 E(IMPR)=255.711 E(VDW )=125.681 E(CDIH)=0.005 | | E(NOE )=141.738 E(PLAN)=18.465 | ------------------------------------------------------------------------------- NBONDS: found 7434 intra-atom interactions NBONDS: found 7472 intra-atom interactions NBONDS: found 7390 intra-atom interactions NBONDS: found 7387 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=4155.811 E(kin)=2024.202 temperature=1003.077 | | Etotal =2131.609 grad(E)=115.233 E(BOND)=605.839 E(ANGL)=945.272 | | E(DIHE)=0.000 E(IMPR)=255.695 E(VDW )=136.761 E(CDIH)=23.062 | | E(NOE )=141.127 E(PLAN)=23.852 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00002 0.00000 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00308 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 41.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 950.000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.783652 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.707555 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00002 0.00000 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00002 0.00000 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7350 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=4166.953 E(kin)=2024.202 temperature=1003.077 | | Etotal =2142.751 grad(E)=115.242 E(BOND)=605.839 E(ANGL)=945.272 | | E(DIHE)=0.000 E(IMPR)=255.695 E(VDW )=147.904 E(CDIH)=23.062 | | E(NOE )=141.127 E(PLAN)=23.852 | ------------------------------------------------------------------------------- NBONDS: found 7325 intra-atom interactions NBONDS: found 7361 intra-atom interactions NBONDS: found 7380 intra-atom interactions NBONDS: found 7404 intra-atom interactions NBONDS: found 7396 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=4044.774 E(kin)=2008.590 temperature=995.341 | | Etotal =2036.184 grad(E)=111.202 E(BOND)=593.810 E(ANGL)=835.825 | | E(DIHE)=0.000 E(IMPR)=252.759 E(VDW )=125.928 E(CDIH)=26.185 | | E(NOE )=177.780 E(PLAN)=23.897 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00002 0.00000 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.04773 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 42.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 900.000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.781011 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.808405 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00002 0.00000 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00002 0.00000 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7397 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=4054.658 E(kin)=2008.590 temperature=995.341 | | Etotal =2046.069 grad(E)=111.202 E(BOND)=593.810 E(ANGL)=835.825 | | E(DIHE)=0.000 E(IMPR)=252.759 E(VDW )=135.813 E(CDIH)=26.185 | | E(NOE )=177.780 E(PLAN)=23.897 | ------------------------------------------------------------------------------- NBONDS: found 7372 intra-atom interactions NBONDS: found 7406 intra-atom interactions NBONDS: found 7411 intra-atom interactions NBONDS: found 7432 intra-atom interactions NBONDS: found 7402 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=3877.660 E(kin)=1771.591 temperature=877.898 | | Etotal =2106.069 grad(E)=114.879 E(BOND)=620.149 E(ANGL)=884.871 | | E(DIHE)=0.000 E(IMPR)=235.438 E(VDW )=180.602 E(CDIH)=4.397 | | E(NOE )=154.784 E(PLAN)=25.829 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00002 0.00000 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.975442 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 43.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 850.000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.778378 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.923631 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00002 0.00000 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00002 0.00000 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7410 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=3893.002 E(kin)=1771.591 temperature=877.898 | | Etotal =2121.410 grad(E)=114.881 E(BOND)=620.149 E(ANGL)=884.871 | | E(DIHE)=0.000 E(IMPR)=235.438 E(VDW )=195.943 E(CDIH)=4.397 | | E(NOE )=154.784 E(PLAN)=25.829 | ------------------------------------------------------------------------------- NBONDS: found 7341 intra-atom interactions NBONDS: found 7309 intra-atom interactions NBONDS: found 7227 intra-atom interactions NBONDS: found 7155 intra-atom interactions NBONDS: found 7170 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=3590.307 E(kin)=1711.083 temperature=847.913 | | Etotal =1879.224 grad(E)=107.229 E(BOND)=556.008 E(ANGL)=777.410 | | E(DIHE)=0.000 E(IMPR)=241.745 E(VDW )=100.999 E(CDIH)=19.734 | | E(NOE )=155.736 E(PLAN)=27.593 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00002 0.00000 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.997545 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 44.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 800.000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.775755 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 1.05528 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00002 0.00000 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00002 0.00000 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7150 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=3597.801 E(kin)=1711.083 temperature=847.913 | | Etotal =1886.719 grad(E)=107.223 E(BOND)=556.008 E(ANGL)=777.410 | | E(DIHE)=0.000 E(IMPR)=241.745 E(VDW )=108.493 E(CDIH)=19.734 | | E(NOE )=155.736 E(PLAN)=27.593 | ------------------------------------------------------------------------------- NBONDS: found 7144 intra-atom interactions NBONDS: found 7178 intra-atom interactions NBONDS: found 7232 intra-atom interactions NBONDS: found 7225 intra-atom interactions NBONDS: found 7263 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=3401.479 E(kin)=1604.606 temperature=795.150 | | Etotal =1796.873 grad(E)=105.286 E(BOND)=515.707 E(ANGL)=757.958 | | E(DIHE)=0.000 E(IMPR)=198.469 E(VDW )=125.699 E(CDIH)=15.259 | | E(NOE )=157.370 E(PLAN)=26.411 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00002 0.00000 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.993937 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 45.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 750.000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.773140 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 1.20569 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00002 0.00000 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00002 0.00000 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7259 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=3411.391 E(kin)=1604.606 temperature=795.150 | | Etotal =1806.785 grad(E)=105.291 E(BOND)=515.707 E(ANGL)=757.958 | | E(DIHE)=0.000 E(IMPR)=198.469 E(VDW )=135.611 E(CDIH)=15.259 | | E(NOE )=157.370 E(PLAN)=26.411 | ------------------------------------------------------------------------------- NBONDS: found 7249 intra-atom interactions NBONDS: found 7260 intra-atom interactions NBONDS: found 7218 intra-atom interactions NBONDS: found 7219 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=3202.600 E(kin)=1531.581 temperature=758.963 | | Etotal =1671.020 grad(E)=100.918 E(BOND)=494.879 E(ANGL)=704.157 | | E(DIHE)=0.000 E(IMPR)=194.767 E(VDW )=113.232 E(CDIH)=17.480 | | E(NOE )=125.957 E(PLAN)=20.547 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00002 0.00000 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01195 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 46.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 700.000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.770534 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 1.37755 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00002 0.00000 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00002 0.00000 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7215 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=3210.594 E(kin)=1531.581 temperature=758.963 | | Etotal =1679.013 grad(E)=100.919 E(BOND)=494.879 E(ANGL)=704.157 | | E(DIHE)=0.000 E(IMPR)=194.767 E(VDW )=121.226 E(CDIH)=17.480 | | E(NOE )=125.957 E(PLAN)=20.547 | ------------------------------------------------------------------------------- NBONDS: found 7201 intra-atom interactions NBONDS: found 7199 intra-atom interactions NBONDS: found 7181 intra-atom interactions NBONDS: found 7179 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=2981.534 E(kin)=1427.580 temperature=707.426 | | Etotal =1553.954 grad(E)=94.867 E(BOND)=458.492 E(ANGL)=682.233 | | E(DIHE)=0.000 E(IMPR)=165.651 E(VDW )=102.963 E(CDIH)=7.176 | | E(NOE )=116.024 E(PLAN)=21.414 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00002 0.00000 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01061 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 47.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 650.000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.767937 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 1.57389 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00002 0.00000 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00002 0.00000 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7194 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=2989.080 E(kin)=1427.580 temperature=707.426 | | Etotal =1561.500 grad(E)=94.867 E(BOND)=458.492 E(ANGL)=682.233 | | E(DIHE)=0.000 E(IMPR)=165.651 E(VDW )=110.509 E(CDIH)=7.176 | | E(NOE )=116.024 E(PLAN)=21.414 | ------------------------------------------------------------------------------- NBONDS: found 7191 intra-atom interactions NBONDS: found 7196 intra-atom interactions NBONDS: found 7215 intra-atom interactions NBONDS: found 7270 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=2813.506 E(kin)=1308.334 temperature=648.334 | | Etotal =1505.172 grad(E)=94.800 E(BOND)=423.375 E(ANGL)=659.021 | | E(DIHE)=0.000 E(IMPR)=176.570 E(VDW )=121.666 E(CDIH)=6.458 | | E(NOE )=100.525 E(PLAN)=17.558 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00002 0.00000 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.997437 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 48.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 600.000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.765348 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 1.79823 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00002 0.00000 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00002 0.00000 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7245 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=2822.618 E(kin)=1308.334 temperature=648.334 | | Etotal =1514.285 grad(E)=94.816 E(BOND)=423.375 E(ANGL)=659.021 | | E(DIHE)=0.000 E(IMPR)=176.570 E(VDW )=130.778 E(CDIH)=6.458 | | E(NOE )=100.525 E(PLAN)=17.558 | ------------------------------------------------------------------------------- NBONDS: found 7231 intra-atom interactions NBONDS: found 7207 intra-atom interactions NBONDS: found 7243 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=2644.408 E(kin)=1246.026 temperature=617.458 | | Etotal =1398.382 grad(E)=89.996 E(BOND)=388.795 E(ANGL)=580.849 | | E(DIHE)=0.000 E(IMPR)=153.895 E(VDW )=123.732 E(CDIH)=12.672 | | E(NOE )=114.476 E(PLAN)=23.964 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00002 0.00000 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.02910 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 49.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 550.000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.762769 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 2.05454 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00002 0.00000 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00002 0.00000 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7234 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=2653.745 E(kin)=1246.026 temperature=617.458 | | Etotal =1407.719 grad(E)=89.999 E(BOND)=388.795 E(ANGL)=580.849 | | E(DIHE)=0.000 E(IMPR)=153.895 E(VDW )=133.069 E(CDIH)=12.672 | | E(NOE )=114.476 E(PLAN)=23.964 | ------------------------------------------------------------------------------- NBONDS: found 7220 intra-atom interactions NBONDS: found 7198 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=2447.829 E(kin)=1132.408 temperature=561.156 | | Etotal =1315.420 grad(E)=84.710 E(BOND)=383.025 E(ANGL)=529.796 | | E(DIHE)=0.000 E(IMPR)=134.567 E(VDW )=119.466 E(CDIH)=6.164 | | E(NOE )=122.774 E(PLAN)=19.629 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00002 0.00000 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.02028 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 50.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 500.000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.760198 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 2.34738 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00002 0.00000 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00002 0.00000 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7203 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=2456.653 E(kin)=1132.408 temperature=561.156 | | Etotal =1324.245 grad(E)=84.706 E(BOND)=383.025 E(ANGL)=529.796 | | E(DIHE)=0.000 E(IMPR)=134.567 E(VDW )=128.290 E(CDIH)=6.164 | | E(NOE )=122.774 E(PLAN)=19.629 | ------------------------------------------------------------------------------- NBONDS: found 7206 intra-atom interactions NBONDS: found 7187 intra-atom interactions NBONDS: found 7204 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=2265.114 E(kin)=1007.114 temperature=499.067 | | Etotal =1258.000 grad(E)=84.709 E(BOND)=333.237 E(ANGL)=522.384 | | E(DIHE)=0.000 E(IMPR)=145.157 E(VDW )=138.143 E(CDIH)=4.548 | | E(NOE )=96.606 E(PLAN)=17.926 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00002 0.00000 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.998134 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 51.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 450.000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.757635 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 2.68196 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00002 0.00000 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00002 0.00000 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7211 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=2275.848 E(kin)=1007.114 temperature=499.067 | | Etotal =1268.734 grad(E)=84.719 E(BOND)=333.237 E(ANGL)=522.384 | | E(DIHE)=0.000 E(IMPR)=145.157 E(VDW )=148.877 E(CDIH)=4.548 | | E(NOE )=96.606 E(PLAN)=17.926 | ------------------------------------------------------------------------------- NBONDS: found 7130 intra-atom interactions NBONDS: found 7164 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=2089.088 E(kin)=926.690 temperature=459.214 | | Etotal =1162.398 grad(E)=78.846 E(BOND)=319.402 E(ANGL)=458.618 | | E(DIHE)=0.000 E(IMPR)=117.649 E(VDW )=140.035 E(CDIH)=5.542 | | E(NOE )=99.957 E(PLAN)=21.195 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00002 0.00000 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.02048 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 52.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 400.000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.755082 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 3.06423 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00002 0.00000 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00002 0.00000 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7176 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=2100.108 E(kin)=926.690 temperature=459.214 | | Etotal =1173.417 grad(E)=78.852 E(BOND)=319.402 E(ANGL)=458.618 | | E(DIHE)=0.000 E(IMPR)=117.649 E(VDW )=151.055 E(CDIH)=5.542 | | E(NOE )=99.957 E(PLAN)=21.195 | ------------------------------------------------------------------------------- NBONDS: found 7150 intra-atom interactions NBONDS: found 7191 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=1897.189 E(kin)=777.484 temperature=385.276 | | Etotal =1119.705 grad(E)=76.773 E(BOND)=317.005 E(ANGL)=439.055 | | E(DIHE)=0.000 E(IMPR)=111.566 E(VDW )=141.683 E(CDIH)=12.382 | | E(NOE )=85.253 E(PLAN)=12.762 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00002 0.00000 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.963190 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 53.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 350.000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.752537 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 3.50099 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00002 0.00000 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00002 0.00000 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7184 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1908.335 E(kin)=777.484 temperature=385.276 | | Etotal =1130.851 grad(E)=76.793 E(BOND)=317.005 E(ANGL)=439.055 | | E(DIHE)=0.000 E(IMPR)=111.566 E(VDW )=152.829 E(CDIH)=12.382 | | E(NOE )=85.253 E(PLAN)=12.762 | ------------------------------------------------------------------------------- NBONDS: found 7181 intra-atom interactions NBONDS: found 7198 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=1716.672 E(kin)=744.235 temperature=368.800 | | Etotal =972.437 grad(E)=70.697 E(BOND)=240.818 E(ANGL)=382.233 | | E(DIHE)=0.000 E(IMPR)=108.895 E(VDW )=144.497 E(CDIH)=3.271 | | E(NOE )=79.857 E(PLAN)=12.866 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00002 0.00000 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.05371 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 54.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 300.000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.750000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 4.00000 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00002 0.00000 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00002 0.00000 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7204 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1727.592 E(kin)=744.235 temperature=368.800 | | Etotal =983.357 grad(E)=70.711 E(BOND)=240.818 E(ANGL)=382.233 | | E(DIHE)=0.000 E(IMPR)=108.895 E(VDW )=155.417 E(CDIH)=3.271 | | E(NOE )=79.857 E(PLAN)=12.866 | ------------------------------------------------------------------------------- NBONDS: found 7155 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=1523.541 E(kin)=623.873 temperature=309.155 | | Etotal =899.668 grad(E)=66.926 E(BOND)=212.851 E(ANGL)=355.554 | | E(DIHE)=0.000 E(IMPR)=83.744 E(VDW )=139.880 E(CDIH)=9.220 | | E(NOE )=83.837 E(PLAN)=14.581 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00002 0.00000 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.03052 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> 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 =386.705 grad(E)=9.131 E(BOND)=13.233 E(ANGL)=124.111 | | E(DIHE)=0.000 E(IMPR)=24.490 E(VDW )=135.747 E(CDIH)=3.721 | | E(NOE )=71.032 E(PLAN)=14.371 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =351.564 grad(E)=5.317 E(BOND)=9.746 E(ANGL)=107.551 | | E(DIHE)=0.000 E(IMPR)=19.256 E(VDW )=134.351 E(CDIH)=3.710 | | E(NOE )=62.827 E(PLAN)=14.125 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0000 ----------------------- | Etotal =340.453 grad(E)=2.946 E(BOND)=8.388 E(ANGL)=104.914 | | E(DIHE)=0.000 E(IMPR)=17.031 E(VDW )=133.936 E(CDIH)=3.769 | | E(NOE )=58.860 E(PLAN)=13.554 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0001 ----------------------- | Etotal =332.168 grad(E)=4.038 E(BOND)=7.067 E(ANGL)=103.062 | | E(DIHE)=0.000 E(IMPR)=16.780 E(VDW )=131.810 E(CDIH)=3.885 | | E(NOE )=56.590 E(PLAN)=12.976 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0000 ----------------------- | Etotal =326.729 grad(E)=2.354 E(BOND)=7.203 E(ANGL)=100.419 | | E(DIHE)=0.000 E(IMPR)=16.436 E(VDW )=131.794 E(CDIH)=3.449 | | E(NOE )=54.976 E(PLAN)=12.452 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0001 ----------------------- | Etotal =322.484 grad(E)=2.567 E(BOND)=7.416 E(ANGL)=98.700 | | E(DIHE)=0.000 E(IMPR)=15.484 E(VDW )=132.039 E(CDIH)=2.952 | | E(NOE )=53.944 E(PLAN)=11.950 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0000 ----------------------- | Etotal =319.579 grad(E)=1.643 E(BOND)=7.233 E(ANGL)=98.041 | | E(DIHE)=0.000 E(IMPR)=15.458 E(VDW )=131.445 E(CDIH)=2.857 | | E(NOE )=53.011 E(PLAN)=11.534 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0001 ----------------------- | Etotal =317.263 grad(E)=1.237 E(BOND)=7.090 E(ANGL)=96.457 | | E(DIHE)=0.000 E(IMPR)=15.136 E(VDW )=130.939 E(CDIH)=2.746 | | E(NOE )=53.508 E(PLAN)=11.387 | ------------------------------------------------------------------------------- --------------- cycle= 225 ------ stepsize= 0.0000 ----------------------- | Etotal =315.501 grad(E)=1.273 E(BOND)=7.036 E(ANGL)=95.464 | | E(DIHE)=0.000 E(IMPR)=14.890 E(VDW )=131.045 E(CDIH)=2.706 | | E(NOE )=53.319 E(PLAN)=11.041 | ------------------------------------------------------------------------------- --------------- cycle= 250 ------ stepsize= 0.0001 ----------------------- | Etotal =313.710 grad(E)=0.984 E(BOND)=6.924 E(ANGL)=93.908 | | E(DIHE)=0.000 E(IMPR)=14.898 E(VDW )=131.179 E(CDIH)=2.870 | | E(NOE )=53.201 E(PLAN)=10.729 | ------------------------------------------------------------------------------- NBONDS: found 7213 intra-atom interactions --------------- cycle= 275 ------ stepsize= 0.0000 ----------------------- | Etotal =312.084 grad(E)=1.274 E(BOND)=6.818 E(ANGL)=93.525 | | E(DIHE)=0.000 E(IMPR)=15.062 E(VDW )=130.495 E(CDIH)=2.860 | | E(NOE )=52.777 E(PLAN)=10.546 | ------------------------------------------------------------------------------- --------------- cycle= 300 ------ stepsize= 0.0001 ----------------------- | Etotal =310.339 grad(E)=1.114 E(BOND)=6.773 E(ANGL)=92.495 | | E(DIHE)=0.000 E(IMPR)=15.166 E(VDW )=129.080 E(CDIH)=2.644 | | E(NOE )=53.708 E(PLAN)=10.472 | ------------------------------------------------------------------------------- --------------- cycle= 325 ------ stepsize= 0.0000 ----------------------- | Etotal =308.732 grad(E)=1.416 E(BOND)=6.781 E(ANGL)=91.374 | | E(DIHE)=0.000 E(IMPR)=15.105 E(VDW )=129.203 E(CDIH)=2.486 | | E(NOE )=53.228 E(PLAN)=10.555 | ------------------------------------------------------------------------------- --------------- cycle= 350 ------ stepsize= 0.0001 ----------------------- | Etotal =306.700 grad(E)=1.185 E(BOND)=6.537 E(ANGL)=89.494 | | E(DIHE)=0.000 E(IMPR)=15.453 E(VDW )=128.841 E(CDIH)=2.560 | | E(NOE )=53.411 E(PLAN)=10.403 | ------------------------------------------------------------------------------- --------------- cycle= 375 ------ stepsize= 0.0000 ----------------------- | Etotal =305.127 grad(E)=1.380 E(BOND)=6.574 E(ANGL)=88.788 | | E(DIHE)=0.000 E(IMPR)=15.159 E(VDW )=129.221 E(CDIH)=2.512 | | E(NOE )=52.592 E(PLAN)=10.279 | ------------------------------------------------------------------------------- --------------- cycle= 400 ------ stepsize= 0.0001 ----------------------- | Etotal =303.376 grad(E)=1.113 E(BOND)=6.601 E(ANGL)=87.601 | | E(DIHE)=0.000 E(IMPR)=14.764 E(VDW )=129.076 E(CDIH)=2.466 | | E(NOE )=52.831 E(PLAN)=10.037 | ------------------------------------------------------------------------------- NBONDS: found 7200 intra-atom interactions --------------- cycle= 425 ------ stepsize= 0.0000 ----------------------- | Etotal =301.748 grad(E)=1.460 E(BOND)=6.459 E(ANGL)=86.846 | | E(DIHE)=0.000 E(IMPR)=14.519 E(VDW )=128.628 E(CDIH)=2.206 | | E(NOE )=53.152 E(PLAN)=9.937 | ------------------------------------------------------------------------------- --------------- cycle= 450 ------ stepsize= 0.0001 ----------------------- | Etotal =300.085 grad(E)=1.854 E(BOND)=6.373 E(ANGL)=85.414 | | E(DIHE)=0.000 E(IMPR)=14.255 E(VDW )=127.919 E(CDIH)=2.141 | | E(NOE )=53.909 E(PLAN)=10.074 | ------------------------------------------------------------------------------- --------------- cycle= 475 ------ stepsize= 0.0000 ----------------------- | Etotal =298.660 grad(E)=1.268 E(BOND)=6.342 E(ANGL)=84.685 | | E(DIHE)=0.000 E(IMPR)=14.126 E(VDW )=127.520 E(CDIH)=1.870 | | E(NOE )=53.950 E(PLAN)=10.168 | ------------------------------------------------------------------------------- --------------- cycle= 500 ------ stepsize= 0.0001 ----------------------- | Etotal =297.343 grad(E)=0.923 E(BOND)=6.267 E(ANGL)=83.700 | | E(DIHE)=0.000 E(IMPR)=13.907 E(VDW )=127.769 E(CDIH)=1.852 | | E(NOE )=53.542 E(PLAN)=10.304 | ------------------------------------------------------------------------------- --------------- cycle= 525 ------ stepsize= 0.0000 ----------------------- | Etotal =296.313 grad(E)=1.018 E(BOND)=6.175 E(ANGL)=83.518 | | E(DIHE)=0.000 E(IMPR)=13.961 E(VDW )=127.865 E(CDIH)=1.726 | | E(NOE )=52.896 E(PLAN)=10.171 | ------------------------------------------------------------------------------- --------------- cycle= 550 ------ stepsize= 0.0001 ----------------------- | Etotal =295.475 grad(E)=0.651 E(BOND)=6.088 E(ANGL)=83.124 | | E(DIHE)=0.000 E(IMPR)=13.888 E(VDW )=127.890 E(CDIH)=1.809 | | E(NOE )=52.670 E(PLAN)=10.008 | ------------------------------------------------------------------------------- NBONDS: found 7207 intra-atom interactions --------------- cycle= 575 ------ stepsize= 0.0000 ----------------------- | Etotal =294.512 grad(E)=1.109 E(BOND)=6.011 E(ANGL)=82.619 | | E(DIHE)=0.000 E(IMPR)=13.827 E(VDW )=128.371 E(CDIH)=1.626 | | E(NOE )=52.127 E(PLAN)=9.932 | ------------------------------------------------------------------------------- --------------- cycle= 600 ------ stepsize= 0.0001 ----------------------- | Etotal =293.570 grad(E)=0.749 E(BOND)=6.140 E(ANGL)=81.925 | | E(DIHE)=0.000 E(IMPR)=13.724 E(VDW )=128.557 E(CDIH)=1.541 | | E(NOE )=51.797 E(PLAN)=9.887 | ------------------------------------------------------------------------------- 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 $RMS_BOND set to 0.194585E-02 (real) X-PLOR>evaluate ($v_bond=$violations) EVALUATE: symbol $V_BOND set to 0.000000E+00 (real) X-PLOR>print threshold=5 angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 0 RMS deviation= 0.635 X-PLOR>evaluate ($rms_angl=$result) EVALUATE: symbol $RMS_ANGL set to 0.635274 (real) X-PLOR>evaluate ($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 $V_DIHE set to 0.000000E+00 (real) X-PLOR>print threshold=5 impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 0 RMS deviation= 0.392 X-PLOR>evaluate ($rms_impr=$result) EVALUATE: symbol $RMS_IMPR set to 0.391619 (real) X-PLOR>evaluate ($v_impr=$violations) EVALUATE: symbol $V_IMPR set to 0.000000E+00 (real) X-PLOR>print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 100.000 AVERage=center POTEntial=square-well SQCOnstant= 1.000 SQEXponent= 2 SQOFfset= 0.000 ======================================== set-i-atoms A 11 ADE H8 set-j-atoms A 12 URI H6 R= 5.318 NOE= 4.00 (- 1.00/+ 1.00) Delta= -0.318 E(NOE)= 10.096 NOEPRI: RMS diff. = 0.024, #(violat.> 0.2)= 1 of 928 NOEs NOEPRI: RMS diff. class NIL = 0.024, #(viol.> 0.2)= 1 of 928 NOEs X-PLOR>evaluate ($rms_noe=$result) EVALUATE: symbol $RMS_NOE set to 0.236254E-01 (real) X-PLOR>evaluate ($v_noe=$violations) EVALUATE: symbol $V_NOE set to 1.00000 (real) X-PLOR>print threshold=5 cdih Total number of dihedral angle restraints= 203 overall scale = 800.0000 Number of dihedral angle restraints= 203 Number of violations greater than 5.000: 0 RMS deviation= 0.176 X-PLOR>evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.176487 (real) X-PLOR>evaluate ($v_cdih=$violations) EVALUATE: symbol $V_CDIH set to 0.000000E+00 (real) X-PLOR> X-PLOR>set echo=off message=off end Energy: bond 6.14007, angle 81.9247, dihedral 0, improper 13.7242, NOE 51.7972, c-dihedral 1.54088, planar 9.88652, VdW 128.557, total 293.57 RMSD: bond 1.945851E-03, angle 0.635274, dihedral 0, improper 0.391619, NOE 2.36254E-02, c-dihedral 0.176487 Violations: bond 0, angle 0, dihedral 0, improper 0, NOE 1, c-dihedral 0 Handedness -1, enantiomer discrimination 25525.8:6195.14 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= 473.2370 s X-PLOR: entry time at 18:41:50 17-Aug-96 X-PLOR: exit time at 18:53:54 17-Aug-96