X-PLOR: V3.840 user: on: Alpha/OSF at: 16-Aug-96 18:13:27 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=46164.0791931152 SET> end ! Use 'xplor -s' X-PLOR> X-PLOR>set echo=off message=off end ! Normal use REMARKS FILENAME="/sgi/people/dcs/ws/xplor/italy2.4x/rsf.inp" REMARKS DATE:27-Apr-96 13:37:21 created by user: XPLOR: current counts (number in parenthesis is maximum) NATOM= 677(MAXA= 96000) NBOND= 728(MAXB= 96000) NTHETA= 1299(MAXT= 144000) NGRP= 218(MAXGRP= 96000) NPHI= 0(MAXP= 180000) NIMPHI= 461(MAXIMP= 96000) NDON= 68(MAXPAD= 24000) NACC= 105(MAXPAD= 24000) NNB= 63(MAXNB= 18000) NOE: allocating space for 1000 restraints. XREFIN: allocating space for 300 assignments. X-PLOR> X-PLOR>vector do (fbeta=10) (all) ! Friction coeff. for MD heatbath, in 1/ps. SELRPN: 677 atoms have been selected out of 677 X-PLOR>vector do (mass=100) (all) ! Uniform heavy masses to speed MD. SELRPN: 677 atoms have been selected out of 677 X-PLOR> X-PLOR>noe ! Parameters for NOE effective energy term. NOE> ceiling=1000 NOE> averaging * cent NOE> potential * square NOE> sqconstant * 1 NOE> sqexponent * 2 NOE> scale * 100 ! Constant NOE scale throughout the protocol. NOE>end X-PLOR> X-PLOR>parameter ! Parameters for the repulsive energy term. PARRDR> nbonds NBDSET> repel=0.5 ! Initial value for repel--modified later. NBDSET> rexp=2 NBDSET> irexp=2 NBDSET> rcon=1 NBDSET> nbxmod=-2 ! Initial value for nbxmod--modified later. NBDSET> wmin=0.01 NBDSET> cutnb=4.5 NBDSET> ctonnb=2.99 NBDSET> ctofnb=3 NBDSET> tolerance=0.5 NBDSET> end PARRDR>end X-PLOR> X-PLOR>! Test for the correct enantiomer; if you want to bypass this test because X-PLOR>! the substructures were tested previously, simply remove the -1 from the X-PLOR>! next statement. X-PLOR> X-PLOR>for $image in (1 -1) loop imag FOR LOOP: symbol IMAGE set to 1.00000 (real) X-PLOR> X-PLOR> coordinates initialize end COOR: selected main coordinates initialized X-PLOR> coordinates @dg.pdb ! END in PDB file ASSFIL: file /csb/pbm/0/dcs/ws/xplor/italy2/dg.pdb opened. COOR>REMARK FILENAME="/csb/pbm/0/dcs/ws/xplor/italy2/dg.pdb" COOR>REMARK DATE:16-Aug-96 18:13:27 created by user: COOR>ATOM 1 P GUA 1 10.530 3.172 10.479 1.00 0.00 A COOR>ATOM 2 O1P GUA 1 13.528 5.873 7.438 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 = 2.4100 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.8012 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.1248 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.2865 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.3392 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.4941 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.7071 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.3220 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.9781 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.9275 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.6854 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.6603 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.0903 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.3887 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.0775 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.4398 R.m.s. diff. between fitted set and comp. set for selected atoms = 1.8732 R.m.s. diff. between fitted set and comp. set for selected atoms = 1.8381 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.7694 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.0581 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.6370 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 14959 intra-atom interactions NBONDS: found 15024 intra-atom interactions NBONDS: found 15182 intra-atom interactions NBONDS: found 15265 intra-atom interactions NBONDS: found 15464 intra-atom interactions NBONDS: found 15675 intra-atom interactions --------------- cycle= 10 ------ stepsize= 0.0002 ----------------------- | Etotal =110406.937 grad(E)=303.309 E(BOND)=10934.086 E(VDW )=10071.265 | | E(CDIH)=4657.830 E(NOE )=84188.159 E(PLAN)=555.597 | ------------------------------------------------------------------------------- NBONDS: found 15765 intra-atom interactions NBONDS: found 15831 intra-atom interactions NBONDS: found 15900 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0002 ----------------------- | Etotal =64778.525 grad(E)=192.171 E(BOND)=4827.958 E(VDW )=8565.691 | | E(CDIH)=3520.776 E(NOE )=47461.226 E(PLAN)=402.874 | ------------------------------------------------------------------------------- NBONDS: found 15943 intra-atom interactions NBONDS: found 15975 intra-atom interactions NBONDS: found 15971 intra-atom interactions --------------- cycle= 30 ------ stepsize= 0.0002 ----------------------- | Etotal =47428.732 grad(E)=163.017 E(BOND)=2878.651 E(VDW )=6690.172 | | E(CDIH)=3001.555 E(NOE )=34575.441 E(PLAN)=282.912 | ------------------------------------------------------------------------------- NBONDS: found 15928 intra-atom interactions --------------- cycle= 40 ------ stepsize= 0.0001 ----------------------- | Etotal =37277.688 grad(E)=92.639 E(BOND)=1512.061 E(VDW )=4521.550 | | E(CDIH)=2590.226 E(NOE )=28389.249 E(PLAN)=264.602 | ------------------------------------------------------------------------------- NBONDS: found 15799 intra-atom interactions NBONDS: found 15823 intra-atom interactions --------------- cycle= 50 ------ stepsize= 0.0000 ----------------------- | Etotal =31612.107 grad(E)=89.183 E(BOND)=1273.923 E(VDW )=3416.418 | | E(CDIH)=2315.808 E(NOE )=24323.166 E(PLAN)=282.791 | ------------------------------------------------------------------------------- NBONDS: found 15734 intra-atom interactions --------------- cycle= 60 ------ stepsize= 0.0000 ----------------------- | Etotal =27029.657 grad(E)=71.389 E(BOND)=1038.437 E(VDW )=2508.038 | | E(CDIH)=2088.500 E(NOE )=21097.796 E(PLAN)=296.886 | ------------------------------------------------------------------------------- NBONDS: found 15634 intra-atom interactions NBONDS: found 15529 intra-atom interactions --------------- cycle= 70 ------ stepsize= 0.0000 ----------------------- | Etotal =23462.184 grad(E)=54.313 E(BOND)=587.522 E(VDW )=1978.570 | | E(CDIH)=1941.886 E(NOE )=18698.721 E(PLAN)=255.485 | ------------------------------------------------------------------------------- NBONDS: found 15425 intra-atom interactions --------------- cycle= 80 ------ stepsize= 0.0000 ----------------------- | Etotal =22114.551 grad(E)=49.410 E(BOND)=605.963 E(VDW )=1809.119 | | E(CDIH)=1778.870 E(NOE )=17676.336 E(PLAN)=244.263 | ------------------------------------------------------------------------------- NBONDS: found 15392 intra-atom interactions --------------- cycle= 90 ------ stepsize= 0.0000 ----------------------- | Etotal =20707.771 grad(E)=44.357 E(BOND)=471.577 E(VDW )=1606.014 | | E(CDIH)=1805.646 E(NOE )=16579.378 E(PLAN)=245.156 | ------------------------------------------------------------------------------- NBONDS: found 15213 intra-atom interactions NBONDS: found 15391 intra-atom interactions NBONDS: found 15284 intra-atom interactions NBONDS: found 15362 intra-atom interactions --------------- cycle= 100 ------ stepsize= 0.0000 ----------------------- | Etotal =20064.862 grad(E)=57.895 E(BOND)=464.495 E(VDW )=1443.993 | | E(CDIH)=1930.523 E(NOE )=15980.843 E(PLAN)=245.009 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= 0.0000 ----------------------- | Etotal =19017.429 grad(E)=31.065 E(BOND)=375.739 E(VDW )=1273.777 | | E(CDIH)=1655.055 E(NOE )=15478.457 E(PLAN)=234.401 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= 0.0000 ----------------------- | Etotal =19009.160 grad(E)=31.308 E(BOND)=380.132 E(VDW )=1271.627 | | E(CDIH)=1652.384 E(NOE )=15470.840 E(PLAN)=234.177 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= 0.0000 ----------------------- | Etotal =19008.984 grad(E)=31.316 E(BOND)=380.245 E(VDW )=1271.579 | | E(CDIH)=1652.324 E(NOE )=15470.665 E(PLAN)=234.172 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= 0.0000 ----------------------- | Etotal =19214.906 grad(E)=53.881 E(BOND)=380.248 E(VDW )=1271.577 | | E(CDIH)=1858.249 E(NOE )=15470.661 E(PLAN)=234.172 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0000 ----------------------- | Etotal =19214.907 grad(E)=53.881 E(BOND)=380.248 E(VDW )=1271.577 | | E(CDIH)=1858.249 E(NOE )=15470.661 E(PLAN)=234.172 | ------------------------------------------------------------------------------- %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 15323 intra-atom interactions NBONDS: found 15235 intra-atom interactions --------------- cycle= 10 ------ stepsize= 0.0001 ----------------------- | Etotal =110377.191 grad(E)=337.252 E(BOND)=12319.380 E(ANGL)=70924.033 | | E(VDW )=2991.277 E(CDIH)=3322.447 E(NOE )=20424.429 E(PLAN)=395.626 | ------------------------------------------------------------------------------- NBONDS: found 15240 intra-atom interactions NBONDS: found 15268 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0001 ----------------------- | Etotal =75833.476 grad(E)=175.581 E(BOND)=4401.903 E(ANGL)=39563.086 | | E(VDW )=3301.321 E(CDIH)=3791.716 E(NOE )=24322.686 E(PLAN)=452.764 | ------------------------------------------------------------------------------- NBONDS: found 15232 intra-atom interactions NBONDS: found 15209 intra-atom interactions --------------- cycle= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =63956.274 grad(E)=141.522 E(BOND)=2553.269 E(ANGL)=28362.091 | | E(VDW )=3361.415 E(CDIH)=4032.477 E(NOE )=25137.870 E(PLAN)=509.152 | ------------------------------------------------------------------------------- NBONDS: found 15110 intra-atom interactions --------------- cycle= 40 ------ stepsize= 0.0001 ----------------------- | Etotal =58329.896 grad(E)=93.159 E(BOND)=2329.623 E(ANGL)=24154.828 | | E(VDW )=3295.593 E(CDIH)=3984.635 E(NOE )=24035.694 E(PLAN)=529.524 | ------------------------------------------------------------------------------- NBONDS: found 15043 intra-atom interactions NBONDS: found 14981 intra-atom interactions --------------- cycle= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =53388.389 grad(E)=90.846 E(BOND)=1964.856 E(ANGL)=19839.813 | | E(VDW )=3062.454 E(CDIH)=4024.815 E(NOE )=23941.845 E(PLAN)=554.607 | ------------------------------------------------------------------------------- NBONDS: found 14934 intra-atom interactions NBONDS: found 14861 intra-atom interactions NBONDS: found 14778 intra-atom interactions --------------- cycle= 60 ------ stepsize= 0.0001 ----------------------- | Etotal =48419.341 grad(E)=76.992 E(BOND)=1936.279 E(ANGL)=16470.169 | | E(VDW )=2557.652 E(CDIH)=4097.891 E(NOE )=22804.314 E(PLAN)=553.035 | ------------------------------------------------------------------------------- NBONDS: found 14714 intra-atom interactions --------------- cycle= 70 ------ stepsize= 0.0001 ----------------------- | Etotal =44941.820 grad(E)=61.893 E(BOND)=1700.816 E(ANGL)=14696.996 | | E(VDW )=2305.532 E(CDIH)=3997.723 E(NOE )=21703.438 E(PLAN)=537.315 | ------------------------------------------------------------------------------- NBONDS: found 14679 intra-atom interactions --------------- cycle= 80 ------ stepsize= 0.0001 ----------------------- | Etotal =43221.591 grad(E)=52.573 E(BOND)=1699.297 E(ANGL)=14056.598 | | E(VDW )=2181.554 E(CDIH)=3827.390 E(NOE )=20937.871 E(PLAN)=518.881 | ------------------------------------------------------------------------------- NBONDS: found 14566 intra-atom interactions NBONDS: found 14505 intra-atom interactions --------------- cycle= 90 ------ stepsize= 0.0001 ----------------------- | Etotal =41627.017 grad(E)=48.282 E(BOND)=1571.426 E(ANGL)=13327.882 | | E(VDW )=2062.986 E(CDIH)=3730.591 E(NOE )=20420.040 E(PLAN)=514.091 | ------------------------------------------------------------------------------- NBONDS: found 14438 intra-atom interactions --------------- cycle= 100 ------ stepsize= 0.0001 ----------------------- | Etotal =40127.630 grad(E)=39.114 E(BOND)=1376.997 E(ANGL)=12415.357 | | E(VDW )=1997.542 E(CDIH)=3653.617 E(NOE )=20154.591 E(PLAN)=529.525 | ------------------------------------------------------------------------------- NBONDS: found 14375 intra-atom interactions --------------- cycle= 110 ------ stepsize= 0.0001 ----------------------- | Etotal =39057.118 grad(E)=41.118 E(BOND)=1291.242 E(ANGL)=11852.968 | | E(VDW )=1921.480 E(CDIH)=3728.311 E(NOE )=19727.740 E(PLAN)=535.378 | ------------------------------------------------------------------------------- NBONDS: found 14284 intra-atom interactions --------------- cycle= 120 ------ stepsize= 0.0001 ----------------------- | Etotal =38163.645 grad(E)=42.458 E(BOND)=1292.413 E(ANGL)=11630.074 | | E(VDW )=1877.381 E(CDIH)=3672.612 E(NOE )=19163.311 E(PLAN)=527.853 | ------------------------------------------------------------------------------- NBONDS: found 14153 intra-atom interactions --------------- cycle= 130 ------ stepsize= 0.0001 ----------------------- | Etotal =37298.981 grad(E)=37.434 E(BOND)=1304.745 E(ANGL)=11420.481 | | E(VDW )=1873.924 E(CDIH)=3601.804 E(NOE )=18578.484 E(PLAN)=519.545 | ------------------------------------------------------------------------------- NBONDS: found 14019 intra-atom interactions --------------- cycle= 140 ------ stepsize= 0.0001 ----------------------- | Etotal =36467.599 grad(E)=35.929 E(BOND)=1282.157 E(ANGL)=11139.718 | | E(VDW )=1807.439 E(CDIH)=3612.112 E(NOE )=18101.030 E(PLAN)=525.144 | ------------------------------------------------------------------------------- NBONDS: found 13901 intra-atom interactions --------------- cycle= 150 ------ stepsize= 0.0001 ----------------------- | Etotal =35808.709 grad(E)=35.232 E(BOND)=1251.738 E(ANGL)=10984.302 | | E(VDW )=1671.558 E(CDIH)=3541.998 E(NOE )=17846.257 E(PLAN)=512.856 | ------------------------------------------------------------------------------- NBONDS: found 13772 intra-atom interactions --------------- cycle= 160 ------ stepsize= 0.0001 ----------------------- | Etotal =35303.577 grad(E)=28.570 E(BOND)=1162.294 E(ANGL)=10878.130 | | E(VDW )=1622.904 E(CDIH)=3471.842 E(NOE )=17668.001 E(PLAN)=500.408 | ------------------------------------------------------------------------------- NBONDS: found 13670 intra-atom interactions --------------- cycle= 170 ------ stepsize= 0.0001 ----------------------- | Etotal =34884.014 grad(E)=22.134 E(BOND)=1157.595 E(ANGL)=10775.844 | | E(VDW )=1609.663 E(CDIH)=3453.496 E(NOE )=17407.868 E(PLAN)=479.549 | ------------------------------------------------------------------------------- NBONDS: found 13507 intra-atom interactions --------------- cycle= 180 ------ stepsize= 0.0001 ----------------------- | Etotal =34177.412 grad(E)=33.387 E(BOND)=1168.680 E(ANGL)=10552.027 | | E(VDW )=1489.596 E(CDIH)=3452.208 E(NOE )=17050.436 E(PLAN)=464.466 | ------------------------------------------------------------------------------- NBONDS: found 13439 intra-atom interactions --------------- cycle= 190 ------ stepsize= 0.0001 ----------------------- | Etotal =33401.599 grad(E)=37.118 E(BOND)=1186.629 E(ANGL)=10161.735 | | E(VDW )=1373.275 E(CDIH)=3467.924 E(NOE )=16761.824 E(PLAN)=450.212 | ------------------------------------------------------------------------------- NBONDS: found 13329 intra-atom interactions --------------- cycle= 200 ------ stepsize= 0.0001 ----------------------- | Etotal =32706.494 grad(E)=33.152 E(BOND)=1106.231 E(ANGL)=9972.708 | | E(VDW )=1298.825 E(CDIH)=3471.248 E(NOE )=16421.191 E(PLAN)=436.292 | ------------------------------------------------------------------------------- NBONDS: found 13182 intra-atom interactions --------------- cycle= 210 ------ stepsize= 0.0001 ----------------------- | Etotal =32201.576 grad(E)=26.931 E(BOND)=1085.702 E(ANGL)=9835.279 | | E(VDW )=1269.898 E(CDIH)=3481.901 E(NOE )=16097.390 E(PLAN)=431.406 | ------------------------------------------------------------------------------- --------------- cycle= 220 ------ stepsize= 0.0001 ----------------------- | Etotal =31849.897 grad(E)=27.928 E(BOND)=1053.577 E(ANGL)=9647.805 | | E(VDW )=1263.412 E(CDIH)=3477.590 E(NOE )=15978.415 E(PLAN)=429.098 | ------------------------------------------------------------------------------- NBONDS: found 13078 intra-atom interactions --------------- cycle= 230 ------ stepsize= 0.0001 ----------------------- | Etotal =31464.809 grad(E)=22.688 E(BOND)=1017.019 E(ANGL)=9423.808 | | E(VDW )=1254.000 E(CDIH)=3467.743 E(NOE )=15871.516 E(PLAN)=430.723 | ------------------------------------------------------------------------------- NBONDS: found 13053 intra-atom interactions --------------- cycle= 240 ------ stepsize= 0.0001 ----------------------- | Etotal =31185.916 grad(E)=20.090 E(BOND)=995.205 E(ANGL)=9261.640 | | E(VDW )=1242.006 E(CDIH)=3460.753 E(NOE )=15795.633 E(PLAN)=430.678 | ------------------------------------------------------------------------------- NBONDS: found 13021 intra-atom interactions --------------- cycle= 250 ------ stepsize= 0.0001 ----------------------- | Etotal =30978.855 grad(E)=17.960 E(BOND)=947.160 E(ANGL)=9185.817 | | E(VDW )=1252.786 E(CDIH)=3455.782 E(NOE )=15712.736 E(PLAN)=424.575 | ------------------------------------------------------------------------------- --------------- cycle= 260 ------ stepsize= 0.0001 ----------------------- | Etotal =30813.002 grad(E)=13.513 E(BOND)=951.862 E(ANGL)=9120.922 | | E(VDW )=1242.508 E(CDIH)=3460.933 E(NOE )=15620.857 E(PLAN)=415.920 | ------------------------------------------------------------------------------- NBONDS: found 12952 intra-atom interactions --------------- cycle= 270 ------ stepsize= 0.0001 ----------------------- | Etotal =30600.007 grad(E)=22.661 E(BOND)=954.037 E(ANGL)=9146.601 | | E(VDW )=1192.887 E(CDIH)=3451.450 E(NOE )=15445.462 E(PLAN)=409.571 | ------------------------------------------------------------------------------- --------------- cycle= 280 ------ stepsize= 0.0001 ----------------------- | Etotal =30369.508 grad(E)=20.306 E(BOND)=935.611 E(ANGL)=9155.161 | | E(VDW )=1182.956 E(CDIH)=3435.209 E(NOE )=15256.875 E(PLAN)=403.697 | ------------------------------------------------------------------------------- NBONDS: found 12887 intra-atom interactions --------------- cycle= 290 ------ stepsize= 0.0001 ----------------------- | Etotal =30216.445 grad(E)=16.057 E(BOND)=909.376 E(ANGL)=9163.864 | | E(VDW )=1201.097 E(CDIH)=3417.014 E(NOE )=15130.976 E(PLAN)=394.118 | ------------------------------------------------------------------------------- NBONDS: found 12828 intra-atom interactions --------------- cycle= 300 ------ stepsize= 0.0001 ----------------------- | Etotal =30045.612 grad(E)=17.313 E(BOND)=888.804 E(ANGL)=9120.095 | | E(VDW )=1227.406 E(CDIH)=3398.911 E(NOE )=15024.475 E(PLAN)=385.922 | ------------------------------------------------------------------------------- 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= 14887201.5 ASSVEL: maxwell distribution CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 -0.00001 velocity [A/ps] : -0.14118 -0.12570 0.00810 ang. mom. [amu A/ps] : -26605.46353 6562.16818 286275.73316 kin. ener. [Kcal/mol] : 2.89615 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODIMP: improper type-based parameters retrieved NBONDS: generating intra-molecular exclusion list with mode=-2 MAKINB: mode -2 found 728 exclusions and 0 interactions(1-4) NBONDS: found 12823 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=39499.765 E(kin)=5864.171 temperature=2905.943 | | Etotal =33635.595 grad(E)=105.688 E(BOND)=88.880 E(ANGL)=912.009 | | E(DIHE)=0.000 E(IMPR)=12597.991 E(VDW )=1227.406 E(CDIH)=3398.911 | | E(NOE )=15024.475 E(PLAN)=385.922 | ------------------------------------------------------------------------------- NBONDS: found 12836 intra-atom interactions NBONDS: found 12841 intra-atom interactions NBONDS: found 12756 intra-atom interactions NBONDS: found 12751 intra-atom interactions NBONDS: found 12739 intra-atom interactions NBONDS: found 12729 intra-atom interactions NBONDS: found 12709 intra-atom interactions NBONDS: found 12672 intra-atom interactions NBONDS: found 12634 intra-atom interactions NBONDS: found 12589 intra-atom interactions NBONDS: found 12544 intra-atom interactions NBONDS: found 12524 intra-atom interactions NBONDS: found 12470 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=33666.360 E(kin)=7449.624 temperature=3691.601 | | Etotal =26216.736 grad(E)=72.704 E(BOND)=3019.720 E(ANGL)=5208.099 | | E(DIHE)=0.000 E(IMPR)=6189.508 E(VDW )=642.623 E(CDIH)=1953.782 | | E(NOE )=8889.513 E(PLAN)=313.491 | ------------------------------------------------------------------------------- NBONDS: found 12404 intra-atom interactions NBONDS: found 12338 intra-atom interactions NBONDS: found 12341 intra-atom interactions NBONDS: found 12257 intra-atom interactions NBONDS: found 12200 intra-atom interactions NBONDS: found 12151 intra-atom interactions NBONDS: found 12122 intra-atom interactions NBONDS: found 12042 intra-atom interactions NBONDS: found 11979 intra-atom interactions NBONDS: found 11947 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=30793.371 E(kin)=6354.713 temperature=3149.027 | | Etotal =24438.657 grad(E)=69.389 E(BOND)=2774.538 E(ANGL)=5135.699 | | E(DIHE)=0.000 E(IMPR)=5554.017 E(VDW )=590.550 E(CDIH)=1867.752 | | E(NOE )=8223.096 E(PLAN)=293.007 | ------------------------------------------------------------------------------- NBONDS: found 11918 intra-atom interactions NBONDS: found 11886 intra-atom interactions NBONDS: found 11833 intra-atom interactions NBONDS: found 11767 intra-atom interactions NBONDS: found 11742 intra-atom interactions NBONDS: found 11720 intra-atom interactions NBONDS: found 11708 intra-atom interactions NBONDS: found 11706 intra-atom interactions NBONDS: found 11717 intra-atom interactions NBONDS: found 11665 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=29359.534 E(kin)=6019.575 temperature=2982.952 | | Etotal =23339.959 grad(E)=68.336 E(BOND)=3410.941 E(ANGL)=4799.344 | | E(DIHE)=0.000 E(IMPR)=5102.970 E(VDW )=564.972 E(CDIH)=1658.075 | | E(NOE )=7484.316 E(PLAN)=319.342 | ------------------------------------------------------------------------------- NBONDS: found 11736 intra-atom interactions NBONDS: found 11777 intra-atom interactions NBONDS: found 11777 intra-atom interactions NBONDS: found 11752 intra-atom interactions NBONDS: found 11737 intra-atom interactions NBONDS: found 11717 intra-atom interactions NBONDS: found 11721 intra-atom interactions NBONDS: found 11702 intra-atom interactions NBONDS: found 11724 intra-atom interactions NBONDS: found 11704 intra-atom interactions NBONDS: found 11710 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=28708.617 E(kin)=6292.694 temperature=3118.294 | | Etotal =22415.923 grad(E)=67.931 E(BOND)=3318.441 E(ANGL)=4621.650 | | E(DIHE)=0.000 E(IMPR)=4620.826 E(VDW )=521.330 E(CDIH)=1585.251 | | E(NOE )=7460.202 E(PLAN)=288.223 | ------------------------------------------------------------------------------- NBONDS: found 11665 intra-atom interactions NBONDS: found 11671 intra-atom interactions NBONDS: found 11641 intra-atom interactions NBONDS: found 11605 intra-atom interactions NBONDS: found 11610 intra-atom interactions NBONDS: found 11573 intra-atom interactions NBONDS: found 11536 intra-atom interactions NBONDS: found 11492 intra-atom interactions NBONDS: found 11475 intra-atom interactions NBONDS: found 11482 intra-atom interactions NBONDS: found 11474 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=28114.956 E(kin)=6337.141 temperature=3140.320 | | Etotal =21777.815 grad(E)=66.579 E(BOND)=2838.509 E(ANGL)=4671.108 | | E(DIHE)=0.000 E(IMPR)=4911.678 E(VDW )=461.443 E(CDIH)=1319.402 | | E(NOE )=7484.113 E(PLAN)=91.562 | ------------------------------------------------------------------------------- NBONDS: found 11476 intra-atom interactions NBONDS: found 11492 intra-atom interactions NBONDS: found 11442 intra-atom interactions NBONDS: found 11396 intra-atom interactions NBONDS: found 11436 intra-atom interactions NBONDS: found 11415 intra-atom interactions NBONDS: found 11405 intra-atom interactions NBONDS: found 11387 intra-atom interactions NBONDS: found 11392 intra-atom interactions NBONDS: found 11382 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=27458.519 E(kin)=6175.680 temperature=3060.309 | | Etotal =21282.839 grad(E)=68.438 E(BOND)=3009.418 E(ANGL)=4198.331 | | E(DIHE)=0.000 E(IMPR)=5373.894 E(VDW )=365.047 E(CDIH)=1363.026 | | E(NOE )=6807.117 E(PLAN)=166.007 | ------------------------------------------------------------------------------- NBONDS: found 11445 intra-atom interactions NBONDS: found 11556 intra-atom interactions NBONDS: found 11623 intra-atom interactions NBONDS: found 11686 intra-atom interactions NBONDS: found 11738 intra-atom interactions NBONDS: found 11776 intra-atom interactions NBONDS: found 11807 intra-atom interactions NBONDS: found 11892 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=27059.934 E(kin)=6027.806 temperature=2987.031 | | Etotal =21032.128 grad(E)=67.140 E(BOND)=2800.697 E(ANGL)=4396.016 | | E(DIHE)=0.000 E(IMPR)=5464.438 E(VDW )=430.703 E(CDIH)=1348.074 | | E(NOE )=6468.602 E(PLAN)=123.599 | ------------------------------------------------------------------------------- NBONDS: found 11917 intra-atom interactions NBONDS: found 11942 intra-atom interactions NBONDS: found 11948 intra-atom interactions NBONDS: found 11958 intra-atom interactions NBONDS: found 11975 intra-atom interactions CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> constraints inter (all) (all) weights * 0.2 dihe 0.1 impr 0.1 vdw 20 end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep1 time=$high_timestep iasvel=current firstt=$init_t DYNAmics> tcoup=true tbath=$init_t nprint=100 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 NBONDS: generating intra-molecular exclusion list with mode=-2 MAKINB: mode -2 found 728 exclusions and 0 interactions(1-4) NBONDS: found 11991 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=39884.106 E(kin)=6395.078 temperature=3169.030 | | Etotal =33489.028 grad(E)=137.626 E(BOND)=5502.731 E(ANGL)=9023.310 | | E(DIHE)=0.000 E(IMPR)=10665.961 E(VDW )=457.627 E(CDIH)=1270.648 | | E(NOE )=6464.356 E(PLAN)=104.395 | ------------------------------------------------------------------------------- NBONDS: found 12019 intra-atom interactions NBONDS: found 12017 intra-atom interactions NBONDS: found 12042 intra-atom interactions NBONDS: found 12037 intra-atom interactions NBONDS: found 12035 intra-atom interactions NBONDS: found 12055 intra-atom interactions NBONDS: found 12061 intra-atom interactions NBONDS: found 12092 intra-atom interactions NBONDS: found 12106 intra-atom interactions NBONDS: found 12108 intra-atom interactions NBONDS: found 12082 intra-atom interactions NBONDS: found 12064 intra-atom interactions NBONDS: found 12050 intra-atom interactions NBONDS: found 12070 intra-atom interactions NBONDS: found 12071 intra-atom interactions NBONDS: found 12043 intra-atom interactions NBONDS: found 12045 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=36791.955 E(kin)=7172.639 temperature=3554.344 | | Etotal =29619.316 grad(E)=94.126 E(BOND)=3453.302 E(ANGL)=6430.696 | | E(DIHE)=0.000 E(IMPR)=9281.310 E(VDW )=718.751 E(CDIH)=1761.515 | | E(NOE )=7843.695 E(PLAN)=130.048 | ------------------------------------------------------------------------------- NBONDS: found 12020 intra-atom interactions NBONDS: found 11990 intra-atom interactions NBONDS: found 12020 intra-atom interactions NBONDS: found 12017 intra-atom interactions NBONDS: found 11973 intra-atom interactions NBONDS: found 11923 intra-atom interactions NBONDS: found 11898 intra-atom interactions NBONDS: found 11851 intra-atom interactions NBONDS: found 11846 intra-atom interactions NBONDS: found 11793 intra-atom interactions NBONDS: found 11731 intra-atom interactions NBONDS: found 11693 intra-atom interactions NBONDS: found 11663 intra-atom interactions NBONDS: found 11660 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=34737.764 E(kin)=6235.173 temperature=3089.790 | | Etotal =28502.591 grad(E)=90.695 E(BOND)=3083.014 E(ANGL)=6386.814 | | E(DIHE)=0.000 E(IMPR)=8554.643 E(VDW )=490.486 E(CDIH)=1894.755 | | E(NOE )=7951.442 E(PLAN)=141.438 | ------------------------------------------------------------------------------- NBONDS: found 11666 intra-atom interactions NBONDS: found 11673 intra-atom interactions NBONDS: found 11655 intra-atom interactions NBONDS: found 11640 intra-atom interactions NBONDS: found 11650 intra-atom interactions NBONDS: found 11617 intra-atom interactions NBONDS: found 11595 intra-atom interactions NBONDS: found 11579 intra-atom interactions NBONDS: found 11498 intra-atom interactions NBONDS: found 11507 intra-atom interactions NBONDS: found 11466 intra-atom interactions NBONDS: found 11466 intra-atom interactions NBONDS: found 11476 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=34072.808 E(kin)=6177.151 temperature=3061.038 | | Etotal =27895.657 grad(E)=91.566 E(BOND)=3055.184 E(ANGL)=6192.461 | | E(DIHE)=0.000 E(IMPR)=8274.968 E(VDW )=431.695 E(CDIH)=1871.094 | | E(NOE )=7925.590 E(PLAN)=144.664 | ------------------------------------------------------------------------------- NBONDS: found 11516 intra-atom interactions NBONDS: found 11530 intra-atom interactions NBONDS: found 11530 intra-atom interactions NBONDS: found 11537 intra-atom interactions NBONDS: found 11502 intra-atom interactions NBONDS: found 11494 intra-atom interactions NBONDS: found 11449 intra-atom interactions NBONDS: found 11459 intra-atom interactions NBONDS: found 11528 intra-atom interactions NBONDS: found 11549 intra-atom interactions NBONDS: found 11562 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=33761.737 E(kin)=5966.314 temperature=2956.559 | | Etotal =27795.423 grad(E)=92.665 E(BOND)=3136.460 E(ANGL)=6154.308 | | E(DIHE)=0.000 E(IMPR)=8305.401 E(VDW )=522.677 E(CDIH)=1797.335 | | E(NOE )=7753.752 E(PLAN)=125.489 | ------------------------------------------------------------------------------- NBONDS: found 11618 intra-atom interactions NBONDS: found 11589 intra-atom interactions NBONDS: found 11630 intra-atom interactions NBONDS: found 11598 intra-atom interactions NBONDS: found 11621 intra-atom interactions NBONDS: found 11655 intra-atom interactions NBONDS: found 11642 intra-atom interactions NBONDS: found 11698 intra-atom interactions NBONDS: found 11711 intra-atom interactions NBONDS: found 11720 intra-atom interactions NBONDS: found 11694 intra-atom interactions NBONDS: found 11700 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=33094.438 E(kin)=6574.497 temperature=3257.939 | | Etotal =26519.941 grad(E)=89.416 E(BOND)=2695.511 E(ANGL)=6419.489 | | E(DIHE)=0.000 E(IMPR)=7799.154 E(VDW )=403.710 E(CDIH)=1747.078 | | E(NOE )=7251.558 E(PLAN)=203.441 | ------------------------------------------------------------------------------- NBONDS: found 11710 intra-atom interactions NBONDS: found 11787 intra-atom interactions NBONDS: found 11798 intra-atom interactions NBONDS: found 11725 intra-atom interactions NBONDS: found 11755 intra-atom interactions NBONDS: found 11749 intra-atom interactions NBONDS: found 11751 intra-atom interactions NBONDS: found 11757 intra-atom interactions NBONDS: found 11758 intra-atom interactions NBONDS: found 11736 intra-atom interactions NBONDS: found 11698 intra-atom interactions NBONDS: found 11700 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=34443.386 E(kin)=7412.926 temperature=3673.416 | | Etotal =27030.460 grad(E)=90.675 E(BOND)=2975.509 E(ANGL)=6068.179 | | E(DIHE)=0.000 E(IMPR)=8398.058 E(VDW )=575.749 E(CDIH)=1660.321 | | E(NOE )=7175.055 E(PLAN)=177.590 | ------------------------------------------------------------------------------- NBONDS: found 11705 intra-atom interactions NBONDS: found 11709 intra-atom interactions NBONDS: found 11761 intra-atom interactions NBONDS: found 11783 intra-atom interactions NBONDS: found 11791 intra-atom interactions NBONDS: found 11767 intra-atom interactions NBONDS: found 11753 intra-atom interactions NBONDS: found 11754 intra-atom interactions NBONDS: found 11736 intra-atom interactions NBONDS: found 11731 intra-atom interactions NBONDS: found 11753 intra-atom interactions NBONDS: found 11749 intra-atom interactions NBONDS: found 11749 intra-atom interactions NBONDS: found 11714 intra-atom interactions NBONDS: found 11690 intra-atom interactions NBONDS: found 11663 intra-atom interactions NBONDS: found 11644 intra-atom interactions NBONDS: found 11655 intra-atom interactions NBONDS: found 11631 intra-atom interactions NBONDS: found 11641 intra-atom interactions NBONDS: found 11660 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=34492.259 E(kin)=7117.125 temperature=3526.834 | | Etotal =27375.135 grad(E)=100.025 E(BOND)=3576.057 E(ANGL)=6061.956 | | E(DIHE)=0.000 E(IMPR)=8278.173 E(VDW )=677.278 E(CDIH)=1766.796 | | E(NOE )=6769.255 E(PLAN)=245.619 | ------------------------------------------------------------------------------- NBONDS: found 11625 intra-atom interactions NBONDS: found 11620 intra-atom interactions NBONDS: found 11592 intra-atom interactions NBONDS: found 11599 intra-atom interactions NBONDS: found 11584 intra-atom interactions NBONDS: found 11599 intra-atom interactions NBONDS: found 11638 intra-atom interactions NBONDS: found 11631 intra-atom interactions CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> constraints inter (all) (all) weights * 0.2 dihe 0.2 impr 0.2 vdw 0.01 end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> parameter nbonds repel=0.9 end end X-PLOR> dynamics verlet DYNAmics> nstep=$nstep1 time=$high_timestep iasvel=current firstt=$init_t DYNAmics> tcoup=true tbath=$init_t nprint=100 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-2 MAKINB: mode -2 found 728 exclusions and 0 interactions(1-4) NBONDS: found 11637 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=40993.710 E(kin)=5930.923 temperature=2939.021 | | Etotal =35062.787 grad(E)=130.113 E(BOND)=2966.422 E(ANGL)=6160.700 | | E(DIHE)=0.000 E(IMPR)=16206.097 E(VDW )=342.191 E(CDIH)=1689.340 | | E(NOE )=7490.352 E(PLAN)=207.684 | ------------------------------------------------------------------------------- NBONDS: found 11653 intra-atom interactions NBONDS: found 11610 intra-atom interactions NBONDS: found 11616 intra-atom interactions NBONDS: found 11631 intra-atom interactions NBONDS: found 11684 intra-atom interactions NBONDS: found 11742 intra-atom interactions NBONDS: found 11856 intra-atom interactions NBONDS: found 11918 intra-atom interactions NBONDS: found 11968 intra-atom interactions NBONDS: found 12033 intra-atom interactions NBONDS: found 12087 intra-atom interactions NBONDS: found 12143 intra-atom interactions NBONDS: found 12224 intra-atom interactions NBONDS: found 12265 intra-atom interactions NBONDS: found 12330 intra-atom interactions NBONDS: found 12376 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=34673.183 E(kin)=8481.314 temperature=4202.847 | | Etotal =26191.869 grad(E)=103.756 E(BOND)=3630.867 E(ANGL)=8786.993 | | E(DIHE)=0.000 E(IMPR)=3258.118 E(VDW )=435.273 E(CDIH)=1807.155 | | E(NOE )=8086.312 E(PLAN)=187.150 | ------------------------------------------------------------------------------- NBONDS: found 12374 intra-atom interactions NBONDS: found 12416 intra-atom interactions NBONDS: found 12411 intra-atom interactions NBONDS: found 12446 intra-atom interactions NBONDS: found 12474 intra-atom interactions NBONDS: found 12464 intra-atom interactions NBONDS: found 12486 intra-atom interactions NBONDS: found 12572 intra-atom interactions NBONDS: found 12621 intra-atom interactions NBONDS: found 12718 intra-atom interactions NBONDS: found 12744 intra-atom interactions NBONDS: found 12744 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=29592.837 E(kin)=6966.586 temperature=3452.236 | | Etotal =22626.252 grad(E)=94.867 E(BOND)=3587.400 E(ANGL)=7389.778 | | E(DIHE)=0.000 E(IMPR)=1921.664 E(VDW )=478.720 E(CDIH)=1741.199 | | E(NOE )=7246.989 E(PLAN)=260.502 | ------------------------------------------------------------------------------- NBONDS: found 12812 intra-atom interactions NBONDS: found 12923 intra-atom interactions NBONDS: found 12935 intra-atom interactions NBONDS: found 12949 intra-atom interactions NBONDS: found 12996 intra-atom interactions NBONDS: found 12963 intra-atom interactions NBONDS: found 12992 intra-atom interactions NBONDS: found 12986 intra-atom interactions NBONDS: found 12995 intra-atom interactions NBONDS: found 12997 intra-atom interactions NBONDS: found 12992 intra-atom interactions NBONDS: found 12998 intra-atom interactions NBONDS: found 12999 intra-atom interactions NBONDS: found 13000 intra-atom interactions NBONDS: found 13003 intra-atom interactions NBONDS: found 13011 intra-atom interactions NBONDS: found 13027 intra-atom interactions NBONDS: found 12997 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=40952.418 E(kin)=13300.439 temperature=6590.926 | | Etotal =27651.979 grad(E)=150.053 E(BOND)=7384.911 E(ANGL)=6710.224 | | E(DIHE)=0.000 E(IMPR)=3353.855 E(VDW )=467.692 E(CDIH)=1737.089 | | E(NOE )=7781.548 E(PLAN)=216.660 | ------------------------------------------------------------------------------- NBONDS: found 12999 intra-atom interactions NBONDS: found 12984 intra-atom interactions NBONDS: found 12987 intra-atom interactions NBONDS: found 12998 intra-atom interactions NBONDS: found 13004 intra-atom interactions NBONDS: found 13015 intra-atom interactions NBONDS: found 13034 intra-atom interactions NBONDS: found 13044 intra-atom interactions NBONDS: found 13045 intra-atom interactions NBONDS: found 13060 intra-atom interactions NBONDS: found 13096 intra-atom interactions NBONDS: found 13074 intra-atom interactions NBONDS: found 13108 intra-atom interactions NBONDS: found 13137 intra-atom interactions NBONDS: found 13163 intra-atom interactions NBONDS: found 13165 intra-atom interactions NBONDS: found 13165 intra-atom interactions NBONDS: found 13186 intra-atom interactions NBONDS: found 13188 intra-atom interactions NBONDS: found 13228 intra-atom interactions NBONDS: found 13266 intra-atom interactions NBONDS: found 13280 intra-atom interactions NBONDS: found 13277 intra-atom interactions NBONDS: found 13282 intra-atom interactions NBONDS: found 13307 intra-atom interactions NBONDS: found 13314 intra-atom interactions NBONDS: found 13357 intra-atom interactions NBONDS: found 13374 intra-atom interactions NBONDS: found 13416 intra-atom interactions NBONDS: found 13454 intra-atom interactions NBONDS: found 13441 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=31962.496 E(kin)=8447.531 temperature=4186.106 | | Etotal =23514.965 grad(E)=120.125 E(BOND)=4436.123 E(ANGL)=7072.810 | | E(DIHE)=0.000 E(IMPR)=2277.904 E(VDW )=492.243 E(CDIH)=1289.432 | | E(NOE )=7695.432 E(PLAN)=251.021 | ------------------------------------------------------------------------------- NBONDS: found 13456 intra-atom interactions NBONDS: found 13494 intra-atom interactions NBONDS: found 13531 intra-atom interactions NBONDS: found 13535 intra-atom interactions NBONDS: found 13567 intra-atom interactions NBONDS: found 13557 intra-atom interactions NBONDS: found 13578 intra-atom interactions NBONDS: found 13572 intra-atom interactions NBONDS: found 13598 intra-atom interactions NBONDS: found 13607 intra-atom interactions NBONDS: found 13629 intra-atom interactions NBONDS: found 13643 intra-atom interactions NBONDS: found 13645 intra-atom interactions NBONDS: found 13658 intra-atom interactions NBONDS: found 13687 intra-atom interactions NBONDS: found 13679 intra-atom interactions NBONDS: found 13672 intra-atom interactions NBONDS: found 13678 intra-atom interactions NBONDS: found 13694 intra-atom interactions NBONDS: found 13719 intra-atom interactions NBONDS: found 13686 intra-atom interactions NBONDS: found 13666 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=27985.260 E(kin)=6599.209 temperature=3270.185 | | Etotal =21386.051 grad(E)=122.289 E(BOND)=3575.835 E(ANGL)=6147.932 | | E(DIHE)=0.000 E(IMPR)=2333.522 E(VDW )=494.192 E(CDIH)=1117.929 | | E(NOE )=7422.954 E(PLAN)=293.687 | ------------------------------------------------------------------------------- NBONDS: found 13680 intra-atom interactions NBONDS: found 13706 intra-atom interactions NBONDS: found 13673 intra-atom interactions NBONDS: found 13669 intra-atom interactions NBONDS: found 13647 intra-atom interactions NBONDS: found 13662 intra-atom interactions NBONDS: found 13684 intra-atom interactions NBONDS: found 13680 intra-atom interactions NBONDS: found 13702 intra-atom interactions NBONDS: found 13709 intra-atom interactions NBONDS: found 13708 intra-atom interactions NBONDS: found 13756 intra-atom interactions NBONDS: found 13735 intra-atom interactions NBONDS: found 13710 intra-atom interactions NBONDS: found 13691 intra-atom interactions NBONDS: found 13656 intra-atom interactions NBONDS: found 13645 intra-atom interactions NBONDS: found 13643 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=28432.716 E(kin)=6503.981 temperature=3222.996 | | Etotal =21928.735 grad(E)=147.194 E(BOND)=3316.452 E(ANGL)=5757.013 | | E(DIHE)=0.000 E(IMPR)=3207.980 E(VDW )=492.114 E(CDIH)=1469.759 | | E(NOE )=7466.569 E(PLAN)=218.846 | ------------------------------------------------------------------------------- NBONDS: found 13660 intra-atom interactions NBONDS: found 13648 intra-atom interactions NBONDS: found 13623 intra-atom interactions NBONDS: found 13623 intra-atom interactions NBONDS: found 13603 intra-atom interactions NBONDS: found 13644 intra-atom interactions NBONDS: found 13676 intra-atom interactions NBONDS: found 13672 intra-atom interactions NBONDS: found 13673 intra-atom interactions NBONDS: found 13670 intra-atom interactions NBONDS: found 13676 intra-atom interactions NBONDS: found 13655 intra-atom interactions NBONDS: found 13693 intra-atom interactions NBONDS: found 13726 intra-atom interactions NBONDS: found 13731 intra-atom interactions NBONDS: found 13731 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=27474.212 E(kin)=6435.858 temperature=3189.238 | | Etotal =21038.354 grad(E)=108.072 E(BOND)=3282.486 E(ANGL)=5865.494 | | E(DIHE)=0.000 E(IMPR)=2366.592 E(VDW )=500.309 E(CDIH)=1273.005 | | E(NOE )=7492.102 E(PLAN)=258.366 | ------------------------------------------------------------------------------- NBONDS: found 13726 intra-atom interactions NBONDS: found 13700 intra-atom interactions NBONDS: found 13691 intra-atom interactions NBONDS: found 13694 intra-atom interactions NBONDS: found 13746 intra-atom interactions NBONDS: found 13802 intra-atom interactions NBONDS: found 13808 intra-atom interactions NBONDS: found 13808 intra-atom interactions CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> constraints inter (all) (all) weights * 0.4 dihe 0.4 impr 0.4 vdw 0.003 end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> parameter nbonds nbxmod=-3 end end X-PLOR> dynamics verlet DYNAmics> nstep=$nstep2 time=$high_timestep iasvel=current firstt=$init_t DYNAmics> tcoup=true tbath=$init_t nprint=100 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 12514 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=38232.227 E(kin)=6265.002 temperature=3104.572 | | Etotal =31967.225 grad(E)=216.523 E(BOND)=6890.369 E(ANGL)=12163.344 | | E(DIHE)=0.000 E(IMPR)=3877.190 E(VDW )=95.340 E(CDIH)=1230.404 | | E(NOE )=7481.805 E(PLAN)=228.773 | ------------------------------------------------------------------------------- NBONDS: found 12508 intra-atom interactions NBONDS: found 12567 intra-atom interactions NBONDS: found 12617 intra-atom interactions NBONDS: found 12692 intra-atom interactions NBONDS: found 12750 intra-atom interactions NBONDS: found 12794 intra-atom interactions NBONDS: found 12850 intra-atom interactions NBONDS: found 12866 intra-atom interactions NBONDS: found 12895 intra-atom interactions NBONDS: found 12986 intra-atom interactions NBONDS: found 13016 intra-atom interactions NBONDS: found 13080 intra-atom interactions NBONDS: found 13137 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=32876.488 E(kin)=6969.318 temperature=3453.590 | | Etotal =25907.171 grad(E)=166.199 E(BOND)=3767.155 E(ANGL)=7884.647 | | E(DIHE)=0.000 E(IMPR)=2233.593 E(VDW )=103.199 E(CDIH)=1586.162 | | E(NOE )=10020.475 E(PLAN)=311.940 | ------------------------------------------------------------------------------- NBONDS: found 13148 intra-atom interactions NBONDS: found 13120 intra-atom interactions NBONDS: found 13131 intra-atom interactions NBONDS: found 13169 intra-atom interactions NBONDS: found 13211 intra-atom interactions NBONDS: found 13211 intra-atom interactions NBONDS: found 13231 intra-atom interactions NBONDS: found 13239 intra-atom interactions NBONDS: found 13287 intra-atom interactions NBONDS: found 13315 intra-atom interactions NBONDS: found 13317 intra-atom interactions NBONDS: found 13356 intra-atom interactions NBONDS: found 13318 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=31395.801 E(kin)=6115.479 temperature=3030.477 | | Etotal =25280.322 grad(E)=158.348 E(BOND)=3611.662 E(ANGL)=7627.730 | | E(DIHE)=0.000 E(IMPR)=2024.324 E(VDW )=105.763 E(CDIH)=1599.939 | | E(NOE )=10039.868 E(PLAN)=271.035 | ------------------------------------------------------------------------------- NBONDS: found 13349 intra-atom interactions NBONDS: found 13364 intra-atom interactions NBONDS: found 13385 intra-atom interactions NBONDS: found 13383 intra-atom interactions NBONDS: found 13371 intra-atom interactions NBONDS: found 13353 intra-atom interactions NBONDS: found 13367 intra-atom interactions NBONDS: found 13387 intra-atom interactions NBONDS: found 13405 intra-atom interactions NBONDS: found 13405 intra-atom interactions NBONDS: found 13377 intra-atom interactions NBONDS: found 13412 intra-atom interactions NBONDS: found 13455 intra-atom interactions NBONDS: found 13497 intra-atom interactions NBONDS: found 13529 intra-atom interactions NBONDS: found 13524 intra-atom interactions NBONDS: found 13555 intra-atom interactions NBONDS: found 13571 intra-atom interactions NBONDS: found 13628 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=31617.616 E(kin)=6125.652 temperature=3035.518 | | Etotal =25491.964 grad(E)=163.467 E(BOND)=3842.588 E(ANGL)=7558.193 | | E(DIHE)=0.000 E(IMPR)=1744.538 E(VDW )=109.245 E(CDIH)=1560.816 | | E(NOE )=10440.749 E(PLAN)=235.835 | ------------------------------------------------------------------------------- NBONDS: found 13689 intra-atom interactions NBONDS: found 13725 intra-atom interactions NBONDS: found 13746 intra-atom interactions NBONDS: found 13782 intra-atom interactions NBONDS: found 13820 intra-atom interactions NBONDS: found 13840 intra-atom interactions NBONDS: found 13890 intra-atom interactions NBONDS: found 13910 intra-atom interactions NBONDS: found 13926 intra-atom interactions NBONDS: found 13943 intra-atom interactions NBONDS: found 13892 intra-atom interactions NBONDS: found 13901 intra-atom interactions NBONDS: found 13900 intra-atom interactions NBONDS: found 13904 intra-atom interactions NBONDS: found 13867 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=31427.012 E(kin)=6314.263 temperature=3128.982 | | Etotal =25112.750 grad(E)=146.922 E(BOND)=3312.737 E(ANGL)=7493.991 | | E(DIHE)=0.000 E(IMPR)=2063.682 E(VDW )=116.603 E(CDIH)=1536.687 | | E(NOE )=10305.810 E(PLAN)=283.239 | ------------------------------------------------------------------------------- NBONDS: found 13874 intra-atom interactions NBONDS: found 13889 intra-atom interactions NBONDS: found 13898 intra-atom interactions NBONDS: found 13916 intra-atom interactions NBONDS: found 13924 intra-atom interactions NBONDS: found 13932 intra-atom interactions NBONDS: found 13929 intra-atom interactions NBONDS: found 13971 intra-atom interactions NBONDS: found 14022 intra-atom interactions NBONDS: found 14040 intra-atom interactions NBONDS: found 14048 intra-atom interactions NBONDS: found 14065 intra-atom interactions NBONDS: found 14125 intra-atom interactions NBONDS: found 14108 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=31039.589 E(kin)=5839.110 temperature=2893.524 | | Etotal =25200.479 grad(E)=149.157 E(BOND)=3323.136 E(ANGL)=8607.188 | | E(DIHE)=0.000 E(IMPR)=1748.974 E(VDW )=118.397 E(CDIH)=1749.054 | | E(NOE )=9312.228 E(PLAN)=341.502 | ------------------------------------------------------------------------------- NBONDS: found 14112 intra-atom interactions NBONDS: found 14093 intra-atom interactions NBONDS: found 14074 intra-atom interactions NBONDS: found 14055 intra-atom interactions NBONDS: found 14038 intra-atom interactions NBONDS: found 14059 intra-atom interactions NBONDS: found 14083 intra-atom interactions NBONDS: found 14123 intra-atom interactions NBONDS: found 14130 intra-atom interactions NBONDS: found 14141 intra-atom interactions NBONDS: found 14194 intra-atom interactions NBONDS: found 14180 intra-atom interactions NBONDS: found 14146 intra-atom interactions NBONDS: found 14183 intra-atom interactions NBONDS: found 14209 intra-atom interactions NBONDS: found 14230 intra-atom interactions NBONDS: found 14282 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=31154.437 E(kin)=6840.754 temperature=3389.881 | | Etotal =24313.684 grad(E)=133.998 E(BOND)=3119.198 E(ANGL)=7681.561 | | E(DIHE)=0.000 E(IMPR)=1834.484 E(VDW )=122.654 E(CDIH)=1610.854 | | E(NOE )=9650.129 E(PLAN)=294.803 | ------------------------------------------------------------------------------- NBONDS: found 14355 intra-atom interactions NBONDS: found 14412 intra-atom interactions NBONDS: found 14448 intra-atom interactions NBONDS: found 14450 intra-atom interactions NBONDS: found 14485 intra-atom interactions NBONDS: found 14509 intra-atom interactions NBONDS: found 14524 intra-atom interactions NBONDS: found 14580 intra-atom interactions NBONDS: found 14613 intra-atom interactions NBONDS: found 14615 intra-atom interactions NBONDS: found 14601 intra-atom interactions NBONDS: found 14624 intra-atom interactions NBONDS: found 14633 intra-atom interactions NBONDS: found 14622 intra-atom interactions NBONDS: found 14634 intra-atom interactions NBONDS: found 14675 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=31319.650 E(kin)=6373.329 temperature=3158.252 | | Etotal =24946.321 grad(E)=143.167 E(BOND)=3197.154 E(ANGL)=8270.463 | | E(DIHE)=0.000 E(IMPR)=1781.702 E(VDW )=132.663 E(CDIH)=1532.003 | | E(NOE )=9680.127 E(PLAN)=352.208 | ------------------------------------------------------------------------------- NBONDS: found 14730 intra-atom interactions NBONDS: found 14796 intra-atom interactions NBONDS: found 14837 intra-atom interactions NBONDS: found 14874 intra-atom interactions NBONDS: found 14931 intra-atom interactions NBONDS: found 14947 intra-atom interactions NBONDS: found 14953 intra-atom interactions NBONDS: found 14995 intra-atom interactions NBONDS: found 14982 intra-atom interactions NBONDS: found 14941 intra-atom interactions NBONDS: found 14977 intra-atom interactions NBONDS: found 14986 intra-atom interactions NBONDS: found 15005 intra-atom interactions NBONDS: found 15007 intra-atom interactions NBONDS: found 15022 intra-atom interactions NBONDS: found 15023 intra-atom interactions --------------- step= 800 at 1.60000 ps -------------------------------- | E(kin)+E(total)=31676.668 E(kin)=6371.234 temperature=3157.214 | | Etotal =25305.435 grad(E)=137.652 E(BOND)=3530.205 E(ANGL)=7815.073 | | E(DIHE)=0.000 E(IMPR)=2245.713 E(VDW )=142.203 E(CDIH)=1763.578 | | E(NOE )=9516.642 E(PLAN)=292.021 | ------------------------------------------------------------------------------- NBONDS: found 15053 intra-atom interactions NBONDS: found 15081 intra-atom interactions NBONDS: found 15101 intra-atom interactions NBONDS: found 15108 intra-atom interactions NBONDS: found 15118 intra-atom interactions NBONDS: found 15171 intra-atom interactions NBONDS: found 15202 intra-atom interactions NBONDS: found 15236 intra-atom interactions NBONDS: found 15296 intra-atom interactions NBONDS: found 15345 intra-atom interactions NBONDS: found 15339 intra-atom interactions NBONDS: found 15361 intra-atom interactions NBONDS: found 15361 intra-atom interactions NBONDS: found 15345 intra-atom interactions --------------- step= 900 at 1.80000 ps -------------------------------- | E(kin)+E(total)=31635.127 E(kin)=6823.602 temperature=3381.381 | | Etotal =24811.525 grad(E)=134.102 E(BOND)=3108.170 E(ANGL)=7441.595 | | E(DIHE)=0.000 E(IMPR)=1887.088 E(VDW )=145.344 E(CDIH)=1729.342 | | E(NOE )=10194.705 E(PLAN)=305.280 | ------------------------------------------------------------------------------- NBONDS: found 15303 intra-atom interactions NBONDS: found 15291 intra-atom interactions NBONDS: found 15250 intra-atom interactions NBONDS: found 15257 intra-atom interactions NBONDS: found 15239 intra-atom interactions NBONDS: found 15241 intra-atom interactions NBONDS: found 15227 intra-atom interactions NBONDS: found 15180 intra-atom interactions NBONDS: found 15177 intra-atom interactions NBONDS: found 15206 intra-atom interactions NBONDS: found 15147 intra-atom interactions NBONDS: found 15110 intra-atom interactions NBONDS: found 15145 intra-atom interactions NBONDS: found 15071 intra-atom interactions NBONDS: found 15069 intra-atom interactions --------------- step= 1000 at 2.00000 ps -------------------------------- | E(kin)+E(total)=31197.131 E(kin)=6333.396 temperature=3138.463 | | Etotal =24863.735 grad(E)=142.410 E(BOND)=3732.360 E(ANGL)=7533.339 | | E(DIHE)=0.000 E(IMPR)=1767.414 E(VDW )=141.515 E(CDIH)=1580.301 | | E(NOE )=9780.135 E(PLAN)=328.670 | ------------------------------------------------------------------------------- NBONDS: found 15071 intra-atom interactions NBONDS: found 15095 intra-atom interactions NBONDS: found 15126 intra-atom interactions NBONDS: found 15152 intra-atom interactions NBONDS: found 15169 intra-atom interactions NBONDS: found 15155 intra-atom interactions NBONDS: found 15144 intra-atom interactions NBONDS: found 15141 intra-atom interactions NBONDS: found 15195 intra-atom interactions NBONDS: found 15178 intra-atom interactions NBONDS: found 15207 intra-atom interactions NBONDS: found 15241 intra-atom interactions NBONDS: found 15258 intra-atom interactions NBONDS: found 15259 intra-atom interactions NBONDS: found 15252 intra-atom interactions NBONDS: found 15259 intra-atom interactions --------------- step= 1100 at 2.20000 ps -------------------------------- | E(kin)+E(total)=31685.087 E(kin)=6637.739 temperature=3289.278 | | Etotal =25047.347 grad(E)=145.153 E(BOND)=3142.667 E(ANGL)=7406.429 | | E(DIHE)=0.000 E(IMPR)=2126.965 E(VDW )=146.086 E(CDIH)=1638.590 | | E(NOE )=10252.830 E(PLAN)=333.780 | ------------------------------------------------------------------------------- NBONDS: found 15246 intra-atom interactions NBONDS: found 15249 intra-atom interactions NBONDS: found 15230 intra-atom interactions NBONDS: found 15218 intra-atom interactions NBONDS: found 15180 intra-atom interactions NBONDS: found 15172 intra-atom interactions NBONDS: found 15173 intra-atom interactions NBONDS: found 15219 intra-atom interactions NBONDS: found 15190 intra-atom interactions NBONDS: found 15150 intra-atom interactions NBONDS: found 15133 intra-atom interactions NBONDS: found 15163 intra-atom interactions NBONDS: found 15151 intra-atom interactions NBONDS: found 15169 intra-atom interactions NBONDS: found 15192 intra-atom interactions NBONDS: found 15205 intra-atom interactions NBONDS: found 15192 intra-atom interactions NBONDS: found 15194 intra-atom interactions --------------- step= 1200 at 2.40000 ps -------------------------------- | E(kin)+E(total)=32252.159 E(kin)=6674.689 temperature=3307.588 | | Etotal =25577.470 grad(E)=154.463 E(BOND)=3633.124 E(ANGL)=7616.965 | | E(DIHE)=0.000 E(IMPR)=2005.526 E(VDW )=141.120 E(CDIH)=1748.985 | | E(NOE )=10111.121 E(PLAN)=320.629 | ------------------------------------------------------------------------------- NBONDS: found 15229 intra-atom interactions NBONDS: found 15254 intra-atom interactions NBONDS: found 15245 intra-atom interactions NBONDS: found 15218 intra-atom interactions NBONDS: found 15189 intra-atom interactions NBONDS: found 15189 intra-atom interactions NBONDS: found 15170 intra-atom interactions NBONDS: found 15109 intra-atom interactions NBONDS: found 15095 intra-atom interactions NBONDS: found 15075 intra-atom interactions NBONDS: found 15073 intra-atom interactions NBONDS: found 15062 intra-atom interactions NBONDS: found 15041 intra-atom interactions NBONDS: found 15038 intra-atom interactions NBONDS: found 15093 intra-atom interactions NBONDS: found 15121 intra-atom interactions NBONDS: found 15152 intra-atom interactions --------------- step= 1300 at 2.60000 ps -------------------------------- | E(kin)+E(total)=31100.199 E(kin)=6388.485 temperature=3165.762 | | Etotal =24711.714 grad(E)=143.284 E(BOND)=2986.352 E(ANGL)=7260.365 | | E(DIHE)=0.000 E(IMPR)=2178.826 E(VDW )=140.814 E(CDIH)=1727.644 | | E(NOE )=10079.626 E(PLAN)=338.087 | ------------------------------------------------------------------------------- NBONDS: found 15172 intra-atom interactions NBONDS: found 15198 intra-atom interactions NBONDS: found 15202 intra-atom interactions NBONDS: found 15187 intra-atom interactions NBONDS: found 15207 intra-atom interactions NBONDS: found 15160 intra-atom interactions NBONDS: found 15142 intra-atom interactions NBONDS: found 15152 intra-atom interactions NBONDS: found 15170 intra-atom interactions NBONDS: found 15130 intra-atom interactions NBONDS: found 15139 intra-atom interactions NBONDS: found 15150 intra-atom interactions NBONDS: found 15112 intra-atom interactions NBONDS: found 15080 intra-atom interactions NBONDS: found 15059 intra-atom interactions --------------- step= 1400 at 2.80000 ps -------------------------------- | E(kin)+E(total)=31235.111 E(kin)=6530.233 temperature=3236.005 | | Etotal =24704.877 grad(E)=134.776 E(BOND)=3424.670 E(ANGL)=8025.498 | | E(DIHE)=0.000 E(IMPR)=1737.381 E(VDW )=139.451 E(CDIH)=1696.474 | | E(NOE )=9409.081 E(PLAN)=272.321 | ------------------------------------------------------------------------------- NBONDS: found 15050 intra-atom interactions NBONDS: found 14994 intra-atom interactions NBONDS: found 14980 intra-atom interactions NBONDS: found 14968 intra-atom interactions NBONDS: found 14904 intra-atom interactions NBONDS: found 14910 intra-atom interactions NBONDS: found 14886 intra-atom interactions NBONDS: found 14837 intra-atom interactions NBONDS: found 14812 intra-atom interactions NBONDS: found 14803 intra-atom interactions NBONDS: found 14801 intra-atom interactions NBONDS: found 14724 intra-atom interactions NBONDS: found 14687 intra-atom interactions NBONDS: found 14725 intra-atom interactions NBONDS: found 14696 intra-atom interactions NBONDS: found 14698 intra-atom interactions NBONDS: found 14678 intra-atom interactions --------------- step= 1500 at 3.00000 ps -------------------------------- | E(kin)+E(total)=30980.627 E(kin)=6121.598 temperature=3033.509 | | Etotal =24859.029 grad(E)=137.712 E(BOND)=3513.736 E(ANGL)=7450.520 | | E(DIHE)=0.000 E(IMPR)=1934.867 E(VDW )=130.416 E(CDIH)=1809.146 | | E(NOE )=9777.999 E(PLAN)=242.345 | ------------------------------------------------------------------------------- NBONDS: found 14668 intra-atom interactions NBONDS: found 14594 intra-atom interactions NBONDS: found 14550 intra-atom interactions NBONDS: found 14499 intra-atom interactions NBONDS: found 14426 intra-atom interactions NBONDS: found 14412 intra-atom interactions NBONDS: found 14374 intra-atom interactions NBONDS: found 14338 intra-atom interactions NBONDS: found 14344 intra-atom interactions NBONDS: found 14320 intra-atom interactions NBONDS: found 14316 intra-atom interactions NBONDS: found 14315 intra-atom interactions NBONDS: found 14307 intra-atom interactions NBONDS: found 14284 intra-atom interactions NBONDS: found 14271 intra-atom interactions NBONDS: found 14253 intra-atom interactions NBONDS: found 14262 intra-atom interactions --------------- step= 1600 at 3.20000 ps -------------------------------- | E(kin)+E(total)=32030.796 E(kin)=6870.464 temperature=3404.604 | | Etotal =25160.332 grad(E)=152.619 E(BOND)=3639.502 E(ANGL)=8048.004 | | E(DIHE)=0.000 E(IMPR)=1681.497 E(VDW )=118.035 E(CDIH)=1574.894 | | E(NOE )=9812.898 E(PLAN)=285.502 | ------------------------------------------------------------------------------- NBONDS: found 14270 intra-atom interactions NBONDS: found 14271 intra-atom interactions NBONDS: found 14261 intra-atom interactions NBONDS: found 14231 intra-atom interactions NBONDS: found 14204 intra-atom interactions NBONDS: found 14161 intra-atom interactions NBONDS: found 14150 intra-atom interactions NBONDS: found 14131 intra-atom interactions NBONDS: found 14127 intra-atom interactions NBONDS: found 14077 intra-atom interactions NBONDS: found 14047 intra-atom interactions NBONDS: found 14032 intra-atom interactions NBONDS: found 14028 intra-atom interactions NBONDS: found 14024 intra-atom interactions NBONDS: found 14026 intra-atom interactions NBONDS: found 14034 intra-atom interactions --------------- step= 1700 at 3.40000 ps -------------------------------- | E(kin)+E(total)=31113.797 E(kin)=6339.955 temperature=3141.714 | | Etotal =24773.843 grad(E)=146.195 E(BOND)=3334.713 E(ANGL)=8043.275 | | E(DIHE)=0.000 E(IMPR)=1896.060 E(VDW )=115.068 E(CDIH)=1378.817 | | E(NOE )=9756.947 E(PLAN)=248.961 | ------------------------------------------------------------------------------- NBONDS: found 14062 intra-atom interactions NBONDS: found 14027 intra-atom interactions NBONDS: found 14025 intra-atom interactions NBONDS: found 14060 intra-atom interactions NBONDS: found 14040 intra-atom interactions NBONDS: found 14049 intra-atom interactions NBONDS: found 14059 intra-atom interactions NBONDS: found 14042 intra-atom interactions NBONDS: found 14043 intra-atom interactions NBONDS: found 14047 intra-atom interactions NBONDS: found 14014 intra-atom interactions NBONDS: found 14001 intra-atom interactions NBONDS: found 14000 intra-atom interactions NBONDS: found 13969 intra-atom interactions NBONDS: found 13954 intra-atom interactions NBONDS: found 13912 intra-atom interactions NBONDS: found 13920 intra-atom interactions --------------- step= 1800 at 3.60000 ps -------------------------------- | E(kin)+E(total)=30800.141 E(kin)=6039.128 temperature=2992.642 | | Etotal =24761.013 grad(E)=152.951 E(BOND)=3617.144 E(ANGL)=7701.255 | | E(DIHE)=0.000 E(IMPR)=1839.096 E(VDW )=113.933 E(CDIH)=1703.001 | | E(NOE )=9490.163 E(PLAN)=296.422 | ------------------------------------------------------------------------------- NBONDS: found 13891 intra-atom interactions NBONDS: found 13915 intra-atom interactions NBONDS: found 13931 intra-atom interactions NBONDS: found 13885 intra-atom interactions NBONDS: found 13875 intra-atom interactions NBONDS: found 13894 intra-atom interactions NBONDS: found 13888 intra-atom interactions NBONDS: found 13890 intra-atom interactions NBONDS: found 13888 intra-atom interactions NBONDS: found 13926 intra-atom interactions NBONDS: found 13923 intra-atom interactions NBONDS: found 13925 intra-atom interactions NBONDS: found 13944 intra-atom interactions NBONDS: found 13932 intra-atom interactions NBONDS: found 13886 intra-atom interactions NBONDS: found 13886 intra-atom interactions NBONDS: found 13891 intra-atom interactions NBONDS: found 13889 intra-atom interactions NBONDS: found 13868 intra-atom interactions NBONDS: found 13867 intra-atom interactions NBONDS: found 13868 intra-atom interactions NBONDS: found 13867 intra-atom interactions NBONDS: found 13854 intra-atom interactions NBONDS: found 13864 intra-atom interactions --------------- step= 1900 at 3.80000 ps -------------------------------- | E(kin)+E(total)=44285.459 E(kin)=11566.131 temperature=5731.504 | | Etotal =32719.327 grad(E)=221.036 E(BOND)=5365.524 E(ANGL)=8014.805 | | E(DIHE)=0.000 E(IMPR)=7024.153 E(VDW )=113.017 E(CDIH)=1609.399 | | E(NOE )=10305.635 E(PLAN)=286.795 | ------------------------------------------------------------------------------- NBONDS: found 13842 intra-atom interactions NBONDS: found 13820 intra-atom interactions NBONDS: found 13812 intra-atom interactions NBONDS: found 13785 intra-atom interactions NBONDS: found 13788 intra-atom interactions NBONDS: found 13753 intra-atom interactions NBONDS: found 13723 intra-atom interactions NBONDS: found 13706 intra-atom interactions NBONDS: found 13734 intra-atom interactions NBONDS: found 13757 intra-atom interactions NBONDS: found 13739 intra-atom interactions NBONDS: found 13750 intra-atom interactions NBONDS: found 13759 intra-atom interactions NBONDS: found 13760 intra-atom interactions NBONDS: found 13753 intra-atom interactions NBONDS: found 13769 intra-atom interactions NBONDS: found 13782 intra-atom interactions NBONDS: found 13801 intra-atom interactions NBONDS: found 13853 intra-atom interactions NBONDS: found 13896 intra-atom interactions NBONDS: found 13914 intra-atom interactions NBONDS: found 13923 intra-atom interactions NBONDS: found 13935 intra-atom interactions NBONDS: found 13916 intra-atom interactions NBONDS: found 13916 intra-atom interactions NBONDS: found 13928 intra-atom interactions NBONDS: found 13931 intra-atom interactions NBONDS: found 13953 intra-atom interactions NBONDS: found 13957 intra-atom interactions NBONDS: found 13963 intra-atom interactions NBONDS: found 13975 intra-atom interactions NBONDS: found 13993 intra-atom interactions NBONDS: found 13997 intra-atom interactions NBONDS: found 13996 intra-atom interactions NBONDS: found 13983 intra-atom interactions NBONDS: found 13969 intra-atom interactions --------------- step= 2000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=46697.960 E(kin)=14337.629 temperature=7104.897 | | Etotal =32360.331 grad(E)=191.468 E(BOND)=5246.808 E(ANGL)=8341.894 | | E(DIHE)=0.000 E(IMPR)=3717.324 E(VDW )=116.709 E(CDIH)=1600.387 | | E(NOE )=12974.534 E(PLAN)=362.675 | ------------------------------------------------------------------------------- NBONDS: found 13951 intra-atom interactions NBONDS: found 13960 intra-atom interactions NBONDS: found 14003 intra-atom interactions NBONDS: found 14038 intra-atom interactions NBONDS: found 14060 intra-atom interactions NBONDS: found 14091 intra-atom interactions NBONDS: found 14107 intra-atom interactions NBONDS: found 14132 intra-atom interactions NBONDS: found 14150 intra-atom interactions NBONDS: found 14140 intra-atom interactions NBONDS: found 14105 intra-atom interactions NBONDS: found 14102 intra-atom interactions NBONDS: found 14082 intra-atom interactions NBONDS: found 14105 intra-atom interactions NBONDS: found 14116 intra-atom interactions NBONDS: found 14103 intra-atom interactions NBONDS: found 14077 intra-atom interactions NBONDS: found 14067 intra-atom interactions NBONDS: found 14067 intra-atom interactions NBONDS: found 14048 intra-atom interactions NBONDS: found 14034 intra-atom interactions NBONDS: found 14046 intra-atom interactions NBONDS: found 14039 intra-atom interactions NBONDS: found 14049 intra-atom interactions NBONDS: found 14057 intra-atom interactions NBONDS: found 14040 intra-atom interactions NBONDS: found 14027 intra-atom interactions NBONDS: found 14007 intra-atom interactions NBONDS: found 13994 intra-atom interactions NBONDS: found 13959 intra-atom interactions NBONDS: found 13917 intra-atom interactions NBONDS: found 13917 intra-atom interactions NBONDS: found 13905 intra-atom interactions NBONDS: found 13909 intra-atom interactions --------------- step= 2100 at 4.20000 ps -------------------------------- | E(kin)+E(total)=40530.239 E(kin)=9265.802 temperature=4591.594 | | Etotal =31264.437 grad(E)=271.710 E(BOND)=6079.403 E(ANGL)=9298.361 | | E(DIHE)=0.000 E(IMPR)=4172.965 E(VDW )=115.419 E(CDIH)=1553.807 | | E(NOE )=9766.105 E(PLAN)=278.378 | ------------------------------------------------------------------------------- NBONDS: found 13900 intra-atom interactions NBONDS: found 13858 intra-atom interactions NBONDS: found 13869 intra-atom interactions NBONDS: found 13868 intra-atom interactions NBONDS: found 13881 intra-atom interactions NBONDS: found 13897 intra-atom interactions NBONDS: found 13893 intra-atom interactions NBONDS: found 13902 intra-atom interactions NBONDS: found 13915 intra-atom interactions NBONDS: found 13920 intra-atom interactions NBONDS: found 13916 intra-atom interactions NBONDS: found 13918 intra-atom interactions NBONDS: found 13895 intra-atom interactions NBONDS: found 13899 intra-atom interactions NBONDS: found 13900 intra-atom interactions NBONDS: found 13885 intra-atom interactions NBONDS: found 13862 intra-atom interactions NBONDS: found 13866 intra-atom interactions NBONDS: found 13880 intra-atom interactions NBONDS: found 13883 intra-atom interactions NBONDS: found 13862 intra-atom interactions NBONDS: found 13852 intra-atom interactions NBONDS: found 13820 intra-atom interactions NBONDS: found 13799 intra-atom interactions NBONDS: found 13798 intra-atom interactions NBONDS: found 13763 intra-atom interactions NBONDS: found 13765 intra-atom interactions --------------- step= 2200 at 4.40000 ps -------------------------------- | E(kin)+E(total)=33083.383 E(kin)=7071.446 temperature=3504.199 | | Etotal =26011.936 grad(E)=176.889 E(BOND)=3520.999 E(ANGL)=7200.622 | | E(DIHE)=0.000 E(IMPR)=3071.013 E(VDW )=110.811 E(CDIH)=1688.151 | | E(NOE )=10116.413 E(PLAN)=303.927 | ------------------------------------------------------------------------------- NBONDS: found 13753 intra-atom interactions NBONDS: found 13719 intra-atom interactions NBONDS: found 13690 intra-atom interactions NBONDS: found 13710 intra-atom interactions NBONDS: found 13713 intra-atom interactions NBONDS: found 13732 intra-atom interactions NBONDS: found 13714 intra-atom interactions NBONDS: found 13671 intra-atom interactions NBONDS: found 13698 intra-atom interactions NBONDS: found 13702 intra-atom interactions NBONDS: found 13692 intra-atom interactions NBONDS: found 13670 intra-atom interactions NBONDS: found 13699 intra-atom interactions NBONDS: found 13718 intra-atom interactions NBONDS: found 13726 intra-atom interactions NBONDS: found 13736 intra-atom interactions NBONDS: found 13734 intra-atom interactions NBONDS: found 13750 intra-atom interactions NBONDS: found 13778 intra-atom interactions --------------- step= 2300 at 4.60000 ps -------------------------------- | E(kin)+E(total)=30981.684 E(kin)=6804.268 temperature=3371.801 | | Etotal =24177.416 grad(E)=134.231 E(BOND)=3146.525 E(ANGL)=7231.993 | | E(DIHE)=0.000 E(IMPR)=1876.422 E(VDW )=115.346 E(CDIH)=1640.709 | | E(NOE )=9846.902 E(PLAN)=319.519 | ------------------------------------------------------------------------------- NBONDS: found 13810 intra-atom interactions NBONDS: found 13822 intra-atom interactions NBONDS: found 13827 intra-atom interactions NBONDS: found 13820 intra-atom interactions NBONDS: found 13825 intra-atom interactions NBONDS: found 13819 intra-atom interactions NBONDS: found 13814 intra-atom interactions NBONDS: found 13852 intra-atom interactions NBONDS: found 13837 intra-atom interactions NBONDS: found 13848 intra-atom interactions NBONDS: found 13903 intra-atom interactions NBONDS: found 13924 intra-atom interactions NBONDS: found 13908 intra-atom interactions NBONDS: found 13910 intra-atom interactions NBONDS: found 13940 intra-atom interactions NBONDS: found 13965 intra-atom interactions NBONDS: found 13980 intra-atom interactions --------------- step= 2400 at 4.80000 ps -------------------------------- | E(kin)+E(total)=30813.978 E(kin)=6325.776 temperature=3134.688 | | Etotal =24488.202 grad(E)=164.982 E(BOND)=3623.844 E(ANGL)=7590.467 | | E(DIHE)=0.000 E(IMPR)=1815.551 E(VDW )=116.152 E(CDIH)=1480.413 | | E(NOE )=9567.872 E(PLAN)=293.902 | ------------------------------------------------------------------------------- NBONDS: found 13959 intra-atom interactions NBONDS: found 13965 intra-atom interactions NBONDS: found 13948 intra-atom interactions NBONDS: found 13916 intra-atom interactions NBONDS: found 13849 intra-atom interactions NBONDS: found 13884 intra-atom interactions NBONDS: found 13867 intra-atom interactions NBONDS: found 13848 intra-atom interactions NBONDS: found 13900 intra-atom interactions NBONDS: found 13892 intra-atom interactions NBONDS: found 13864 intra-atom interactions NBONDS: found 13859 intra-atom interactions NBONDS: found 13841 intra-atom interactions NBONDS: found 13817 intra-atom interactions --------------- step= 2500 at 5.00000 ps -------------------------------- | E(kin)+E(total)=31323.204 E(kin)=6215.642 temperature=3080.111 | | Etotal =25107.562 grad(E)=166.961 E(BOND)=3232.562 E(ANGL)=7305.224 | | E(DIHE)=0.000 E(IMPR)=2463.827 E(VDW )=112.383 E(CDIH)=1650.761 | | E(NOE )=9998.193 E(PLAN)=344.611 | ------------------------------------------------------------------------------- NBONDS: found 13850 intra-atom interactions NBONDS: found 13903 intra-atom interactions NBONDS: found 13899 intra-atom interactions %atoms "A -2 -GUA -N2 " and "A -3 -CYT -C5' " only 0.01 A apart NBONDS: found 13927 intra-atom interactions NBONDS: found 13917 intra-atom interactions NBONDS: found 13918 intra-atom interactions NBONDS: found 13953 intra-atom interactions NBONDS: found 13878 intra-atom interactions NBONDS: found 13835 intra-atom interactions NBONDS: found 13833 intra-atom interactions NBONDS: found 13830 intra-atom interactions NBONDS: found 13837 intra-atom interactions NBONDS: found 13833 intra-atom interactions NBONDS: found 13896 intra-atom interactions --------------- step= 2600 at 5.20000 ps -------------------------------- | E(kin)+E(total)=32010.605 E(kin)=6357.994 temperature=3150.653 | | Etotal =25652.611 grad(E)=170.822 E(BOND)=3987.335 E(ANGL)=7583.427 | | E(DIHE)=0.000 E(IMPR)=2289.059 E(VDW )=115.459 E(CDIH)=1609.850 | | E(NOE )=9703.457 E(PLAN)=364.025 | ------------------------------------------------------------------------------- NBONDS: found 13942 intra-atom interactions NBONDS: found 13936 intra-atom interactions NBONDS: found 13955 intra-atom interactions NBONDS: found 13978 intra-atom interactions NBONDS: found 13934 intra-atom interactions NBONDS: found 13939 intra-atom interactions NBONDS: found 13937 intra-atom interactions NBONDS: found 13951 intra-atom interactions NBONDS: found 13960 intra-atom interactions NBONDS: found 13920 intra-atom interactions NBONDS: found 13905 intra-atom interactions NBONDS: found 13915 intra-atom interactions NBONDS: found 13921 intra-atom interactions --------------- step= 2700 at 5.40000 ps -------------------------------- | E(kin)+E(total)=30702.706 E(kin)=6032.225 temperature=2989.221 | | Etotal =24670.481 grad(E)=150.146 E(BOND)=3584.062 E(ANGL)=7250.574 | | E(DIHE)=0.000 E(IMPR)=1763.495 E(VDW )=113.657 E(CDIH)=1716.470 | | E(NOE )=9932.760 E(PLAN)=309.463 | ------------------------------------------------------------------------------- NBONDS: found 13942 intra-atom interactions NBONDS: found 13918 intra-atom interactions NBONDS: found 13913 intra-atom interactions NBONDS: found 13922 intra-atom interactions NBONDS: found 13905 intra-atom interactions NBONDS: found 13895 intra-atom interactions NBONDS: found 13904 intra-atom interactions NBONDS: found 13925 intra-atom interactions NBONDS: found 13940 intra-atom interactions NBONDS: found 13977 intra-atom interactions NBONDS: found 13992 intra-atom interactions --------------- step= 2800 at 5.60000 ps -------------------------------- | E(kin)+E(total)=31088.424 E(kin)=6801.910 temperature=3370.632 | | Etotal =24286.514 grad(E)=141.964 E(BOND)=3114.210 E(ANGL)=7455.230 | | E(DIHE)=0.000 E(IMPR)=1890.158 E(VDW )=115.874 E(CDIH)=1841.060 | | E(NOE )=9560.104 E(PLAN)=309.877 | ------------------------------------------------------------------------------- NBONDS: found 13983 intra-atom interactions NBONDS: found 13946 intra-atom interactions NBONDS: found 13958 intra-atom interactions NBONDS: found 13995 intra-atom interactions NBONDS: found 13967 intra-atom interactions NBONDS: found 14006 intra-atom interactions NBONDS: found 13998 intra-atom interactions NBONDS: found 13990 intra-atom interactions NBONDS: found 14005 intra-atom interactions NBONDS: found 13958 intra-atom interactions NBONDS: found 13922 intra-atom interactions NBONDS: found 13913 intra-atom interactions NBONDS: found 13921 intra-atom interactions NBONDS: found 13967 intra-atom interactions NBONDS: found 13907 intra-atom interactions NBONDS: found 13902 intra-atom interactions --------------- step= 2900 at 5.80000 ps -------------------------------- | E(kin)+E(total)=31575.061 E(kin)=6477.342 temperature=3209.795 | | Etotal =25097.719 grad(E)=173.057 E(BOND)=3742.454 E(ANGL)=7550.766 | | E(DIHE)=0.000 E(IMPR)=2104.743 E(VDW )=114.940 E(CDIH)=1752.998 | | E(NOE )=9512.266 E(PLAN)=319.552 | ------------------------------------------------------------------------------- NBONDS: found 13866 intra-atom interactions NBONDS: found 13862 intra-atom interactions NBONDS: found 13809 intra-atom interactions NBONDS: found 13721 intra-atom interactions NBONDS: found 13686 intra-atom interactions NBONDS: found 13669 intra-atom interactions NBONDS: found 13684 intra-atom interactions NBONDS: found 13625 intra-atom interactions NBONDS: found 13612 intra-atom interactions NBONDS: found 13611 intra-atom interactions NBONDS: found 13598 intra-atom interactions NBONDS: found 13576 intra-atom interactions NBONDS: found 13552 intra-atom interactions --------------- step= 3000 at 6.00000 ps -------------------------------- | E(kin)+E(total)=31410.311 E(kin)=5896.058 temperature=2921.744 | | Etotal =25514.253 grad(E)=163.926 E(BOND)=3633.879 E(ANGL)=7595.656 | | E(DIHE)=0.000 E(IMPR)=2099.986 E(VDW )=107.455 E(CDIH)=1787.770 | | E(NOE )=9984.984 E(PLAN)=304.523 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> constraints inter (all) (all) weights * 1 dihe 1 impr 1 vdw 0.003 end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep1 time=$high_timestep iasvel=current firstt=$init_t DYNAmics> tcoup=true tbath=$init_t nprint=100 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 13552 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=51404.593 E(kin)=5896.058 temperature=2921.744 | | Etotal =45508.535 grad(E)=404.763 E(BOND)=9084.698 E(ANGL)=18989.139 | | E(DIHE)=0.000 E(IMPR)=5249.966 E(VDW )=107.455 E(CDIH)=1787.770 | | E(NOE )=9984.984 E(PLAN)=304.523 | ------------------------------------------------------------------------------- NBONDS: found 13566 intra-atom interactions NBONDS: found 13604 intra-atom interactions NBONDS: found 13653 intra-atom interactions NBONDS: found 13648 intra-atom interactions NBONDS: found 13679 intra-atom interactions NBONDS: found 13686 intra-atom interactions NBONDS: found 13736 intra-atom interactions NBONDS: found 13772 intra-atom interactions NBONDS: found 13799 intra-atom interactions NBONDS: found 13824 intra-atom interactions NBONDS: found 13860 intra-atom interactions NBONDS: found 13943 intra-atom interactions NBONDS: found 13946 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=41004.234 E(kin)=7310.398 temperature=3622.609 | | Etotal =33693.836 grad(E)=252.941 E(BOND)=3419.498 E(ANGL)=12140.446 | | E(DIHE)=0.000 E(IMPR)=2025.297 E(VDW )=113.446 E(CDIH)=1852.518 | | E(NOE )=13706.004 E(PLAN)=436.628 | ------------------------------------------------------------------------------- NBONDS: found 13893 intra-atom interactions NBONDS: found 13939 intra-atom interactions NBONDS: found 13950 intra-atom interactions NBONDS: found 13995 intra-atom interactions NBONDS: found 14073 intra-atom interactions NBONDS: found 14139 intra-atom interactions NBONDS: found 14148 intra-atom interactions NBONDS: found 14127 intra-atom interactions NBONDS: found 14203 intra-atom interactions NBONDS: found 14169 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=39312.869 E(kin)=6360.061 temperature=3151.677 | | Etotal =32952.808 grad(E)=230.476 E(BOND)=3275.297 E(ANGL)=10661.253 | | E(DIHE)=0.000 E(IMPR)=2229.838 E(VDW )=118.816 E(CDIH)=1771.559 | | E(NOE )=14505.434 E(PLAN)=390.611 | ------------------------------------------------------------------------------- NBONDS: found 14206 intra-atom interactions NBONDS: found 14258 intra-atom interactions NBONDS: found 14309 intra-atom interactions NBONDS: found 14277 intra-atom interactions NBONDS: found 14306 intra-atom interactions NBONDS: found 14321 intra-atom interactions NBONDS: found 14368 intra-atom interactions NBONDS: found 14361 intra-atom interactions NBONDS: found 14331 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=38991.248 E(kin)=6514.766 temperature=3228.340 | | Etotal =32476.482 grad(E)=219.056 E(BOND)=3091.759 E(ANGL)=10182.970 | | E(DIHE)=0.000 E(IMPR)=1908.299 E(VDW )=119.572 E(CDIH)=1818.993 | | E(NOE )=14932.488 E(PLAN)=422.400 | ------------------------------------------------------------------------------- NBONDS: found 14328 intra-atom interactions NBONDS: found 14346 intra-atom interactions NBONDS: found 14350 intra-atom interactions NBONDS: found 14351 intra-atom interactions NBONDS: found 14341 intra-atom interactions NBONDS: found 14369 intra-atom interactions NBONDS: found 14378 intra-atom interactions NBONDS: found 14439 intra-atom interactions NBONDS: found 14484 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=38792.422 E(kin)=6104.866 temperature=3025.218 | | Etotal =32687.556 grad(E)=221.247 E(BOND)=2941.172 E(ANGL)=10857.993 | | E(DIHE)=0.000 E(IMPR)=1923.486 E(VDW )=122.496 E(CDIH)=1859.995 | | E(NOE )=14566.501 E(PLAN)=415.913 | ------------------------------------------------------------------------------- NBONDS: found 14497 intra-atom interactions NBONDS: found 14515 intra-atom interactions NBONDS: found 14558 intra-atom interactions NBONDS: found 14623 intra-atom interactions NBONDS: found 14612 intra-atom interactions NBONDS: found 14698 intra-atom interactions NBONDS: found 14723 intra-atom interactions NBONDS: found 14744 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=38798.496 E(kin)=6176.120 temperature=3060.527 | | Etotal =32622.376 grad(E)=209.461 E(BOND)=3282.620 E(ANGL)=10669.707 | | E(DIHE)=0.000 E(IMPR)=1987.481 E(VDW )=127.838 E(CDIH)=1675.587 | | E(NOE )=14418.620 E(PLAN)=460.524 | ------------------------------------------------------------------------------- NBONDS: found 14752 intra-atom interactions NBONDS: found 14772 intra-atom interactions NBONDS: found 14901 intra-atom interactions NBONDS: found 14890 intra-atom interactions NBONDS: found 14907 intra-atom interactions NBONDS: found 14961 intra-atom interactions NBONDS: found 15048 intra-atom interactions NBONDS: found 15098 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=38790.591 E(kin)=6115.366 temperature=3030.421 | | Etotal =32675.225 grad(E)=214.350 E(BOND)=3263.315 E(ANGL)=10207.611 | | E(DIHE)=0.000 E(IMPR)=1910.016 E(VDW )=132.402 E(CDIH)=1815.891 | | E(NOE )=14877.508 E(PLAN)=468.482 | ------------------------------------------------------------------------------- NBONDS: found 15175 intra-atom interactions NBONDS: found 15227 intra-atom interactions NBONDS: found 15350 intra-atom interactions NBONDS: found 15420 intra-atom interactions NBONDS: found 15434 intra-atom interactions NBONDS: found 15431 intra-atom interactions NBONDS: found 15515 intra-atom interactions NBONDS: found 15572 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=38696.815 E(kin)=6427.664 temperature=3185.177 | | Etotal =32269.152 grad(E)=204.726 E(BOND)=3133.805 E(ANGL)=9743.054 | | E(DIHE)=0.000 E(IMPR)=1870.507 E(VDW )=138.000 E(CDIH)=2028.558 | | E(NOE )=14883.510 E(PLAN)=471.718 | ------------------------------------------------------------------------------- NBONDS: found 15672 intra-atom interactions NBONDS: found 15726 intra-atom interactions NBONDS: found 15806 intra-atom interactions CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> if ($image=1) then NEXTCD: condition evaluated as true X-PLOR> vector do (store7=x) (all) ! Store first image in stores. SELRPN: 677 atoms have been selected out of 677 X-PLOR> vector do (store8=y) (all) SELRPN: 677 atoms have been selected out of 677 X-PLOR> vector do (store9=z) (all) SELRPN: 677 atoms have been selected out of 677 X-PLOR> vector do (store4=vx) (all) SELRPN: 677 atoms have been selected out of 677 X-PLOR> vector do (store5=vy) (all) SELRPN: 677 atoms have been selected out of 677 X-PLOR> vector do (store6=vz) (all) SELRPN: 677 atoms have been selected out of 677 X-PLOR> end if X-PLOR> X-PLOR>end loop imag X-PLOR>for $image in (1 -1) loop imag FOR LOOP: symbol IMAGE set to -1.00000 (real) X-PLOR> X-PLOR> coordinates initialize end COOR: selected main coordinates initialized X-PLOR> coordinates COOR>REMARK FILENAME="/csb/pbm/0/dcs/ws/xplor/italy2/dg.pdb" COOR>REMARK DATE:16-Aug-96 18:13:27 created by user: COOR>ATOM 1 P GUA 1 10.530 3.172 10.479 1.00 0.00 A COOR>ATOM 2 O1P GUA 1 13.528 5.873 7.438 1.00 0.00 A X-PLOR> X-PLOR> ! END in PDB file X-PLOR> vector do (x=x * $image) (known) SELRPN: 677 atoms have been selected out of 677 X-PLOR> vector identity (store1) (not known) ! Set store1 to unknowns. SELRPN: 0 atoms have been selected out of 677 X-PLOR> X-PLOR> ! Create local ideal geometry by template fitting; X-PLOR> ! this also takes care of unknown atoms. X-PLOR> X-PLOR> coordinates copy end ! Store current coordinates in comparison set. COOR: selected main coordinates copied to comp X-PLOR> coordinates initialize end COOR: selected main coordinates initialized X-PLOR> coordinates COOR>REMARK 5 FILENAME="/sgi/people/dcs/ws/xplor/italy2.4x/template.pdb" COOR>REMARK 5 DATE:27-Apr-96 13:42:54 created by user: COOR>ATOM 1 P GUA A 1 -7.862 1.642 2.093 1.00 0.00 A COOR>ATOM 2 O1P GUA A 1 -9.267 1.385 1.685 1.00 0.00 A X-PLOR> X-PLOR> ! END in PDB file X-PLOR> X-PLOR> set echo=off message=off end R.m.s. diff. between fitted set and comp. set for selected atoms = 3.0318 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.7627 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.0110 R.m.s. diff. between fitted set and comp. set for selected atoms = 1.9472 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.0058 R.m.s. diff. between fitted set and comp. set for selected atoms = 1.9247 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.1225 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.1666 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.4396 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.6257 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.8476 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.6908 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.3475 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.4624 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.1644 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.1248 R.m.s. diff. between fitted set and comp. set for selected atoms = 1.5916 R.m.s. diff. between fitted set and comp. set for selected atoms = 1.8619 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.3993 R.m.s. diff. between fitted set and comp. set for selected atoms = 1.8943 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.5551 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 15768 intra-atom interactions NBONDS: found 15808 intra-atom interactions NBONDS: found 15882 intra-atom interactions NBONDS: found 15962 intra-atom interactions NBONDS: found 16064 intra-atom interactions NBONDS: found 16112 intra-atom interactions --------------- cycle= 10 ------ stepsize= 0.0002 ----------------------- | Etotal =103601.766 grad(E)=298.217 E(BOND)=12991.467 E(VDW )=12154.366 | | E(CDIH)=4145.311 E(NOE )=73776.392 E(PLAN)=534.230 | ------------------------------------------------------------------------------- NBONDS: found 16114 intra-atom interactions NBONDS: found 16147 intra-atom interactions NBONDS: found 16170 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0001 ----------------------- | Etotal =59154.687 grad(E)=154.555 E(BOND)=4004.771 E(VDW )=7986.557 | | E(CDIH)=3105.923 E(NOE )=43651.522 E(PLAN)=405.913 | ------------------------------------------------------------------------------- NBONDS: found 16120 intra-atom interactions NBONDS: found 15949 intra-atom interactions --------------- cycle= 30 ------ stepsize= 0.0002 ----------------------- | Etotal =42257.260 grad(E)=125.646 E(BOND)=2267.286 E(VDW )=6076.953 | | E(CDIH)=2344.434 E(NOE )=31274.792 E(PLAN)=293.796 | ------------------------------------------------------------------------------- NBONDS: found 15780 intra-atom interactions --------------- cycle= 40 ------ stepsize= 0.0001 ----------------------- | Etotal =33017.650 grad(E)=84.711 E(BOND)=1432.266 E(VDW )=4265.105 | | E(CDIH)=1819.824 E(NOE )=25174.192 E(PLAN)=326.262 | ------------------------------------------------------------------------------- NBONDS: found 15699 intra-atom interactions NBONDS: found 15560 intra-atom interactions --------------- cycle= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =27005.283 grad(E)=79.086 E(BOND)=1036.780 E(VDW )=3376.049 | | E(CDIH)=1845.516 E(NOE )=20454.140 E(PLAN)=292.798 | ------------------------------------------------------------------------------- NBONDS: found 15447 intra-atom interactions NBONDS: found 15362 intra-atom interactions --------------- cycle= 60 ------ stepsize= 0.0001 ----------------------- | Etotal =23572.307 grad(E)=65.094 E(BOND)=672.911 E(VDW )=2885.617 | | E(CDIH)=1805.923 E(NOE )=17955.158 E(PLAN)=252.699 | ------------------------------------------------------------------------------- NBONDS: found 15346 intra-atom interactions --------------- cycle= 70 ------ stepsize= 0.0001 ----------------------- | Etotal =20340.932 grad(E)=58.476 E(BOND)=582.068 E(VDW )=2229.748 | | E(CDIH)=1570.753 E(NOE )=15710.225 E(PLAN)=248.138 | ------------------------------------------------------------------------------- NBONDS: found 15253 intra-atom interactions --------------- cycle= 80 ------ stepsize= 0.0001 ----------------------- | Etotal =18295.669 grad(E)=47.980 E(BOND)=502.923 E(VDW )=1894.045 | | E(CDIH)=1578.687 E(NOE )=14077.278 E(PLAN)=242.736 | ------------------------------------------------------------------------------- NBONDS: found 15184 intra-atom interactions NBONDS: found 15119 intra-atom interactions NBONDS: found 15175 intra-atom interactions --------------- cycle= 90 ------ stepsize= 0.0001 ----------------------- | Etotal =16617.815 grad(E)=35.839 E(BOND)=352.567 E(VDW )=1673.147 | | E(CDIH)=1403.437 E(NOE )=12953.420 E(PLAN)=235.243 | ------------------------------------------------------------------------------- NBONDS: found 15136 intra-atom interactions --------------- cycle= 100 ------ stepsize= 0.0001 ----------------------- | Etotal =15273.983 grad(E)=28.556 E(BOND)=320.229 E(VDW )=1515.964 | | E(CDIH)=1165.776 E(NOE )=12045.645 E(PLAN)=226.370 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= 0.0001 ----------------------- | Etotal =14449.980 grad(E)=36.826 E(BOND)=362.326 E(VDW )=1349.944 | | E(CDIH)=1235.509 E(NOE )=11270.928 E(PLAN)=231.274 | ------------------------------------------------------------------------------- NBONDS: found 14985 intra-atom interactions NBONDS: found 15110 intra-atom interactions --------------- cycle= 120 ------ stepsize= 0.0000 ----------------------- | Etotal =13718.300 grad(E)=27.380 E(BOND)=303.984 E(VDW )=1302.207 | | E(CDIH)=1121.510 E(NOE )=10757.567 E(PLAN)=233.032 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= 0.0000 ----------------------- | Etotal =13609.340 grad(E)=26.157 E(BOND)=292.140 E(VDW )=1285.064 | | E(CDIH)=1111.596 E(NOE )=10686.259 E(PLAN)=234.281 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= 0.0000 ----------------------- | Etotal =13609.123 grad(E)=26.180 E(BOND)=292.198 E(VDW )=1285.018 | | E(CDIH)=1111.568 E(NOE )=10686.053 E(PLAN)=234.284 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0000 ----------------------- | Etotal =13609.082 grad(E)=26.184 E(BOND)=292.209 E(VDW )=1285.010 | | E(CDIH)=1111.563 E(NOE )=10686.015 E(PLAN)=234.285 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= 0.0000 ----------------------- | Etotal =13844.585 grad(E)=56.204 E(BOND)=292.211 E(VDW )=1285.008 | | E(CDIH)=1347.075 E(NOE )=10686.005 E(PLAN)=234.285 | ------------------------------------------------------------------------------- --------------- cycle= 170 ------ stepsize= 0.0000 ----------------------- | Etotal =13609.072 grad(E)=26.185 E(BOND)=292.211 E(VDW )=1285.008 | | E(CDIH)=1111.562 E(NOE )=10686.006 E(PLAN)=234.285 | ------------------------------------------------------------------------------- --------------- cycle= 180 ------ stepsize= 0.0000 ----------------------- | Etotal =13844.586 grad(E)=56.204 E(BOND)=292.211 E(VDW )=1285.008 | | E(CDIH)=1347.075 E(NOE )=10686.006 E(PLAN)=234.285 | ------------------------------------------------------------------------------- %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 15067 intra-atom interactions NBONDS: found 15008 intra-atom interactions --------------- cycle= 10 ------ stepsize= 0.0001 ----------------------- | Etotal =98257.357 grad(E)=338.112 E(BOND)=13118.713 E(ANGL)=62609.079 | | E(VDW )=3491.411 E(CDIH)=2750.892 E(NOE )=15825.453 E(PLAN)=461.809 | ------------------------------------------------------------------------------- NBONDS: found 14910 intra-atom interactions NBONDS: found 14933 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0001 ----------------------- | Etotal =67182.253 grad(E)=167.785 E(BOND)=4871.304 E(ANGL)=34554.724 | | E(VDW )=3976.082 E(CDIH)=3346.310 E(NOE )=19998.986 E(PLAN)=434.846 | ------------------------------------------------------------------------------- NBONDS: found 14886 intra-atom interactions --------------- cycle= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =58311.322 grad(E)=103.717 E(BOND)=2890.535 E(ANGL)=25372.348 | | E(VDW )=4324.636 E(CDIH)=3541.279 E(NOE )=21756.104 E(PLAN)=426.420 | ------------------------------------------------------------------------------- NBONDS: found 14783 intra-atom interactions NBONDS: found 14667 intra-atom interactions --------------- cycle= 40 ------ stepsize= 0.0001 ----------------------- | Etotal =53042.151 grad(E)=107.751 E(BOND)=2747.976 E(ANGL)=22104.902 | | E(VDW )=3869.912 E(CDIH)=3424.817 E(NOE )=20500.669 E(PLAN)=393.876 | ------------------------------------------------------------------------------- NBONDS: found 14508 intra-atom interactions --------------- cycle= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =48817.245 grad(E)=78.703 E(BOND)=2142.056 E(ANGL)=19260.123 | | E(VDW )=3446.513 E(CDIH)=3214.172 E(NOE )=20371.954 E(PLAN)=382.426 | ------------------------------------------------------------------------------- NBONDS: found 14373 intra-atom interactions NBONDS: found 14225 intra-atom interactions --------------- cycle= 60 ------ stepsize= 0.0001 ----------------------- | Etotal =44777.881 grad(E)=85.978 E(BOND)=2257.685 E(ANGL)=16665.837 | | E(VDW )=2933.758 E(CDIH)=3140.191 E(NOE )=19409.614 E(PLAN)=370.796 | ------------------------------------------------------------------------------- NBONDS: found 14143 intra-atom interactions NBONDS: found 14022 intra-atom interactions --------------- cycle= 70 ------ stepsize= 0.0001 ----------------------- | Etotal =40922.552 grad(E)=87.234 E(BOND)=2058.943 E(ANGL)=14078.048 | | E(VDW )=2661.112 E(CDIH)=3261.170 E(NOE )=18480.239 E(PLAN)=383.040 | ------------------------------------------------------------------------------- NBONDS: found 13991 intra-atom interactions --------------- cycle= 80 ------ stepsize= 0.0001 ----------------------- | Etotal =38228.628 grad(E)=58.795 E(BOND)=1682.509 E(ANGL)=12650.256 | | E(VDW )=2569.564 E(CDIH)=3234.322 E(NOE )=17716.739 E(PLAN)=375.237 | ------------------------------------------------------------------------------- NBONDS: found 13868 intra-atom interactions --------------- cycle= 90 ------ stepsize= 0.0001 ----------------------- | Etotal =36240.675 grad(E)=59.641 E(BOND)=1581.931 E(ANGL)=11912.516 | | E(VDW )=2418.013 E(CDIH)=3217.594 E(NOE )=16745.938 E(PLAN)=364.682 | ------------------------------------------------------------------------------- NBONDS: found 13799 intra-atom interactions NBONDS: found 13656 intra-atom interactions --------------- cycle= 100 ------ stepsize= 0.0001 ----------------------- | Etotal =34677.349 grad(E)=46.416 E(BOND)=1527.873 E(ANGL)=11365.791 | | E(VDW )=2244.020 E(CDIH)=3205.081 E(NOE )=16000.705 E(PLAN)=333.879 | ------------------------------------------------------------------------------- NBONDS: found 13528 intra-atom interactions --------------- cycle= 110 ------ stepsize= 0.0001 ----------------------- | Etotal =33360.485 grad(E)=45.809 E(BOND)=1579.016 E(ANGL)=10918.230 | | E(VDW )=2040.648 E(CDIH)=3228.064 E(NOE )=15299.565 E(PLAN)=294.962 | ------------------------------------------------------------------------------- NBONDS: found 13420 intra-atom interactions NBONDS: found 13317 intra-atom interactions NBONDS: found 13222 intra-atom interactions --------------- cycle= 120 ------ stepsize= 0.0001 ----------------------- | Etotal =31165.491 grad(E)=62.721 E(BOND)=1608.396 E(ANGL)=9699.304 | | E(VDW )=1778.536 E(CDIH)=3273.034 E(NOE )=14527.494 E(PLAN)=278.727 | ------------------------------------------------------------------------------- NBONDS: found 13104 intra-atom interactions --------------- cycle= 130 ------ stepsize= 0.0001 ----------------------- | Etotal =29283.888 grad(E)=52.893 E(BOND)=1366.501 E(ANGL)=8367.021 | | E(VDW )=1724.838 E(CDIH)=3219.782 E(NOE )=14316.274 E(PLAN)=289.472 | ------------------------------------------------------------------------------- NBONDS: found 13002 intra-atom interactions --------------- cycle= 140 ------ stepsize= 0.0001 ----------------------- | Etotal =27795.864 grad(E)=46.099 E(BOND)=1144.827 E(ANGL)=7718.777 | | E(VDW )=1775.748 E(CDIH)=3105.755 E(NOE )=13752.681 E(PLAN)=298.077 | ------------------------------------------------------------------------------- NBONDS: found 12931 intra-atom interactions --------------- cycle= 150 ------ stepsize= 0.0001 ----------------------- | Etotal =26765.612 grad(E)=42.109 E(BOND)=1033.120 E(ANGL)=7287.759 | | E(VDW )=1837.747 E(CDIH)=3032.257 E(NOE )=13283.882 E(PLAN)=290.846 | ------------------------------------------------------------------------------- NBONDS: found 12852 intra-atom interactions --------------- cycle= 160 ------ stepsize= 0.0001 ----------------------- | Etotal =25921.711 grad(E)=38.583 E(BOND)=1004.871 E(ANGL)=7158.046 | | E(VDW )=1844.120 E(CDIH)=2876.202 E(NOE )=12759.738 E(PLAN)=278.735 | ------------------------------------------------------------------------------- --------------- cycle= 170 ------ stepsize= 0.0001 ----------------------- | Etotal =25157.683 grad(E)=36.715 E(BOND)=987.459 E(ANGL)=7040.881 | | E(VDW )=1674.768 E(CDIH)=2737.827 E(NOE )=12445.781 E(PLAN)=270.967 | ------------------------------------------------------------------------------- NBONDS: found 12799 intra-atom interactions --------------- cycle= 180 ------ stepsize= 0.0001 ----------------------- | Etotal =24511.515 grad(E)=34.208 E(BOND)=965.848 E(ANGL)=6851.342 | | E(VDW )=1517.578 E(CDIH)=2647.144 E(NOE )=12265.971 E(PLAN)=263.632 | ------------------------------------------------------------------------------- NBONDS: found 12720 intra-atom interactions NBONDS: found 12658 intra-atom interactions --------------- cycle= 190 ------ stepsize= 0.0001 ----------------------- | Etotal =23584.179 grad(E)=49.015 E(BOND)=980.335 E(ANGL)=6072.547 | | E(VDW )=1376.005 E(CDIH)=2566.436 E(NOE )=12337.179 E(PLAN)=251.677 | ------------------------------------------------------------------------------- NBONDS: found 12644 intra-atom interactions --------------- cycle= 200 ------ stepsize= 0.0001 ----------------------- | Etotal =22777.341 grad(E)=43.067 E(BOND)=890.464 E(ANGL)=5848.725 | | E(VDW )=1287.312 E(CDIH)=2475.743 E(NOE )=12024.968 E(PLAN)=250.130 | ------------------------------------------------------------------------------- NBONDS: found 12614 intra-atom interactions --------------- cycle= 210 ------ stepsize= 0.0001 ----------------------- | Etotal =22186.191 grad(E)=25.712 E(BOND)=821.981 E(ANGL)=5530.825 | | E(VDW )=1263.427 E(CDIH)=2422.291 E(NOE )=11900.704 E(PLAN)=246.964 | ------------------------------------------------------------------------------- NBONDS: found 12581 intra-atom interactions --------------- cycle= 220 ------ stepsize= 0.0001 ----------------------- | Etotal =21779.636 grad(E)=26.079 E(BOND)=778.768 E(ANGL)=5464.778 | | E(VDW )=1194.406 E(CDIH)=2387.151 E(NOE )=11717.132 E(PLAN)=237.402 | ------------------------------------------------------------------------------- --------------- cycle= 230 ------ stepsize= 0.0001 ----------------------- | Etotal =21427.353 grad(E)=25.837 E(BOND)=788.300 E(ANGL)=5453.942 | | E(VDW )=1115.846 E(CDIH)=2364.743 E(NOE )=11471.547 E(PLAN)=232.975 | ------------------------------------------------------------------------------- NBONDS: found 12498 intra-atom interactions --------------- cycle= 240 ------ stepsize= 0.0001 ----------------------- | Etotal =21096.127 grad(E)=26.007 E(BOND)=764.038 E(ANGL)=5484.241 | | E(VDW )=1090.680 E(CDIH)=2319.504 E(NOE )=11209.392 E(PLAN)=228.273 | ------------------------------------------------------------------------------- NBONDS: found 12415 intra-atom interactions --------------- cycle= 250 ------ stepsize= 0.0001 ----------------------- | Etotal =20601.352 grad(E)=26.569 E(BOND)=764.773 E(ANGL)=5343.924 | | E(VDW )=1071.925 E(CDIH)=2294.155 E(NOE )=10910.677 E(PLAN)=215.898 | ------------------------------------------------------------------------------- NBONDS: found 12289 intra-atom interactions NBONDS: found 12135 intra-atom interactions --------------- cycle= 260 ------ stepsize= 0.0001 ----------------------- | Etotal =20190.182 grad(E)=27.967 E(BOND)=840.313 E(ANGL)=5298.249 | | E(VDW )=1035.808 E(CDIH)=2273.380 E(NOE )=10530.741 E(PLAN)=211.691 | ------------------------------------------------------------------------------- NBONDS: found 11970 intra-atom interactions --------------- cycle= 270 ------ stepsize= 0.0000 ----------------------- | Etotal =19380.970 grad(E)=45.446 E(BOND)=1016.080 E(ANGL)=5442.031 | | E(VDW )=742.679 E(CDIH)=2227.208 E(NOE )=9741.024 E(PLAN)=211.949 | ------------------------------------------------------------------------------- NBONDS: found 11840 intra-atom interactions NBONDS: found 11720 intra-atom interactions --------------- cycle= 280 ------ stepsize= 0.0000 ----------------------- | Etotal =18176.360 grad(E)=49.197 E(BOND)=1038.263 E(ANGL)=4827.805 | | E(VDW )=716.929 E(CDIH)=2161.401 E(NOE )=9222.746 E(PLAN)=209.217 | ------------------------------------------------------------------------------- NBONDS: found 11653 intra-atom interactions --------------- cycle= 290 ------ stepsize= 0.0000 ----------------------- | Etotal =17122.875 grad(E)=38.965 E(BOND)=891.087 E(ANGL)=4311.170 | | E(VDW )=640.233 E(CDIH)=2119.224 E(NOE )=8951.365 E(PLAN)=209.795 | ------------------------------------------------------------------------------- --------------- cycle= 300 ------ stepsize= 0.0000 ----------------------- | Etotal =16450.748 grad(E)=31.280 E(BOND)=856.273 E(ANGL)=4103.746 | | E(VDW )=603.936 E(CDIH)=2095.014 E(NOE )=8588.271 E(PLAN)=203.508 | ------------------------------------------------------------------------------- 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= 0.182620982E+10 ASSVEL: maxwell distribution CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 -0.00001 velocity [A/ps] : 0.10702 -0.04129 0.13690 ang. mom. [amu A/ps] : -51828.57794 27504.62588-115389.82606 kin. ener. [Kcal/mol] : 2.58082 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODIMP: improper type-based parameters retrieved NBONDS: generating intra-molecular exclusion list with mode=-2 MAKINB: mode -2 found 728 exclusions and 0 interactions(1-4) NBONDS: found 11620 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=23251.808 E(kin)=6187.337 temperature=3066.085 | | Etotal =17064.470 grad(E)=64.134 E(BOND)=85.627 E(ANGL)=410.375 | | E(DIHE)=0.000 E(IMPR)=5077.740 E(VDW )=603.936 E(CDIH)=2095.014 | | E(NOE )=8588.271 E(PLAN)=203.508 | ------------------------------------------------------------------------------- NBONDS: found 11598 intra-atom interactions NBONDS: found 11588 intra-atom interactions NBONDS: found 11566 intra-atom interactions NBONDS: found 11523 intra-atom interactions NBONDS: found 11447 intra-atom interactions NBONDS: found 11378 intra-atom interactions NBONDS: found 11306 intra-atom interactions NBONDS: found 11270 intra-atom interactions NBONDS: found 11215 intra-atom interactions NBONDS: found 11220 intra-atom interactions NBONDS: found 11200 intra-atom interactions NBONDS: found 11158 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=20783.129 E(kin)=6800.264 temperature=3369.816 | | Etotal =13982.865 grad(E)=67.693 E(BOND)=2384.158 E(ANGL)=4255.100 | | E(DIHE)=0.000 E(IMPR)=2186.324 E(VDW )=333.778 E(CDIH)=1228.454 | | E(NOE )=3370.535 E(PLAN)=224.516 | ------------------------------------------------------------------------------- NBONDS: found 11116 intra-atom interactions NBONDS: found 11091 intra-atom interactions NBONDS: found 11034 intra-atom interactions NBONDS: found 11018 intra-atom interactions NBONDS: found 10993 intra-atom interactions NBONDS: found 10965 intra-atom interactions NBONDS: found 10910 intra-atom interactions NBONDS: found 10911 intra-atom interactions NBONDS: found 10917 intra-atom interactions NBONDS: found 10912 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=18489.012 E(kin)=6646.147 temperature=3293.445 | | Etotal =11842.865 grad(E)=64.366 E(BOND)=2175.093 E(ANGL)=3750.971 | | E(DIHE)=0.000 E(IMPR)=1586.581 E(VDW )=343.606 E(CDIH)=704.709 | | E(NOE )=3037.832 E(PLAN)=244.073 | ------------------------------------------------------------------------------- NBONDS: found 10878 intra-atom interactions NBONDS: found 10892 intra-atom interactions NBONDS: found 10896 intra-atom interactions NBONDS: found 10876 intra-atom interactions NBONDS: found 10788 intra-atom interactions NBONDS: found 10720 intra-atom interactions NBONDS: found 10649 intra-atom interactions NBONDS: found 10548 intra-atom interactions NBONDS: found 10484 intra-atom interactions NBONDS: found 10462 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=16327.104 E(kin)=6447.934 temperature=3195.222 | | Etotal =9879.170 grad(E)=61.422 E(BOND)=2017.018 E(ANGL)=3015.741 | | E(DIHE)=0.000 E(IMPR)=1250.177 E(VDW )=277.631 E(CDIH)=548.826 | | E(NOE )=2639.438 E(PLAN)=130.340 | ------------------------------------------------------------------------------- NBONDS: found 10360 intra-atom interactions NBONDS: found 10296 intra-atom interactions NBONDS: found 10248 intra-atom interactions NBONDS: found 10181 intra-atom interactions NBONDS: found 10150 intra-atom interactions NBONDS: found 10153 intra-atom interactions NBONDS: found 10135 intra-atom interactions NBONDS: found 10068 intra-atom interactions NBONDS: found 10016 intra-atom interactions NBONDS: found 9974 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=15244.619 E(kin)=6184.135 temperature=3064.498 | | Etotal =9060.484 grad(E)=62.098 E(BOND)=2005.535 E(ANGL)=2749.380 | | E(DIHE)=0.000 E(IMPR)=1046.621 E(VDW )=177.340 E(CDIH)=346.106 | | E(NOE )=2612.835 E(PLAN)=122.667 | ------------------------------------------------------------------------------- NBONDS: found 9947 intra-atom interactions NBONDS: found 9966 intra-atom interactions NBONDS: found 10021 intra-atom interactions NBONDS: found 9988 intra-atom interactions NBONDS: found 10089 intra-atom interactions NBONDS: found 10185 intra-atom interactions NBONDS: found 10262 intra-atom interactions NBONDS: found 10318 intra-atom interactions NBONDS: found 10435 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=14584.048 E(kin)=6241.219 temperature=3092.786 | | Etotal =8342.829 grad(E)=60.497 E(BOND)=1649.430 E(ANGL)=2896.727 | | E(DIHE)=0.000 E(IMPR)=1130.580 E(VDW )=159.031 E(CDIH)=205.725 | | E(NOE )=2163.727 E(PLAN)=137.610 | ------------------------------------------------------------------------------- NBONDS: found 10519 intra-atom interactions NBONDS: found 10604 intra-atom interactions NBONDS: found 10650 intra-atom interactions NBONDS: found 10630 intra-atom interactions NBONDS: found 10579 intra-atom interactions NBONDS: found 10552 intra-atom interactions NBONDS: found 10508 intra-atom interactions NBONDS: found 10461 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=14482.687 E(kin)=5956.124 temperature=2951.510 | | Etotal =8526.563 grad(E)=60.864 E(BOND)=1891.550 E(ANGL)=2854.407 | | E(DIHE)=0.000 E(IMPR)=1169.281 E(VDW )=157.300 E(CDIH)=241.558 | | E(NOE )=2091.428 E(PLAN)=121.040 | ------------------------------------------------------------------------------- NBONDS: found 10420 intra-atom interactions NBONDS: found 10390 intra-atom interactions NBONDS: found 10388 intra-atom interactions NBONDS: found 10377 intra-atom interactions NBONDS: found 10380 intra-atom interactions NBONDS: found 10417 intra-atom interactions NBONDS: found 10448 intra-atom interactions NBONDS: found 10417 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=14330.952 E(kin)=6226.429 temperature=3085.457 | | Etotal =8104.523 grad(E)=58.449 E(BOND)=1752.906 E(ANGL)=2535.714 | | E(DIHE)=0.000 E(IMPR)=1140.941 E(VDW )=165.098 E(CDIH)=221.286 | | E(NOE )=2081.281 E(PLAN)=207.296 | ------------------------------------------------------------------------------- NBONDS: found 10366 intra-atom interactions NBONDS: found 10358 intra-atom interactions NBONDS: found 10373 intra-atom interactions NBONDS: found 10432 intra-atom interactions CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> constraints inter (all) (all) weights * 0.2 dihe 0.1 impr 0.1 vdw 20 end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep1 time=$high_timestep iasvel=current firstt=$init_t DYNAmics> tcoup=true tbath=$init_t nprint=100 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 NBONDS: generating intra-molecular exclusion list with mode=-2 MAKINB: mode -2 found 728 exclusions and 0 interactions(1-4) NBONDS: found 10440 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=20181.271 E(kin)=5963.881 temperature=2955.353 | | Etotal =14217.390 grad(E)=114.250 E(BOND)=4021.500 E(ANGL)=5248.245 | | E(DIHE)=0.000 E(IMPR)=2190.758 E(VDW )=145.235 E(CDIH)=291.430 | | E(NOE )=2152.814 E(PLAN)=167.410 | ------------------------------------------------------------------------------- NBONDS: found 10464 intra-atom interactions NBONDS: found 10529 intra-atom interactions NBONDS: found 10512 intra-atom interactions NBONDS: found 10513 intra-atom interactions NBONDS: found 10526 intra-atom interactions NBONDS: found 10532 intra-atom interactions NBONDS: found 10482 intra-atom interactions NBONDS: found 10473 intra-atom interactions NBONDS: found 10398 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=16297.183 E(kin)=6370.809 temperature=3157.003 | | Etotal =9926.374 grad(E)=89.149 E(BOND)=2135.904 E(ANGL)=3010.558 | | E(DIHE)=0.000 E(IMPR)=1666.940 E(VDW )=206.808 E(CDIH)=364.687 | | E(NOE )=2328.091 E(PLAN)=213.386 | ------------------------------------------------------------------------------- NBONDS: found 10440 intra-atom interactions NBONDS: found 10389 intra-atom interactions NBONDS: found 10373 intra-atom interactions NBONDS: found 10336 intra-atom interactions NBONDS: found 10220 intra-atom interactions NBONDS: found 10169 intra-atom interactions NBONDS: found 10186 intra-atom interactions NBONDS: found 10182 intra-atom interactions NBONDS: found 10177 intra-atom interactions NBONDS: found 10168 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=16159.379 E(kin)=6202.905 temperature=3073.800 | | Etotal =9956.473 grad(E)=93.531 E(BOND)=2157.770 E(ANGL)=3092.531 | | E(DIHE)=0.000 E(IMPR)=1716.917 E(VDW )=142.221 E(CDIH)=324.976 | | E(NOE )=2361.989 E(PLAN)=160.070 | ------------------------------------------------------------------------------- NBONDS: found 10158 intra-atom interactions NBONDS: found 10163 intra-atom interactions NBONDS: found 10150 intra-atom interactions NBONDS: found 10169 intra-atom interactions NBONDS: found 10179 intra-atom interactions NBONDS: found 10189 intra-atom interactions NBONDS: found 10192 intra-atom interactions NBONDS: found 10182 intra-atom interactions NBONDS: found 10177 intra-atom interactions NBONDS: found 10189 intra-atom interactions NBONDS: found 10224 intra-atom interactions NBONDS: found 10206 intra-atom interactions NBONDS: found 10182 intra-atom interactions NBONDS: found 10172 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=15879.871 E(kin)=6204.169 temperature=3074.426 | | Etotal =9675.702 grad(E)=95.763 E(BOND)=1978.215 E(ANGL)=3174.304 | | E(DIHE)=0.000 E(IMPR)=1683.928 E(VDW )=267.617 E(CDIH)=372.036 | | E(NOE )=2040.129 E(PLAN)=159.473 | ------------------------------------------------------------------------------- NBONDS: found 10196 intra-atom interactions NBONDS: found 10190 intra-atom interactions NBONDS: found 10201 intra-atom interactions NBONDS: found 10215 intra-atom interactions NBONDS: found 10212 intra-atom interactions NBONDS: found 10180 intra-atom interactions NBONDS: found 10203 intra-atom interactions NBONDS: found 10189 intra-atom interactions NBONDS: found 10176 intra-atom interactions NBONDS: found 10187 intra-atom interactions NBONDS: found 10175 intra-atom interactions NBONDS: found 10138 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=15548.235 E(kin)=6089.183 temperature=3017.446 | | Etotal =9459.052 grad(E)=88.192 E(BOND)=1806.677 E(ANGL)=3140.162 | | E(DIHE)=0.000 E(IMPR)=1440.232 E(VDW )=108.303 E(CDIH)=185.090 | | E(NOE )=2558.227 E(PLAN)=220.361 | ------------------------------------------------------------------------------- NBONDS: found 10192 intra-atom interactions NBONDS: found 10250 intra-atom interactions NBONDS: found 10183 intra-atom interactions NBONDS: found 10161 intra-atom interactions NBONDS: found 10173 intra-atom interactions NBONDS: found 10141 intra-atom interactions NBONDS: found 10113 intra-atom interactions NBONDS: found 10103 intra-atom interactions NBONDS: found 10122 intra-atom interactions NBONDS: found 10112 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=15524.240 E(kin)=5894.050 temperature=2920.749 | | Etotal =9630.189 grad(E)=91.530 E(BOND)=1967.137 E(ANGL)=3103.143 | | E(DIHE)=0.000 E(IMPR)=1495.991 E(VDW )=147.574 E(CDIH)=283.193 | | E(NOE )=2449.798 E(PLAN)=183.354 | ------------------------------------------------------------------------------- NBONDS: found 10144 intra-atom interactions NBONDS: found 10161 intra-atom interactions NBONDS: found 10210 intra-atom interactions NBONDS: found 10230 intra-atom interactions NBONDS: found 10205 intra-atom interactions NBONDS: found 10267 intra-atom interactions NBONDS: found 10301 intra-atom interactions NBONDS: found 10273 intra-atom interactions NBONDS: found 10235 intra-atom interactions NBONDS: found 10277 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=15651.720 E(kin)=6105.528 temperature=3025.545 | | Etotal =9546.192 grad(E)=90.567 E(BOND)=1990.766 E(ANGL)=3053.719 | | E(DIHE)=0.000 E(IMPR)=1576.316 E(VDW )=204.037 E(CDIH)=258.674 | | E(NOE )=2248.223 E(PLAN)=214.456 | ------------------------------------------------------------------------------- NBONDS: found 10279 intra-atom interactions NBONDS: found 10285 intra-atom interactions NBONDS: found 10290 intra-atom interactions NBONDS: found 10257 intra-atom interactions NBONDS: found 10247 intra-atom interactions NBONDS: found 10206 intra-atom interactions NBONDS: found 10206 intra-atom interactions NBONDS: found 10236 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=15454.707 E(kin)=6111.465 temperature=3028.488 | | Etotal =9343.242 grad(E)=90.260 E(BOND)=1867.018 E(ANGL)=3065.583 | | E(DIHE)=0.000 E(IMPR)=1556.467 E(VDW )=147.763 E(CDIH)=301.381 | | E(NOE )=2231.130 E(PLAN)=173.901 | ------------------------------------------------------------------------------- NBONDS: found 10235 intra-atom interactions NBONDS: found 10206 intra-atom interactions NBONDS: found 10220 intra-atom interactions NBONDS: found 10167 intra-atom interactions NBONDS: found 10138 intra-atom interactions CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> constraints inter (all) (all) weights * 0.2 dihe 0.2 impr 0.2 vdw 0.01 end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> parameter nbonds repel=0.9 end end X-PLOR> dynamics verlet DYNAmics> nstep=$nstep1 time=$high_timestep iasvel=current firstt=$init_t DYNAmics> tcoup=true tbath=$init_t nprint=100 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-2 MAKINB: mode -2 found 728 exclusions and 0 interactions(1-4) NBONDS: found 10092 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=16942.201 E(kin)=6212.617 temperature=3078.613 | | Etotal =10729.583 grad(E)=93.549 E(BOND)=1828.471 E(ANGL)=2996.443 | | E(DIHE)=0.000 E(IMPR)=2981.380 E(VDW )=268.394 E(CDIH)=275.034 | | E(NOE )=2149.941 E(PLAN)=229.921 | ------------------------------------------------------------------------------- NBONDS: found 10074 intra-atom interactions NBONDS: found 10089 intra-atom interactions NBONDS: found 10108 intra-atom interactions NBONDS: found 10132 intra-atom interactions NBONDS: found 10171 intra-atom interactions NBONDS: found 10209 intra-atom interactions NBONDS: found 10271 intra-atom interactions NBONDS: found 10333 intra-atom interactions NBONDS: found 10360 intra-atom interactions NBONDS: found 10416 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=15796.385 E(kin)=6206.742 temperature=3075.701 | | Etotal =9589.644 grad(E)=95.572 E(BOND)=2052.280 E(ANGL)=3090.195 | | E(DIHE)=0.000 E(IMPR)=1723.601 E(VDW )=310.854 E(CDIH)=269.515 | | E(NOE )=1956.616 E(PLAN)=186.582 | ------------------------------------------------------------------------------- NBONDS: found 10464 intra-atom interactions NBONDS: found 10506 intra-atom interactions NBONDS: found 10516 intra-atom interactions NBONDS: found 10563 intra-atom interactions NBONDS: found 10590 intra-atom interactions NBONDS: found 10634 intra-atom interactions NBONDS: found 10707 intra-atom interactions NBONDS: found 10740 intra-atom interactions NBONDS: found 10760 intra-atom interactions NBONDS: found 10763 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=15443.813 E(kin)=5955.392 temperature=2951.147 | | Etotal =9488.420 grad(E)=91.777 E(BOND)=1987.476 E(ANGL)=3030.678 | | E(DIHE)=0.000 E(IMPR)=1686.116 E(VDW )=335.910 E(CDIH)=309.903 | | E(NOE )=2017.043 E(PLAN)=121.294 | ------------------------------------------------------------------------------- NBONDS: found 10793 intra-atom interactions NBONDS: found 10812 intra-atom interactions NBONDS: found 10819 intra-atom interactions NBONDS: found 10879 intra-atom interactions NBONDS: found 10906 intra-atom interactions NBONDS: found 10941 intra-atom interactions NBONDS: found 11022 intra-atom interactions NBONDS: found 11035 intra-atom interactions NBONDS: found 11074 intra-atom interactions NBONDS: found 11077 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=15320.466 E(kin)=6104.916 temperature=3025.242 | | Etotal =9215.550 grad(E)=91.592 E(BOND)=1780.005 E(ANGL)=2857.280 | | E(DIHE)=0.000 E(IMPR)=1569.807 E(VDW )=361.850 E(CDIH)=302.811 | | E(NOE )=2226.974 E(PLAN)=116.823 | ------------------------------------------------------------------------------- NBONDS: found 11102 intra-atom interactions NBONDS: found 11111 intra-atom interactions NBONDS: found 11074 intra-atom interactions NBONDS: found 11106 intra-atom interactions NBONDS: found 11160 intra-atom interactions NBONDS: found 11160 intra-atom interactions NBONDS: found 11207 intra-atom interactions NBONDS: found 11210 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=15121.055 E(kin)=6092.657 temperature=3019.167 | | Etotal =9028.398 grad(E)=91.061 E(BOND)=2166.080 E(ANGL)=2627.666 | | E(DIHE)=0.000 E(IMPR)=1256.565 E(VDW )=365.361 E(CDIH)=250.105 | | E(NOE )=2184.265 E(PLAN)=178.356 | ------------------------------------------------------------------------------- NBONDS: found 11269 intra-atom interactions NBONDS: found 11253 intra-atom interactions NBONDS: found 11254 intra-atom interactions NBONDS: found 11291 intra-atom interactions NBONDS: found 11363 intra-atom interactions NBONDS: found 11420 intra-atom interactions NBONDS: found 11410 intra-atom interactions NBONDS: found 11349 intra-atom interactions NBONDS: found 11341 intra-atom interactions NBONDS: found 11334 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=14658.380 E(kin)=6329.653 temperature=3136.609 | | Etotal =8328.727 grad(E)=84.932 E(BOND)=1796.012 E(ANGL)=2557.666 | | E(DIHE)=0.000 E(IMPR)=1225.844 E(VDW )=364.438 E(CDIH)=220.539 | | E(NOE )=2021.082 E(PLAN)=143.148 | ------------------------------------------------------------------------------- NBONDS: found 11299 intra-atom interactions NBONDS: found 11297 intra-atom interactions NBONDS: found 11357 intra-atom interactions NBONDS: found 11388 intra-atom interactions NBONDS: found 11420 intra-atom interactions NBONDS: found 11442 intra-atom interactions NBONDS: found 11543 intra-atom interactions NBONDS: found 11581 intra-atom interactions NBONDS: found 11625 intra-atom interactions NBONDS: found 11636 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=14709.689 E(kin)=6109.686 temperature=3027.606 | | Etotal =8600.004 grad(E)=88.465 E(BOND)=1939.947 E(ANGL)=2834.021 | | E(DIHE)=0.000 E(IMPR)=1024.989 E(VDW )=384.603 E(CDIH)=255.925 | | E(NOE )=2028.287 E(PLAN)=132.231 | ------------------------------------------------------------------------------- NBONDS: found 11592 intra-atom interactions NBONDS: found 11577 intra-atom interactions NBONDS: found 11669 intra-atom interactions NBONDS: found 11676 intra-atom interactions NBONDS: found 11725 intra-atom interactions NBONDS: found 11739 intra-atom interactions NBONDS: found 11790 intra-atom interactions NBONDS: found 11794 intra-atom interactions NBONDS: found 11782 intra-atom interactions NBONDS: found 11830 intra-atom interactions NBONDS: found 11935 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=14398.486 E(kin)=6214.220 temperature=3079.407 | | Etotal =8184.266 grad(E)=85.924 E(BOND)=1882.943 E(ANGL)=2556.461 | | E(DIHE)=0.000 E(IMPR)=922.185 E(VDW )=388.045 E(CDIH)=260.550 | | E(NOE )=2025.676 E(PLAN)=148.407 | ------------------------------------------------------------------------------- NBONDS: found 11976 intra-atom interactions NBONDS: found 12022 intra-atom interactions NBONDS: found 12034 intra-atom interactions NBONDS: found 12082 intra-atom interactions NBONDS: found 12151 intra-atom interactions CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> constraints inter (all) (all) weights * 0.4 dihe 0.4 impr 0.4 vdw 0.003 end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> parameter nbonds nbxmod=-3 end end X-PLOR> dynamics verlet DYNAmics> nstep=$nstep2 time=$high_timestep iasvel=current firstt=$init_t DYNAmics> tcoup=true tbath=$init_t nprint=100 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 10897 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=19500.685 E(kin)=6252.385 temperature=3098.319 | | Etotal =13248.300 grad(E)=175.213 E(BOND)=3772.250 E(ANGL)=5110.014 | | E(DIHE)=0.000 E(IMPR)=1717.247 E(VDW )=72.909 E(CDIH)=322.697 | | E(NOE )=2085.331 E(PLAN)=167.852 | ------------------------------------------------------------------------------- NBONDS: found 10978 intra-atom interactions NBONDS: found 11048 intra-atom interactions NBONDS: found 11154 intra-atom interactions NBONDS: found 11169 intra-atom interactions NBONDS: found 11218 intra-atom interactions NBONDS: found 11345 intra-atom interactions NBONDS: found 11352 intra-atom interactions NBONDS: found 11431 intra-atom interactions NBONDS: found 11432 intra-atom interactions NBONDS: found 11492 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=15659.955 E(kin)=6435.540 temperature=3189.080 | | Etotal =9224.414 grad(E)=126.508 E(BOND)=2207.984 E(ANGL)=3069.565 | | E(DIHE)=0.000 E(IMPR)=1093.833 E(VDW )=85.938 E(CDIH)=370.390 | | E(NOE )=2196.364 E(PLAN)=200.340 | ------------------------------------------------------------------------------- NBONDS: found 11567 intra-atom interactions NBONDS: found 11590 intra-atom interactions NBONDS: found 11592 intra-atom interactions NBONDS: found 11562 intra-atom interactions NBONDS: found 11575 intra-atom interactions NBONDS: found 11631 intra-atom interactions NBONDS: found 11753 intra-atom interactions NBONDS: found 11848 intra-atom interactions NBONDS: found 11933 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=15038.259 E(kin)=5853.688 temperature=2900.748 | | Etotal =9184.572 grad(E)=128.007 E(BOND)=2228.093 E(ANGL)=3236.870 | | E(DIHE)=0.000 E(IMPR)=1062.714 E(VDW )=92.676 E(CDIH)=242.816 | | E(NOE )=2151.996 E(PLAN)=169.407 | ------------------------------------------------------------------------------- NBONDS: found 11978 intra-atom interactions NBONDS: found 12038 intra-atom interactions NBONDS: found 12067 intra-atom interactions NBONDS: found 12069 intra-atom interactions NBONDS: found 12097 intra-atom interactions NBONDS: found 12165 intra-atom interactions NBONDS: found 12182 intra-atom interactions NBONDS: found 12267 intra-atom interactions NBONDS: found 12303 intra-atom interactions NBONDS: found 12307 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=14995.422 E(kin)=6026.426 temperature=2986.347 | | Etotal =8968.997 grad(E)=130.816 E(BOND)=2022.193 E(ANGL)=3147.947 | | E(DIHE)=0.000 E(IMPR)=1028.407 E(VDW )=98.916 E(CDIH)=362.279 | | E(NOE )=2151.826 E(PLAN)=157.429 | ------------------------------------------------------------------------------- NBONDS: found 12352 intra-atom interactions NBONDS: found 12422 intra-atom interactions NBONDS: found 12453 intra-atom interactions NBONDS: found 12500 intra-atom interactions NBONDS: found 12516 intra-atom interactions NBONDS: found 12477 intra-atom interactions NBONDS: found 12494 intra-atom interactions NBONDS: found 12487 intra-atom interactions NBONDS: found 12461 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=15239.114 E(kin)=5903.080 temperature=2925.224 | | Etotal =9336.034 grad(E)=134.996 E(BOND)=2286.992 E(ANGL)=3077.624 | | E(DIHE)=0.000 E(IMPR)=1124.436 E(VDW )=105.666 E(CDIH)=373.226 | | E(NOE )=2196.272 E(PLAN)=171.818 | ------------------------------------------------------------------------------- NBONDS: found 12462 intra-atom interactions NBONDS: found 12447 intra-atom interactions NBONDS: found 12441 intra-atom interactions NBONDS: found 12421 intra-atom interactions NBONDS: found 12460 intra-atom interactions NBONDS: found 12512 intra-atom interactions NBONDS: found 12509 intra-atom interactions NBONDS: found 12584 intra-atom interactions NBONDS: found 12619 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=15274.496 E(kin)=5820.601 temperature=2884.352 | | Etotal =9453.896 grad(E)=135.187 E(BOND)=2182.186 E(ANGL)=3312.650 | | E(DIHE)=0.000 E(IMPR)=979.501 E(VDW )=111.407 E(CDIH)=262.196 | | E(NOE )=2483.155 E(PLAN)=122.800 | ------------------------------------------------------------------------------- NBONDS: found 12603 intra-atom interactions NBONDS: found 12613 intra-atom interactions NBONDS: found 12575 intra-atom interactions NBONDS: found 12675 intra-atom interactions NBONDS: found 12680 intra-atom interactions NBONDS: found 12684 intra-atom interactions NBONDS: found 12675 intra-atom interactions NBONDS: found 12652 intra-atom interactions NBONDS: found 12662 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=15270.949 E(kin)=6087.855 temperature=3016.788 | | Etotal =9183.094 grad(E)=127.643 E(BOND)=2209.116 E(ANGL)=3234.132 | | E(DIHE)=0.000 E(IMPR)=871.730 E(VDW )=114.252 E(CDIH)=378.364 | | E(NOE )=2287.737 E(PLAN)=87.763 | ------------------------------------------------------------------------------- NBONDS: found 12643 intra-atom interactions NBONDS: found 12537 intra-atom interactions NBONDS: found 12527 intra-atom interactions NBONDS: found 12522 intra-atom interactions NBONDS: found 12545 intra-atom interactions NBONDS: found 12603 intra-atom interactions NBONDS: found 12647 intra-atom interactions NBONDS: found 12674 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=15333.410 E(kin)=5975.993 temperature=2961.355 | | Etotal =9357.417 grad(E)=129.176 E(BOND)=2111.273 E(ANGL)=3208.390 | | E(DIHE)=0.000 E(IMPR)=929.046 E(VDW )=117.018 E(CDIH)=338.124 | | E(NOE )=2554.219 E(PLAN)=99.346 | ------------------------------------------------------------------------------- NBONDS: found 12712 intra-atom interactions NBONDS: found 12680 intra-atom interactions NBONDS: found 12680 intra-atom interactions NBONDS: found 12684 intra-atom interactions NBONDS: found 12626 intra-atom interactions NBONDS: found 12576 intra-atom interactions NBONDS: found 12550 intra-atom interactions NBONDS: found 12522 intra-atom interactions NBONDS: found 12537 intra-atom interactions --------------- step= 800 at 1.60000 ps -------------------------------- | E(kin)+E(total)=15397.840 E(kin)=6060.808 temperature=3003.385 | | Etotal =9337.032 grad(E)=132.538 E(BOND)=2106.373 E(ANGL)=3423.138 | | E(DIHE)=0.000 E(IMPR)=869.709 E(VDW )=113.528 E(CDIH)=473.622 | | E(NOE )=2267.094 E(PLAN)=83.567 | ------------------------------------------------------------------------------- NBONDS: found 12535 intra-atom interactions NBONDS: found 12528 intra-atom interactions NBONDS: found 12535 intra-atom interactions NBONDS: found 12488 intra-atom interactions NBONDS: found 12439 intra-atom interactions NBONDS: found 12426 intra-atom interactions NBONDS: found 12386 intra-atom interactions --------------- step= 900 at 1.80000 ps -------------------------------- | E(kin)+E(total)=15224.279 E(kin)=5998.741 temperature=2972.628 | | Etotal =9225.538 grad(E)=130.728 E(BOND)=2101.484 E(ANGL)=2952.265 | | E(DIHE)=0.000 E(IMPR)=1142.329 E(VDW )=102.667 E(CDIH)=436.430 | | E(NOE )=2429.000 E(PLAN)=61.363 | ------------------------------------------------------------------------------- NBONDS: found 12327 intra-atom interactions NBONDS: found 12299 intra-atom interactions NBONDS: found 12278 intra-atom interactions NBONDS: found 12291 intra-atom interactions NBONDS: found 12282 intra-atom interactions NBONDS: found 12234 intra-atom interactions NBONDS: found 12202 intra-atom interactions NBONDS: found 12228 intra-atom interactions --------------- step= 1000 at 2.00000 ps -------------------------------- | E(kin)+E(total)=15185.791 E(kin)=6155.171 temperature=3050.146 | | Etotal =9030.620 grad(E)=129.040 E(BOND)=2039.158 E(ANGL)=2835.916 | | E(DIHE)=0.000 E(IMPR)=862.085 E(VDW )=96.559 E(CDIH)=405.702 | | E(NOE )=2718.834 E(PLAN)=72.365 | ------------------------------------------------------------------------------- NBONDS: found 12169 intra-atom interactions NBONDS: found 12076 intra-atom interactions NBONDS: found 12050 intra-atom interactions NBONDS: found 11982 intra-atom interactions NBONDS: found 11957 intra-atom interactions NBONDS: found 11878 intra-atom interactions NBONDS: found 11787 intra-atom interactions NBONDS: found 11690 intra-atom interactions NBONDS: found 11645 intra-atom interactions --------------- step= 1100 at 2.20000 ps -------------------------------- | E(kin)+E(total)=14921.146 E(kin)=6186.544 temperature=3065.692 | | Etotal =8734.602 grad(E)=129.962 E(BOND)=1975.553 E(ANGL)=2829.292 | | E(DIHE)=0.000 E(IMPR)=995.249 E(VDW )=92.099 E(CDIH)=293.311 | | E(NOE )=2442.606 E(PLAN)=106.491 | ------------------------------------------------------------------------------- NBONDS: found 11565 intra-atom interactions NBONDS: found 11474 intra-atom interactions NBONDS: found 11331 intra-atom interactions NBONDS: found 11275 intra-atom interactions NBONDS: found 11233 intra-atom interactions NBONDS: found 11189 intra-atom interactions NBONDS: found 11219 intra-atom interactions NBONDS: found 11202 intra-atom interactions NBONDS: found 11154 intra-atom interactions NBONDS: found 11129 intra-atom interactions --------------- step= 1200 at 2.40000 ps -------------------------------- | E(kin)+E(total)=14189.505 E(kin)=6425.220 temperature=3183.966 | | Etotal =7764.285 grad(E)=127.476 E(BOND)=1803.116 E(ANGL)=2777.033 | | E(DIHE)=0.000 E(IMPR)=1104.587 E(VDW )=79.293 E(CDIH)=256.635 | | E(NOE )=1686.526 E(PLAN)=57.096 | ------------------------------------------------------------------------------- NBONDS: found 11104 intra-atom interactions NBONDS: found 11045 intra-atom interactions NBONDS: found 10980 intra-atom interactions NBONDS: found 10977 intra-atom interactions NBONDS: found 10958 intra-atom interactions NBONDS: found 10921 intra-atom interactions NBONDS: found 10911 intra-atom interactions NBONDS: found 10938 intra-atom interactions NBONDS: found 10924 intra-atom interactions NBONDS: found 10919 intra-atom interactions NBONDS: found 10915 intra-atom interactions NBONDS: found 10893 intra-atom interactions NBONDS: found 10935 intra-atom interactions --------------- step= 1300 at 2.60000 ps -------------------------------- | E(kin)+E(total)=13027.472 E(kin)=6356.375 temperature=3149.851 | | Etotal =6671.097 grad(E)=121.632 E(BOND)=1667.454 E(ANGL)=2459.365 | | E(DIHE)=0.000 E(IMPR)=767.441 E(VDW )=72.965 E(CDIH)=326.348 | | E(NOE )=1295.530 E(PLAN)=81.993 | ------------------------------------------------------------------------------- NBONDS: found 10859 intra-atom interactions NBONDS: found 10885 intra-atom interactions NBONDS: found 10860 intra-atom interactions NBONDS: found 10842 intra-atom interactions NBONDS: found 10781 intra-atom interactions NBONDS: found 10710 intra-atom interactions NBONDS: found 10641 intra-atom interactions NBONDS: found 10647 intra-atom interactions NBONDS: found 10645 intra-atom interactions NBONDS: found 10636 intra-atom interactions NBONDS: found 10600 intra-atom interactions NBONDS: found 10563 intra-atom interactions NBONDS: found 10552 intra-atom interactions NBONDS: found 10522 intra-atom interactions --------------- step= 1400 at 2.80000 ps -------------------------------- | E(kin)+E(total)=12596.257 E(kin)=5984.070 temperature=2965.358 | | Etotal =6612.186 grad(E)=119.196 E(BOND)=1859.973 E(ANGL)=2283.472 | | E(DIHE)=0.000 E(IMPR)=690.618 E(VDW )=65.023 E(CDIH)=159.463 | | E(NOE )=1499.400 E(PLAN)=54.237 | ------------------------------------------------------------------------------- NBONDS: found 10497 intra-atom interactions NBONDS: found 10455 intra-atom interactions NBONDS: found 10468 intra-atom interactions NBONDS: found 10444 intra-atom interactions NBONDS: found 10419 intra-atom interactions NBONDS: found 10409 intra-atom interactions NBONDS: found 10346 intra-atom interactions NBONDS: found 10282 intra-atom interactions NBONDS: found 10249 intra-atom interactions NBONDS: found 10200 intra-atom interactions NBONDS: found 10171 intra-atom interactions --------------- step= 1500 at 3.00000 ps -------------------------------- | E(kin)+E(total)=12264.330 E(kin)=6354.978 temperature=3149.158 | | Etotal =5909.352 grad(E)=119.743 E(BOND)=1797.955 E(ANGL)=2352.093 | | E(DIHE)=0.000 E(IMPR)=651.734 E(VDW )=54.945 E(CDIH)=101.197 | | E(NOE )=882.949 E(PLAN)=68.480 | ------------------------------------------------------------------------------- NBONDS: found 10152 intra-atom interactions NBONDS: found 10148 intra-atom interactions NBONDS: found 10127 intra-atom interactions NBONDS: found 10108 intra-atom interactions NBONDS: found 10057 intra-atom interactions NBONDS: found 10032 intra-atom interactions NBONDS: found 10042 intra-atom interactions NBONDS: found 10036 intra-atom interactions NBONDS: found 10011 intra-atom interactions NBONDS: found 9978 intra-atom interactions NBONDS: found 9952 intra-atom interactions NBONDS: found 9922 intra-atom interactions NBONDS: found 9868 intra-atom interactions NBONDS: found 9839 intra-atom interactions --------------- step= 1600 at 3.20000 ps -------------------------------- | E(kin)+E(total)=11500.118 E(kin)=6262.008 temperature=3103.088 | | Etotal =5238.109 grad(E)=112.606 E(BOND)=1647.175 E(ANGL)=1983.821 | | E(DIHE)=0.000 E(IMPR)=714.640 E(VDW )=51.235 E(CDIH)=61.029 | | E(NOE )=750.607 E(PLAN)=29.603 | ------------------------------------------------------------------------------- NBONDS: found 9843 intra-atom interactions NBONDS: found 9817 intra-atom interactions NBONDS: found 9759 intra-atom interactions NBONDS: found 9695 intra-atom interactions NBONDS: found 9676 intra-atom interactions NBONDS: found 9617 intra-atom interactions NBONDS: found 9618 intra-atom interactions NBONDS: found 9604 intra-atom interactions NBONDS: found 9621 intra-atom interactions NBONDS: found 9596 intra-atom interactions NBONDS: found 9606 intra-atom interactions NBONDS: found 9582 intra-atom interactions --------------- step= 1700 at 3.40000 ps -------------------------------- | E(kin)+E(total)=11263.345 E(kin)=5832.918 temperature=2890.456 | | Etotal =5430.427 grad(E)=116.249 E(BOND)=1743.710 E(ANGL)=2170.912 | | E(DIHE)=0.000 E(IMPR)=627.924 E(VDW )=47.125 E(CDIH)=79.073 | | E(NOE )=731.746 E(PLAN)=29.936 | ------------------------------------------------------------------------------- NBONDS: found 9570 intra-atom interactions NBONDS: found 9556 intra-atom interactions NBONDS: found 9534 intra-atom interactions NBONDS: found 9542 intra-atom interactions NBONDS: found 9549 intra-atom interactions NBONDS: found 9583 intra-atom interactions NBONDS: found 9579 intra-atom interactions NBONDS: found 9564 intra-atom interactions NBONDS: found 9568 intra-atom interactions NBONDS: found 9598 intra-atom interactions NBONDS: found 9655 intra-atom interactions NBONDS: found 9648 intra-atom interactions NBONDS: found 9602 intra-atom interactions NBONDS: found 9622 intra-atom interactions --------------- step= 1800 at 3.60000 ps -------------------------------- | E(kin)+E(total)=11489.902 E(kin)=5990.332 temperature=2968.461 | | Etotal =5499.570 grad(E)=117.583 E(BOND)=1656.869 E(ANGL)=2182.363 | | E(DIHE)=0.000 E(IMPR)=514.620 E(VDW )=46.622 E(CDIH)=74.766 | | E(NOE )=963.860 E(PLAN)=60.471 | ------------------------------------------------------------------------------- NBONDS: found 9580 intra-atom interactions NBONDS: found 9611 intra-atom interactions NBONDS: found 9637 intra-atom interactions NBONDS: found 9639 intra-atom interactions NBONDS: found 9620 intra-atom interactions NBONDS: found 9584 intra-atom interactions NBONDS: found 9570 intra-atom interactions NBONDS: found 9576 intra-atom interactions NBONDS: found 9556 intra-atom interactions NBONDS: found 9570 intra-atom interactions --------------- step= 1900 at 3.80000 ps -------------------------------- | E(kin)+E(total)=11607.587 E(kin)=6184.013 temperature=3064.438 | | Etotal =5423.574 grad(E)=115.050 E(BOND)=1652.790 E(ANGL)=2072.953 | | E(DIHE)=0.000 E(IMPR)=594.640 E(VDW )=46.086 E(CDIH)=61.237 | | E(NOE )=910.378 E(PLAN)=85.490 | ------------------------------------------------------------------------------- NBONDS: found 9581 intra-atom interactions NBONDS: found 9568 intra-atom interactions NBONDS: found 9566 intra-atom interactions NBONDS: found 9562 intra-atom interactions NBONDS: found 9513 intra-atom interactions NBONDS: found 9539 intra-atom interactions NBONDS: found 9580 intra-atom interactions NBONDS: found 9576 intra-atom interactions NBONDS: found 9597 intra-atom interactions --------------- step= 2000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=11734.789 E(kin)=5848.595 temperature=2898.225 | | Etotal =5886.194 grad(E)=121.425 E(BOND)=1797.441 E(ANGL)=2431.792 | | E(DIHE)=0.000 E(IMPR)=614.681 E(VDW )=49.517 E(CDIH)=77.521 | | E(NOE )=868.435 E(PLAN)=46.807 | ------------------------------------------------------------------------------- NBONDS: found 9555 intra-atom interactions NBONDS: found 9549 intra-atom interactions NBONDS: found 9551 intra-atom interactions NBONDS: found 9538 intra-atom interactions NBONDS: found 9527 intra-atom interactions NBONDS: found 9473 intra-atom interactions NBONDS: found 9465 intra-atom interactions NBONDS: found 9495 intra-atom interactions NBONDS: found 9512 intra-atom interactions --------------- step= 2100 at 4.20000 ps -------------------------------- | E(kin)+E(total)=11916.156 E(kin)=6220.451 temperature=3082.495 | | Etotal =5695.705 grad(E)=119.795 E(BOND)=1731.894 E(ANGL)=2245.295 | | E(DIHE)=0.000 E(IMPR)=653.836 E(VDW )=48.869 E(CDIH)=74.285 | | E(NOE )=861.229 E(PLAN)=80.297 | ------------------------------------------------------------------------------- NBONDS: found 9464 intra-atom interactions NBONDS: found 9501 intra-atom interactions NBONDS: found 9449 intra-atom interactions NBONDS: found 9466 intra-atom interactions NBONDS: found 9425 intra-atom interactions NBONDS: found 9302 intra-atom interactions NBONDS: found 9329 intra-atom interactions NBONDS: found 9310 intra-atom interactions --------------- step= 2200 at 4.40000 ps -------------------------------- | E(kin)+E(total)=11887.712 E(kin)=6002.294 temperature=2974.389 | | Etotal =5885.417 grad(E)=122.238 E(BOND)=1846.844 E(ANGL)=2325.595 | | E(DIHE)=0.000 E(IMPR)=614.903 E(VDW )=47.864 E(CDIH)=87.228 | | E(NOE )=909.116 E(PLAN)=53.868 | ------------------------------------------------------------------------------- NBONDS: found 9284 intra-atom interactions NBONDS: found 9242 intra-atom interactions NBONDS: found 9183 intra-atom interactions NBONDS: found 9183 intra-atom interactions NBONDS: found 9177 intra-atom interactions NBONDS: found 9198 intra-atom interactions NBONDS: found 9165 intra-atom interactions NBONDS: found 9180 intra-atom interactions NBONDS: found 9090 intra-atom interactions NBONDS: found 9065 intra-atom interactions --------------- step= 2300 at 4.60000 ps -------------------------------- | E(kin)+E(total)=11570.055 E(kin)=6147.774 temperature=3046.480 | | Etotal =5422.281 grad(E)=119.477 E(BOND)=1628.375 E(ANGL)=2182.527 | | E(DIHE)=0.000 E(IMPR)=521.157 E(VDW )=44.415 E(CDIH)=89.476 | | E(NOE )=886.525 E(PLAN)=69.806 | ------------------------------------------------------------------------------- NBONDS: found 9063 intra-atom interactions NBONDS: found 9054 intra-atom interactions NBONDS: found 9037 intra-atom interactions NBONDS: found 9056 intra-atom interactions NBONDS: found 9054 intra-atom interactions NBONDS: found 9098 intra-atom interactions NBONDS: found 9095 intra-atom interactions NBONDS: found 9076 intra-atom interactions NBONDS: found 9049 intra-atom interactions --------------- step= 2400 at 4.80000 ps -------------------------------- | E(kin)+E(total)=11704.304 E(kin)=6084.013 temperature=3014.884 | | Etotal =5620.291 grad(E)=122.652 E(BOND)=1757.550 E(ANGL)=2192.584 | | E(DIHE)=0.000 E(IMPR)=690.407 E(VDW )=41.916 E(CDIH)=83.237 | | E(NOE )=800.090 E(PLAN)=54.507 | ------------------------------------------------------------------------------- NBONDS: found 9030 intra-atom interactions NBONDS: found 9021 intra-atom interactions NBONDS: found 8996 intra-atom interactions NBONDS: found 8992 intra-atom interactions NBONDS: found 8985 intra-atom interactions NBONDS: found 8940 intra-atom interactions NBONDS: found 8969 intra-atom interactions NBONDS: found 8969 intra-atom interactions --------------- step= 2500 at 5.00000 ps -------------------------------- | E(kin)+E(total)=11506.331 E(kin)=5919.879 temperature=2933.549 | | Etotal =5586.452 grad(E)=121.298 E(BOND)=1855.122 E(ANGL)=2089.104 | | E(DIHE)=0.000 E(IMPR)=670.806 E(VDW )=43.221 E(CDIH)=95.926 | | E(NOE )=792.678 E(PLAN)=39.594 | ------------------------------------------------------------------------------- NBONDS: found 8977 intra-atom interactions NBONDS: found 8972 intra-atom interactions NBONDS: found 8940 intra-atom interactions NBONDS: found 8953 intra-atom interactions NBONDS: found 9000 intra-atom interactions NBONDS: found 8991 intra-atom interactions NBONDS: found 8963 intra-atom interactions --------------- step= 2600 at 5.20000 ps -------------------------------- | E(kin)+E(total)=11914.784 E(kin)=6087.155 temperature=3016.441 | | Etotal =5827.629 grad(E)=121.220 E(BOND)=1900.929 E(ANGL)=2273.167 | | E(DIHE)=0.000 E(IMPR)=555.931 E(VDW )=48.911 E(CDIH)=95.557 | | E(NOE )=887.247 E(PLAN)=65.887 | ------------------------------------------------------------------------------- NBONDS: found 9034 intra-atom interactions NBONDS: found 9049 intra-atom interactions NBONDS: found 9092 intra-atom interactions NBONDS: found 9088 intra-atom interactions NBONDS: found 9060 intra-atom interactions NBONDS: found 9062 intra-atom interactions NBONDS: found 9099 intra-atom interactions NBONDS: found 9143 intra-atom interactions --------------- step= 2700 at 5.40000 ps -------------------------------- | E(kin)+E(total)=11836.039 E(kin)=5967.018 temperature=2956.908 | | Etotal =5869.021 grad(E)=123.772 E(BOND)=1748.044 E(ANGL)=2343.869 | | E(DIHE)=0.000 E(IMPR)=699.972 E(VDW )=47.503 E(CDIH)=115.536 | | E(NOE )=863.493 E(PLAN)=50.604 | ------------------------------------------------------------------------------- NBONDS: found 9138 intra-atom interactions NBONDS: found 9151 intra-atom interactions NBONDS: found 9138 intra-atom interactions NBONDS: found 9145 intra-atom interactions NBONDS: found 9110 intra-atom interactions NBONDS: found 9116 intra-atom interactions NBONDS: found 9116 intra-atom interactions NBONDS: found 9066 intra-atom interactions --------------- step= 2800 at 5.60000 ps -------------------------------- | E(kin)+E(total)=11688.969 E(kin)=6015.610 temperature=2980.987 | | Etotal =5673.359 grad(E)=125.884 E(BOND)=1839.919 E(ANGL)=2221.612 | | E(DIHE)=0.000 E(IMPR)=575.053 E(VDW )=44.522 E(CDIH)=124.548 | | E(NOE )=837.011 E(PLAN)=30.695 | ------------------------------------------------------------------------------- NBONDS: found 9047 intra-atom interactions NBONDS: found 9027 intra-atom interactions NBONDS: found 9019 intra-atom interactions NBONDS: found 9040 intra-atom interactions NBONDS: found 9060 intra-atom interactions NBONDS: found 9117 intra-atom interactions NBONDS: found 9131 intra-atom interactions NBONDS: found 9124 intra-atom interactions NBONDS: found 9169 intra-atom interactions --------------- step= 2900 at 5.80000 ps -------------------------------- | E(kin)+E(total)=11615.084 E(kin)=6119.846 temperature=3032.641 | | Etotal =5495.238 grad(E)=121.314 E(BOND)=1824.762 E(ANGL)=2106.783 | | E(DIHE)=0.000 E(IMPR)=662.706 E(VDW )=42.860 E(CDIH)=89.935 | | E(NOE )=726.883 E(PLAN)=41.308 | ------------------------------------------------------------------------------- NBONDS: found 9158 intra-atom interactions NBONDS: found 9173 intra-atom interactions NBONDS: found 9170 intra-atom interactions NBONDS: found 9182 intra-atom interactions NBONDS: found 9199 intra-atom interactions NBONDS: found 9177 intra-atom interactions NBONDS: found 9175 intra-atom interactions NBONDS: found 9167 intra-atom interactions --------------- step= 3000 at 6.00000 ps -------------------------------- | E(kin)+E(total)=11623.797 E(kin)=6113.936 temperature=3029.712 | | Etotal =5509.861 grad(E)=124.236 E(BOND)=1705.553 E(ANGL)=2313.870 | | E(DIHE)=0.000 E(IMPR)=694.979 E(VDW )=38.331 E(CDIH)=75.537 | | E(NOE )=623.107 E(PLAN)=58.484 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> constraints inter (all) (all) weights * 1 dihe 1 impr 1 vdw 0.003 end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep1 time=$high_timestep iasvel=current firstt=$init_t DYNAmics> tcoup=true tbath=$init_t nprint=100 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 9127 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=18695.400 E(kin)=6113.936 temperature=3029.712 | | Etotal =12581.464 grad(E)=306.414 E(BOND)=4263.882 E(ANGL)=5784.676 | | E(DIHE)=0.000 E(IMPR)=1737.447 E(VDW )=38.331 E(CDIH)=75.537 | | E(NOE )=623.107 E(PLAN)=58.484 | ------------------------------------------------------------------------------- NBONDS: found 9132 intra-atom interactions NBONDS: found 9147 intra-atom interactions NBONDS: found 9149 intra-atom interactions NBONDS: found 9081 intra-atom interactions NBONDS: found 9049 intra-atom interactions NBONDS: found 9044 intra-atom interactions NBONDS: found 9024 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=13159.441 E(kin)=6398.764 temperature=3170.856 | | Etotal =6760.676 grad(E)=213.428 E(BOND)=2292.109 E(ANGL)=2859.484 | | E(DIHE)=0.000 E(IMPR)=773.205 E(VDW )=35.565 E(CDIH)=90.393 | | E(NOE )=663.698 E(PLAN)=46.222 | ------------------------------------------------------------------------------- NBONDS: found 9001 intra-atom interactions NBONDS: found 9010 intra-atom interactions NBONDS: found 9040 intra-atom interactions NBONDS: found 9040 intra-atom interactions NBONDS: found 9056 intra-atom interactions NBONDS: found 9060 intra-atom interactions NBONDS: found 9104 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=12292.103 E(kin)=6105.105 temperature=3025.336 | | Etotal =6186.997 grad(E)=216.805 E(BOND)=2042.587 E(ANGL)=2590.533 | | E(DIHE)=0.000 E(IMPR)=833.882 E(VDW )=36.899 E(CDIH)=94.159 | | E(NOE )=555.444 E(PLAN)=33.494 | ------------------------------------------------------------------------------- NBONDS: found 9162 intra-atom interactions NBONDS: found 9147 intra-atom interactions NBONDS: found 9119 intra-atom interactions NBONDS: found 9112 intra-atom interactions NBONDS: found 9122 intra-atom interactions NBONDS: found 9119 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=12027.773 E(kin)=5997.669 temperature=2972.097 | | Etotal =6030.103 grad(E)=210.863 E(BOND)=2074.575 E(ANGL)=2501.737 | | E(DIHE)=0.000 E(IMPR)=772.017 E(VDW )=33.322 E(CDIH)=124.591 | | E(NOE )=488.483 E(PLAN)=35.378 | ------------------------------------------------------------------------------- NBONDS: found 9176 intra-atom interactions NBONDS: found 9162 intra-atom interactions NBONDS: found 9179 intra-atom interactions NBONDS: found 9149 intra-atom interactions NBONDS: found 9119 intra-atom interactions NBONDS: found 9105 intra-atom interactions NBONDS: found 9034 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=11985.506 E(kin)=6037.272 temperature=2991.722 | | Etotal =5948.233 grad(E)=207.202 E(BOND)=1977.635 E(ANGL)=2556.976 | | E(DIHE)=0.000 E(IMPR)=737.744 E(VDW )=33.492 E(CDIH)=69.857 | | E(NOE )=548.199 E(PLAN)=24.331 | ------------------------------------------------------------------------------- NBONDS: found 9041 intra-atom interactions NBONDS: found 9009 intra-atom interactions NBONDS: found 9021 intra-atom interactions NBONDS: found 9042 intra-atom interactions NBONDS: found 9054 intra-atom interactions NBONDS: found 9084 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=11993.578 E(kin)=6230.450 temperature=3087.450 | | Etotal =5763.127 grad(E)=209.344 E(BOND)=1972.041 E(ANGL)=2489.591 | | E(DIHE)=0.000 E(IMPR)=710.394 E(VDW )=34.658 E(CDIH)=64.873 | | E(NOE )=437.083 E(PLAN)=54.487 | ------------------------------------------------------------------------------- NBONDS: found 9042 intra-atom interactions NBONDS: found 9047 intra-atom interactions NBONDS: found 9017 intra-atom interactions NBONDS: found 9040 intra-atom interactions NBONDS: found 9041 intra-atom interactions NBONDS: found 9034 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=12075.870 E(kin)=5969.625 temperature=2958.200 | | Etotal =6106.245 grad(E)=208.364 E(BOND)=2056.258 E(ANGL)=2599.255 | | E(DIHE)=0.000 E(IMPR)=765.190 E(VDW )=34.308 E(CDIH)=107.933 | | E(NOE )=525.932 E(PLAN)=17.368 | ------------------------------------------------------------------------------- NBONDS: found 9037 intra-atom interactions NBONDS: found 9013 intra-atom interactions NBONDS: found 9043 intra-atom interactions NBONDS: found 9057 intra-atom interactions NBONDS: found 9062 intra-atom interactions NBONDS: found 9069 intra-atom interactions NBONDS: found 9074 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=12115.264 E(kin)=5875.363 temperature=2911.489 | | Etotal =6239.901 grad(E)=207.489 E(BOND)=2154.445 E(ANGL)=2618.440 | | E(DIHE)=0.000 E(IMPR)=680.562 E(VDW )=36.219 E(CDIH)=107.685 | | E(NOE )=606.510 E(PLAN)=36.041 | ------------------------------------------------------------------------------- NBONDS: found 9108 intra-atom interactions NBONDS: found 9049 intra-atom interactions NBONDS: found 9008 intra-atom interactions NBONDS: found 8957 intra-atom interactions CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> if ($image=1) then NEXTCD: condition evaluated as false X-PLOR> vector do (store7=x) (all) ! Store first image in stores. X-PLOR> vector do (store8=y) (all) X-PLOR> vector do (store9=z) (all) X-PLOR> vector do (store4=vx) (all) X-PLOR> vector do (store5=vy) (all) X-PLOR> vector do (store6=vz) (all) X-PLOR> end if X-PLOR> X-PLOR>end loop imag X-PLOR>for $image in (1 -1) loop imag X-PLOR> X-PLOR> coordinates initialize end X-PLOR> coordinates X-PLOR>REMARK FILENAME="/csb/pbm/0/dcs/ws/xplor/italy2/dg.pdb" X-PLOR>REMARK DATE:16-Aug-96 18:13:27 created by user: X-PLOR>ATOM 1 P GUA 1 10.530 3.172 10.479 1.00 0.00 A X-PLOR>ATOM 2 O1P GUA 1 13.528 5.873 7.438 1.00 0.00 A X-PLOR>ATOM 3 O2P GUA 1 11.816 2.948 10.289 1.00 0.00 A X-PLOR>ATOM 4 O5' GUA 1 12.472 4.227 7.177 1.00 0.00 A X-PLOR>ATOM 5 H5T GUA 1 14.441 6.006 6.393 1.00 0.00 A X-PLOR>ATOM 6 O5T GUA 1 12.177 5.733 8.450 1.00 0.00 A X-PLOR>ATOM 7 C5' GUA 1 12.283 3.834 6.350 1.00 0.00 A X-PLOR>ATOM 8 H5' GUA 1 10.967 5.301 6.817 1.00 0.00 A X-PLOR>ATOM 9 H5'' GUA 1 10.098 5.818 5.926 1.00 0.00 A X-PLOR>ATOM 10 C4' GUA 1 10.467 3.984 7.003 1.00 0.00 A X-PLOR>ATOM 11 H4' GUA 1 9.587 4.593 7.454 1.00 0.00 A X-PLOR>ATOM 12 O4' GUA 1 9.298 4.104 6.125 1.00 0.00 A X-PLOR>ATOM 13 C1' GUA 1 10.696 5.010 4.527 1.00 0.00 A X-PLOR>ATOM 14 H1' GUA 1 11.172 4.815 4.761 1.00 0.00 A X-PLOR>ATOM 15 N9 GUA 1 12.552 1.714 4.773 1.00 0.00 A X-PLOR>ATOM 16 C4 GUA 1 13.524 3.560 3.042 1.00 0.00 A X-PLOR>ATOM 17 N3 GUA 1 11.079 4.077 3.718 1.00 0.00 A X-PLOR>ATOM 18 C2 GUA 1 10.228 3.917 3.137 1.00 0.00 A X-PLOR>ATOM 19 N2 GUA 1 11.679 1.191 3.259 1.00 0.00 A X-PLOR>ATOM 20 H21 GUA 1 10.951 -1.153 4.294 1.00 0.00 A X-PLOR>ATOM 21 H22 GUA 1 10.995 1.134 2.709 1.00 0.00 A X-PLOR>ATOM 22 N1 GUA 1 11.145 3.355 1.497 1.00 0.00 A X-PLOR>ATOM 23 H1 GUA 1 10.315 2.079 1.408 1.00 0.00 A X-PLOR>ATOM 24 C6 GUA 1 11.700 3.572 1.984 1.00 0.00 A X-PLOR>ATOM 25 O6 GUA 1 9.636 4.729 1.768 1.00 0.00 A X-PLOR>ATOM 26 C5 GUA 1 11.992 3.962 2.802 1.00 0.00 A X-PLOR>ATOM 27 N7 GUA 1 12.720 3.367 3.205 1.00 0.00 A X-PLOR>ATOM 28 C8 GUA 1 12.198 3.524 4.445 1.00 0.00 A X-PLOR>ATOM 29 H8 GUA 1 11.299 5.238 3.223 1.00 0.00 A X-PLOR>ATOM 30 C2' GUA 1 10.277 3.392 5.834 1.00 0.00 A X-PLOR>ATOM 31 H2' GUA 1 9.420 3.320 4.732 1.00 0.00 A X-PLOR>ATOM 32 O2' GUA 1 9.785 2.969 6.111 1.00 0.00 A X-PLOR>ATOM 33 HO2' GUA 1 10.956 3.827 4.975 1.00 0.00 A X-PLOR>ATOM 34 C3' GUA 1 10.651 4.415 5.376 1.00 0.00 A X-PLOR>ATOM 35 H3' GUA 1 8.785 3.455 5.418 1.00 0.00 A X-PLOR>ATOM 36 O3' GUA 1 10.692 2.567 6.579 1.00 0.00 A X-PLOR>ATOM 37 P GUA 2 9.197 2.195 8.567 1.00 0.00 A X-PLOR>ATOM 38 O1P GUA 2 10.982 2.130 7.459 1.00 0.00 A X-PLOR>ATOM 39 O2P GUA 2 11.573 1.404 7.353 1.00 0.00 A X-PLOR>ATOM 40 O5' GUA 2 11.152 0.084 5.621 1.00 0.00 A X-PLOR>ATOM 41 C5' GUA 2 9.405 2.177 6.929 1.00 0.00 A X-PLOR>ATOM 42 H5' GUA 2 10.455 1.763 5.789 1.00 0.00 A X-PLOR>ATOM 43 H5'' GUA 2 9.171 1.518 5.741 1.00 0.00 A X-PLOR>ATOM 44 C4' GUA 2 8.245 1.790 6.058 1.00 0.00 A X-PLOR>ATOM 45 H4' GUA 2 9.566 1.602 5.702 1.00 0.00 A X-PLOR>ATOM 46 O4' GUA 2 10.139 -0.113 4.746 1.00 0.00 A X-PLOR>ATOM 47 C1' GUA 2 9.383 -0.041 5.159 1.00 0.00 A X-PLOR>ATOM 48 H1' GUA 2 10.273 0.095 3.879 1.00 0.00 A X-PLOR>ATOM 49 N9 GUA 2 10.403 0.494 4.424 1.00 0.00 A X-PLOR>ATOM 50 C4 GUA 2 8.964 1.009 4.447 1.00 0.00 A X-PLOR>ATOM 51 N3 GUA 2 9.512 2.802 1.907 1.00 0.00 A X-PLOR>ATOM 52 C2 GUA 2 10.062 1.905 1.038 1.00 0.00 A X-PLOR>ATOM 53 N2 GUA 2 9.369 0.182 2.210 1.00 0.00 A X-PLOR>ATOM 54 H21 GUA 2 8.335 0.593 2.184 1.00 0.00 A X-PLOR>ATOM 55 H22 GUA 2 8.833 -0.460 1.148 1.00 0.00 A X-PLOR>ATOM 56 N1 GUA 2 8.999 3.066 0.559 1.00 0.00 A X-PLOR>ATOM 57 H1 GUA 2 8.415 1.024 0.389 1.00 0.00 A X-PLOR>ATOM 58 C6 GUA 2 8.477 3.338 2.340 1.00 0.00 A X-PLOR>ATOM 59 O6 GUA 2 8.694 2.058 0.923 1.00 0.00 A X-PLOR>ATOM 60 C5 GUA 2 9.994 3.417 1.995 1.00 0.00 A X-PLOR>ATOM 61 N7 GUA 2 10.323 3.199 3.326 1.00 0.00 A X-PLOR>ATOM 62 C8 GUA 2 10.233 3.066 1.915 1.00 0.00 A X-PLOR>ATOM 63 H8 GUA 2 9.071 3.266 3.909 1.00 0.00 A X-PLOR>ATOM 64 C2' GUA 2 8.508 0.886 5.427 1.00 0.00 A X-PLOR>ATOM 65 H2' GUA 2 7.964 0.255 4.343 1.00 0.00 A X-PLOR>ATOM 66 O2' GUA 2 8.871 -1.005 5.666 1.00 0.00 A X-PLOR>ATOM 67 HO2' GUA 2 9.138 -0.212 5.424 1.00 0.00 A X-PLOR>ATOM 68 C3' GUA 2 9.163 1.186 5.017 1.00 0.00 A X-PLOR>ATOM 69 H3' GUA 2 7.734 1.868 4.675 1.00 0.00 A X-PLOR>ATOM 70 O3' GUA 2 7.574 1.241 6.462 1.00 0.00 A X-PLOR>ATOM 71 P CYT 3 8.287 -0.490 7.698 1.00 0.00 A X-PLOR>ATOM 72 O1P CYT 3 7.924 -1.876 7.743 1.00 0.00 A X-PLOR>ATOM 73 O2P CYT 3 9.855 -0.912 6.542 1.00 0.00 A X-PLOR>ATOM 74 O5' CYT 3 8.688 -2.818 5.361 1.00 0.00 A X-PLOR>ATOM 75 C5' CYT 3 7.783 -2.716 6.102 1.00 0.00 A X-PLOR>ATOM 76 H5' CYT 3 7.911 -1.522 6.085 1.00 0.00 A X-PLOR>ATOM 77 H5'' CYT 3 7.854 -2.410 6.207 1.00 0.00 A X-PLOR>ATOM 78 C4' CYT 3 7.759 -3.263 4.670 1.00 0.00 A X-PLOR>ATOM 79 H4' CYT 3 7.900 -3.408 4.839 1.00 0.00 A X-PLOR>ATOM 80 O4' CYT 3 7.627 -2.225 4.305 1.00 0.00 A X-PLOR>ATOM 81 C1' CYT 3 7.498 -1.759 4.309 1.00 0.00 A X-PLOR>ATOM 82 H1' CYT 3 7.647 -1.943 3.706 1.00 0.00 A X-PLOR>ATOM 83 N1 CYT 3 7.332 -1.067 3.472 1.00 0.00 A X-PLOR>ATOM 84 C6 CYT 3 6.911 0.392 3.976 1.00 0.00 A X-PLOR>ATOM 85 H6 CYT 3 7.077 0.151 4.295 1.00 0.00 A X-PLOR>ATOM 86 C2 CYT 3 8.372 0.278 2.803 1.00 0.00 A X-PLOR>ATOM 87 O2 CYT 3 6.980 -0.535 2.912 1.00 0.00 A X-PLOR>ATOM 88 N3 CYT 3 6.699 0.967 2.058 1.00 0.00 A X-PLOR>ATOM 89 C4 CYT 3 6.542 2.019 2.458 1.00 0.00 A X-PLOR>ATOM 90 N4 CYT 3 7.028 3.099 1.132 1.00 0.00 A X-PLOR>ATOM 91 H41 CYT 3 6.580 1.260 1.540 1.00 0.00 A X-PLOR>ATOM 92 H42 CYT 3 6.039 1.333 0.717 1.00 0.00 A X-PLOR>ATOM 93 C5 CYT 3 7.910 0.874 3.400 1.00 0.00 A X-PLOR>ATOM 94 H5 CYT 3 7.028 2.425 2.106 1.00 0.00 A X-PLOR>ATOM 95 C2' CYT 3 7.533 -3.392 3.360 1.00 0.00 A X-PLOR>ATOM 96 H2' CYT 3 5.967 -2.464 2.931 1.00 0.00 A X-PLOR>ATOM 97 O2' CYT 3 5.843 -1.011 4.986 1.00 0.00 A X-PLOR>ATOM 98 HO2' CYT 3 8.296 -3.099 4.144 1.00 0.00 A X-PLOR>ATOM 99 C3' CYT 3 7.792 -3.398 4.167 1.00 0.00 A X-PLOR>ATOM 100 H3' CYT 3 6.896 -2.363 4.556 1.00 0.00 A X-PLOR>ATOM 101 O3' CYT 3 7.426 -3.210 4.428 1.00 0.00 A X-PLOR>ATOM 102 P ADE 4 7.316 -5.382 4.375 1.00 0.00 A X-PLOR>ATOM 103 O1P ADE 4 6.878 -6.103 5.280 1.00 0.00 A X-PLOR>ATOM 104 O2P ADE 4 7.781 -5.522 5.462 1.00 0.00 A X-PLOR>ATOM 105 O5' ADE 4 5.431 -4.043 5.000 1.00 0.00 A X-PLOR>ATOM 106 C5' ADE 4 6.148 -5.037 4.449 1.00 0.00 A X-PLOR>ATOM 107 H5' ADE 4 7.209 -3.956 3.155 1.00 0.00 A X-PLOR>ATOM 108 H5'' ADE 4 4.824 -3.997 5.086 1.00 0.00 A X-PLOR>ATOM 109 C4' ADE 4 5.113 -4.640 4.133 1.00 0.00 A X-PLOR>ATOM 110 H4' ADE 4 5.465 -4.231 3.824 1.00 0.00 A X-PLOR>ATOM 111 O4' ADE 4 5.233 -3.477 2.846 1.00 0.00 A X-PLOR>ATOM 112 C1' ADE 4 5.480 -4.294 1.411 1.00 0.00 A X-PLOR>ATOM 113 H1' ADE 4 5.405 -2.540 2.425 1.00 0.00 A X-PLOR>ATOM 114 N9 ADE 4 5.708 -3.300 1.646 1.00 0.00 A X-PLOR>ATOM 115 C4 ADE 4 6.032 -2.804 1.261 1.00 0.00 A X-PLOR>ATOM 116 N3 ADE 4 4.567 -1.192 2.366 1.00 0.00 A X-PLOR>ATOM 117 C2 ADE 4 5.165 -3.242 -0.412 1.00 0.00 A X-PLOR>ATOM 118 H2 ADE 4 3.937 -1.956 0.008 1.00 0.00 A X-PLOR>ATOM 119 N1 ADE 4 4.937 -0.594 0.017 1.00 0.00 A X-PLOR>ATOM 120 C6 ADE 4 4.587 1.039 1.677 1.00 0.00 A X-PLOR>ATOM 121 N6 ADE 4 4.434 1.109 0.447 1.00 0.00 A X-PLOR>ATOM 122 H61 ADE 4 4.691 0.831 1.337 1.00 0.00 A X-PLOR>ATOM 123 H62 ADE 4 3.726 1.512 0.385 1.00 0.00 A X-PLOR>ATOM 124 C5 ADE 4 4.715 -0.248 2.205 1.00 0.00 A X-PLOR>ATOM 125 N7 ADE 4 5.331 -1.240 2.542 1.00 0.00 A X-PLOR>ATOM 126 C8 ADE 4 5.298 -2.455 3.058 1.00 0.00 A X-PLOR>ATOM 127 H8 ADE 4 5.920 -2.249 2.795 1.00 0.00 A X-PLOR>ATOM 128 C2' ADE 4 4.678 -4.535 2.397 1.00 0.00 A X-PLOR>ATOM 129 H2' ADE 4 3.767 -3.707 2.496 1.00 0.00 A X-PLOR>ATOM 130 O2' ADE 4 4.973 -4.513 2.093 1.00 0.00 A X-PLOR>ATOM 131 HO2' ADE 4 3.178 -3.101 4.468 1.00 0.00 A X-PLOR>ATOM 132 C3' ADE 4 4.809 -5.324 2.538 1.00 0.00 A X-PLOR>ATOM 133 H3' ADE 4 4.619 -4.218 3.271 1.00 0.00 A X-PLOR>ATOM 134 O3' ADE 4 4.685 -6.045 2.430 1.00 0.00 A X-PLOR>ATOM 135 P GUA 5 3.957 -6.734 3.668 1.00 0.00 A X-PLOR>ATOM 136 O1P GUA 5 4.488 -6.777 2.980 1.00 0.00 A X-PLOR>ATOM 137 O2P GUA 5 4.454 -6.532 3.346 1.00 0.00 A X-PLOR>ATOM 138 O5' GUA 5 3.066 -5.750 3.191 1.00 0.00 A X-PLOR>ATOM 139 C5' GUA 5 2.832 -5.198 3.193 1.00 0.00 A X-PLOR>ATOM 140 H5' GUA 5 4.043 -5.894 1.346 1.00 0.00 A X-PLOR>ATOM 141 H5'' GUA 5 3.268 -6.053 2.179 1.00 0.00 A X-PLOR>ATOM 142 C4' GUA 5 2.844 -5.980 0.940 1.00 0.00 A X-PLOR>ATOM 143 H4' GUA 5 3.365 -6.284 0.527 1.00 0.00 A X-PLOR>ATOM 144 O4' GUA 5 2.331 -5.198 0.655 1.00 0.00 A X-PLOR>ATOM 145 C1' GUA 5 2.150 -5.284 -0.253 1.00 0.00 A X-PLOR>ATOM 146 H1' GUA 5 2.649 -4.420 0.968 1.00 0.00 A X-PLOR>ATOM 147 N9 GUA 5 2.806 -3.951 0.763 1.00 0.00 A X-PLOR>ATOM 148 C4 GUA 5 3.005 -3.733 0.169 1.00 0.00 A X-PLOR>ATOM 149 N3 GUA 5 2.351 -3.666 -1.182 1.00 0.00 A X-PLOR>ATOM 150 C2 GUA 5 2.307 -2.846 -1.691 1.00 0.00 A X-PLOR>ATOM 151 N2 GUA 5 2.297 -3.394 -3.147 1.00 0.00 A X-PLOR>ATOM 152 H21 GUA 5 2.033 -3.298 -1.874 1.00 0.00 A X-PLOR>ATOM 153 H22 GUA 5 2.277 -2.178 -0.821 1.00 0.00 A X-PLOR>ATOM 154 N1 GUA 5 1.741 -0.428 1.044 1.00 0.00 A X-PLOR>ATOM 155 H1 GUA 5 2.009 0.392 -0.174 1.00 0.00 A X-PLOR>ATOM 156 C6 GUA 5 2.053 -1.293 -0.684 1.00 0.00 A X-PLOR>ATOM 157 O6 GUA 5 2.718 2.463 -0.752 1.00 0.00 A X-PLOR>ATOM 158 C5 GUA 5 2.098 -1.645 1.986 1.00 0.00 A X-PLOR>ATOM 159 N7 GUA 5 1.686 -1.777 2.649 1.00 0.00 A X-PLOR>ATOM 160 C8 GUA 5 2.989 -4.393 -0.080 1.00 0.00 A X-PLOR>ATOM 161 H8 GUA 5 3.179 -3.796 1.246 1.00 0.00 A X-PLOR>ATOM 162 C2' GUA 5 1.459 -4.895 1.161 1.00 0.00 A X-PLOR>ATOM 163 H2' GUA 5 0.685 -4.868 1.425 1.00 0.00 A X-PLOR>ATOM 164 O2' GUA 5 2.194 -5.401 0.344 1.00 0.00 A X-PLOR>ATOM 165 HO2' GUA 5 2.419 -6.969 -0.476 1.00 0.00 A X-PLOR>ATOM 166 C3' GUA 5 1.825 -5.823 1.347 1.00 0.00 A X-PLOR>ATOM 167 H3' GUA 5 1.223 -3.669 2.168 1.00 0.00 A X-PLOR>ATOM 168 O3' GUA 5 2.668 -5.963 0.236 1.00 0.00 A X-PLOR>ATOM 169 P GUA 6 1.555 -7.169 -0.862 1.00 0.00 A X-PLOR>ATOM 170 O1P GUA 6 2.141 -8.284 -0.680 1.00 0.00 A X-PLOR>ATOM 171 O2P GUA 6 0.831 -8.034 0.683 1.00 0.00 A X-PLOR>ATOM 172 O5' GUA 6 0.918 -6.744 0.194 1.00 0.00 A X-PLOR>ATOM 173 C5' GUA 6 0.264 -7.065 0.020 1.00 0.00 A X-PLOR>ATOM 174 H5' GUA 6 1.012 -5.813 0.135 1.00 0.00 A X-PLOR>ATOM 175 H5'' GUA 6 0.748 -6.945 -0.980 1.00 0.00 A X-PLOR>ATOM 176 C4' GUA 6 -0.043 -6.121 -2.485 1.00 0.00 A X-PLOR>ATOM 177 H4' GUA 6 -0.502 -5.699 -1.226 1.00 0.00 A X-PLOR>ATOM 178 O4' GUA 6 -0.208 -5.186 -1.152 1.00 0.00 A X-PLOR>ATOM 179 C1' GUA 6 -0.845 -4.193 -1.205 1.00 0.00 A X-PLOR>ATOM 180 H1' GUA 6 -0.194 -4.192 -1.126 1.00 0.00 A X-PLOR>ATOM 181 N9 GUA 6 -0.775 -3.302 0.978 1.00 0.00 A X-PLOR>ATOM 182 C4 GUA 6 0.305 -4.146 -2.224 1.00 0.00 A X-PLOR>ATOM 183 N3 GUA 6 -0.366 -1.974 -2.441 1.00 0.00 A X-PLOR>ATOM 184 C2 GUA 6 -0.868 -1.573 -1.589 1.00 0.00 A X-PLOR>ATOM 185 N2 GUA 6 -0.545 -2.000 -3.374 1.00 0.00 A X-PLOR>ATOM 186 H21 GUA 6 -0.109 -1.437 -3.482 1.00 0.00 A X-PLOR>ATOM 187 H22 GUA 6 -0.418 -0.846 -2.405 1.00 0.00 A X-PLOR>ATOM 188 N1 GUA 6 -0.151 -0.345 -0.142 1.00 0.00 A X-PLOR>ATOM 189 H1 GUA 6 0.042 0.381 -1.313 1.00 0.00 A X-PLOR>ATOM 190 C6 GUA 6 0.209 -0.354 -0.314 1.00 0.00 A X-PLOR>ATOM 191 O6 GUA 6 -0.179 0.404 0.494 1.00 0.00 A X-PLOR>ATOM 192 C5 GUA 6 -0.027 -2.623 -1.933 1.00 0.00 A X-PLOR>ATOM 193 N7 GUA 6 -0.492 -2.422 0.256 1.00 0.00 A X-PLOR>ATOM 194 C8 GUA 6 0.354 -4.660 -0.144 1.00 0.00 A X-PLOR>ATOM 195 H8 GUA 6 -0.005 -3.295 0.868 1.00 0.00 A X-PLOR>ATOM 196 C2' GUA 6 -0.977 -4.923 -1.755 1.00 0.00 A X-PLOR>ATOM 197 H2' GUA 6 -1.405 -4.086 -1.104 1.00 0.00 A X-PLOR>ATOM 198 O2' GUA 6 -0.525 -5.790 -2.573 1.00 0.00 A X-PLOR>ATOM 199 HO2' GUA 6 -0.768 -5.387 -2.605 1.00 0.00 A X-PLOR>ATOM 200 C3' GUA 6 -1.210 -5.804 0.151 1.00 0.00 A X-PLOR>ATOM 201 H3' GUA 6 -1.137 -4.489 0.153 1.00 0.00 A X-PLOR>ATOM 202 O3' GUA 6 -0.722 -5.426 -1.473 1.00 0.00 A X-PLOR>ATOM 203 P GUA 7 -0.959 -7.229 -2.754 1.00 0.00 A X-PLOR>ATOM 204 O1P GUA 7 -1.248 -7.519 -3.183 1.00 0.00 A X-PLOR>ATOM 205 O2P GUA 7 -1.070 -7.302 -3.978 1.00 0.00 A X-PLOR>ATOM 206 O5' GUA 7 -2.867 -5.519 0.399 1.00 0.00 A X-PLOR>ATOM 207 C5' GUA 7 -2.492 -5.781 -3.041 1.00 0.00 A X-PLOR>ATOM 208 H5' GUA 7 -2.027 -4.725 0.008 1.00 0.00 A X-PLOR>ATOM 209 H5'' GUA 7 -2.541 -6.260 -2.849 1.00 0.00 A X-PLOR>ATOM 210 C4' GUA 7 -3.628 -4.791 -3.081 1.00 0.00 A X-PLOR>ATOM 211 H4' GUA 7 -2.942 -4.678 -3.411 1.00 0.00 A X-PLOR>ATOM 212 O4' GUA 7 -3.140 -3.192 -3.676 1.00 0.00 A X-PLOR>ATOM 213 C1' GUA 7 -2.674 -3.451 -3.819 1.00 0.00 A X-PLOR>ATOM 214 H1' GUA 7 -2.704 -3.242 -1.947 1.00 0.00 A X-PLOR>ATOM 215 N9 GUA 7 -2.789 -2.789 -1.190 1.00 0.00 A X-PLOR>ATOM 216 C4 GUA 7 -3.481 -1.547 -3.314 1.00 0.00 A X-PLOR>ATOM 217 N3 GUA 7 -3.043 -1.058 -3.216 1.00 0.00 A X-PLOR>ATOM 218 C2 GUA 7 -3.128 -0.547 -3.543 1.00 0.00 A X-PLOR>ATOM 219 N2 GUA 7 -2.716 -0.857 -5.130 1.00 0.00 A X-PLOR>ATOM 220 H21 GUA 7 -2.999 0.146 -3.084 1.00 0.00 A X-PLOR>ATOM 221 H22 GUA 7 -2.253 1.330 -1.879 1.00 0.00 A X-PLOR>ATOM 222 N1 GUA 7 -2.320 -0.052 -4.420 1.00 0.00 A X-PLOR>ATOM 223 H1 GUA 7 -1.547 1.048 -0.312 1.00 0.00 A X-PLOR>ATOM 224 C6 GUA 7 -3.408 -0.413 -3.751 1.00 0.00 A X-PLOR>ATOM 225 O6 GUA 7 -2.776 0.133 -0.779 1.00 0.00 A X-PLOR>ATOM 226 C5 GUA 7 -2.724 -1.833 -0.226 1.00 0.00 A X-PLOR>ATOM 227 N7 GUA 7 -3.462 -2.169 -2.356 1.00 0.00 A X-PLOR>ATOM 228 C8 GUA 7 -2.861 -3.531 -2.642 1.00 0.00 A X-PLOR>ATOM 229 H8 GUA 7 -2.249 -3.257 -1.565 1.00 0.00 A X-PLOR>ATOM 230 C2' GUA 7 -3.564 -4.003 -3.073 1.00 0.00 A X-PLOR>ATOM 231 H2' GUA 7 -3.886 -3.128 -0.533 1.00 0.00 A X-PLOR>ATOM 232 O2' GUA 7 -3.822 -3.944 -3.656 1.00 0.00 A X-PLOR>ATOM 233 HO2' GUA 7 -3.252 -4.232 -4.727 1.00 0.00 A X-PLOR>ATOM 234 C3' GUA 7 -3.870 -4.839 -2.409 1.00 0.00 A X-PLOR>ATOM 235 H3' GUA 7 -3.643 -4.533 -1.762 1.00 0.00 A X-PLOR>ATOM 236 O3' GUA 7 -3.941 -5.324 -3.673 1.00 0.00 A X-PLOR>ATOM 237 P CYT 8 -4.461 -5.413 -4.159 1.00 0.00 A X-PLOR>ATOM 238 O1P CYT 8 -6.003 -4.801 -4.086 1.00 0.00 A X-PLOR>ATOM 239 O2P CYT 8 -5.741 -4.807 -4.097 1.00 0.00 A X-PLOR>ATOM 240 O5' CYT 8 -5.254 -5.500 -1.065 1.00 0.00 A X-PLOR>ATOM 241 C5' CYT 8 -5.540 -7.104 -0.512 1.00 0.00 A X-PLOR>ATOM 242 H5' CYT 8 -6.747 -6.318 -3.650 1.00 0.00 A X-PLOR>ATOM 243 H5'' CYT 8 -5.932 -6.917 -2.238 1.00 0.00 A X-PLOR>ATOM 244 C4' CYT 8 -7.361 -5.947 -2.011 1.00 0.00 A X-PLOR>ATOM 245 H4' CYT 8 -6.064 -5.881 -1.175 1.00 0.00 A X-PLOR>ATOM 246 O4' CYT 8 -6.805 -6.278 -0.217 1.00 0.00 A X-PLOR>ATOM 247 C1' CYT 8 -7.045 -5.168 -2.318 1.00 0.00 A X-PLOR>ATOM 248 H1' CYT 8 -6.745 -5.025 -2.723 1.00 0.00 A X-PLOR>ATOM 249 N1 CYT 8 -6.624 -5.250 -2.184 1.00 0.00 A X-PLOR>ATOM 250 C6 CYT 8 -5.252 -5.525 -1.460 1.00 0.00 A X-PLOR>ATOM 251 H6 CYT 8 -4.519 -4.625 -0.018 1.00 0.00 A X-PLOR>ATOM 252 C2 CYT 8 -6.699 -6.164 -2.812 1.00 0.00 A X-PLOR>ATOM 253 O2 CYT 8 -6.020 -6.798 -0.923 1.00 0.00 A X-PLOR>ATOM 254 N3 CYT 8 -5.851 -6.393 -2.582 1.00 0.00 A X-PLOR>ATOM 255 C4 CYT 8 -4.554 -6.777 -2.951 1.00 0.00 A X-PLOR>ATOM 256 N4 CYT 8 -5.054 -7.866 0.046 1.00 0.00 A X-PLOR>ATOM 257 H41 CYT 8 -5.507 -7.015 -4.691 1.00 0.00 A X-PLOR>ATOM 258 H42 CYT 8 -5.269 -6.477 -3.393 1.00 0.00 A X-PLOR>ATOM 259 C5 CYT 8 -3.914 -6.059 -2.679 1.00 0.00 A X-PLOR>ATOM 260 H5 CYT 8 -4.731 -4.158 -0.890 1.00 0.00 A X-PLOR>ATOM 261 C2' CYT 8 -8.432 -5.078 -3.019 1.00 0.00 A X-PLOR>ATOM 262 H2' CYT 8 -7.145 -4.420 0.063 1.00 0.00 A X-PLOR>ATOM 263 O2' CYT 8 -7.677 -6.222 -2.440 1.00 0.00 A X-PLOR>ATOM 264 HO2' CYT 8 -7.084 -6.136 1.919 1.00 0.00 A X-PLOR>ATOM 265 C3' CYT 8 -7.005 -6.022 -1.955 1.00 0.00 A X-PLOR>ATOM 266 H3' CYT 8 -6.048 -5.949 0.196 1.00 0.00 A X-PLOR>ATOM 267 O3' CYT 8 -7.535 -5.927 -0.191 1.00 0.00 A X-PLOR>ATOM 268 P URI 9 -8.746 -7.293 -0.909 1.00 0.00 A X-PLOR>ATOM 269 O1P URI 9 -9.696 -6.926 -0.862 1.00 0.00 A X-PLOR>ATOM 270 O2P URI 9 -8.787 -7.376 0.056 1.00 0.00 A X-PLOR>ATOM 271 O5' URI 9 -8.606 -6.293 1.391 1.00 0.00 A X-PLOR>ATOM 272 C5' URI 9 -10.644 -5.828 0.060 1.00 0.00 A X-PLOR>ATOM 273 H5' URI 9 -10.056 -6.547 0.946 1.00 0.00 A X-PLOR>ATOM 274 H5'' URI 9 -11.074 -4.615 -0.770 1.00 0.00 A X-PLOR>ATOM 275 C4' URI 9 -11.202 -5.361 -1.675 1.00 0.00 A X-PLOR>ATOM 276 H4' URI 9 -12.229 -4.493 -2.238 1.00 0.00 A X-PLOR>ATOM 277 O4' URI 9 -10.417 -4.283 1.859 1.00 0.00 A X-PLOR>ATOM 278 C1' URI 9 -10.627 -4.491 -0.277 1.00 0.00 A X-PLOR>ATOM 279 H1' URI 9 -10.394 -3.074 1.757 1.00 0.00 A X-PLOR>ATOM 280 N1 URI 9 -9.783 -3.913 -0.063 1.00 0.00 A X-PLOR>ATOM 281 C6 URI 9 -9.613 -3.539 -1.202 1.00 0.00 A X-PLOR>ATOM 282 H6 URI 9 -9.214 -3.981 0.482 1.00 0.00 A X-PLOR>ATOM 283 C2 URI 9 -9.255 -5.557 2.329 1.00 0.00 A X-PLOR>ATOM 284 O2 URI 9 -9.540 -5.828 2.441 1.00 0.00 A X-PLOR>ATOM 285 N3 URI 9 -8.900 -5.776 1.759 1.00 0.00 A X-PLOR>ATOM 286 H3 URI 9 -8.286 -5.279 3.557 1.00 0.00 A X-PLOR>ATOM 287 C4 URI 9 -9.067 -5.245 -1.457 1.00 0.00 A X-PLOR>ATOM 288 O4 URI 9 -7.755 -6.202 3.228 1.00 0.00 A X-PLOR>ATOM 289 C5 URI 9 -7.680 -5.109 2.324 1.00 0.00 A X-PLOR>ATOM 290 H5 URI 9 -7.064 -5.357 1.013 1.00 0.00 A X-PLOR>ATOM 291 C2' URI 9 -10.537 -4.064 2.809 1.00 0.00 A X-PLOR>ATOM 292 H2' URI 9 -11.090 -3.303 2.741 1.00 0.00 A X-PLOR>ATOM 293 O2' URI 9 -9.864 -4.243 3.319 1.00 0.00 A X-PLOR>ATOM 294 HO2' URI 9 -11.321 -4.002 2.112 1.00 0.00 A X-PLOR>ATOM 295 C3' URI 9 -11.524 -4.633 0.506 1.00 0.00 A X-PLOR>ATOM 296 H3' URI 9 -9.859 -6.707 2.401 1.00 0.00 A X-PLOR>ATOM 297 O3' URI 9 -11.524 -4.882 3.324 1.00 0.00 A X-PLOR>ATOM 298 P CYT 10 -12.777 -6.412 -0.119 1.00 0.00 A X-PLOR>ATOM 299 O1P CYT 10 -11.652 -6.614 4.705 1.00 0.00 A X-PLOR>ATOM 300 O2P CYT 10 -12.807 -6.803 3.291 1.00 0.00 A X-PLOR>ATOM 301 O5' CYT 10 -14.108 -4.205 -0.592 1.00 0.00 A X-PLOR>ATOM 302 C5' CYT 10 -14.283 -3.370 0.236 1.00 0.00 A X-PLOR>ATOM 303 H5' CYT 10 -14.027 -4.146 -0.050 1.00 0.00 A X-PLOR>ATOM 304 H5'' CYT 10 -14.621 -3.485 -0.271 1.00 0.00 A X-PLOR>ATOM 305 C4' CYT 10 -15.017 -2.365 -0.112 1.00 0.00 A X-PLOR>ATOM 306 H4' CYT 10 -14.479 -2.055 3.090 1.00 0.00 A X-PLOR>ATOM 307 O4' CYT 10 -13.552 -2.113 3.394 1.00 0.00 A X-PLOR>ATOM 308 C1' CYT 10 -12.276 -2.851 6.251 1.00 0.00 A X-PLOR>ATOM 309 H1' CYT 10 -14.273 -2.340 1.239 1.00 0.00 A X-PLOR>ATOM 310 N1 CYT 10 -13.383 -3.649 4.428 1.00 0.00 A X-PLOR>ATOM 311 C6 CYT 10 -13.974 -4.048 3.420 1.00 0.00 A X-PLOR>ATOM 312 H6 CYT 10 -11.970 -3.098 4.942 1.00 0.00 A X-PLOR>ATOM 313 C2 CYT 10 -15.055 -4.958 2.029 1.00 0.00 A X-PLOR>ATOM 314 O2 CYT 10 -16.069 -3.797 1.909 1.00 0.00 A X-PLOR>ATOM 315 N3 CYT 10 -15.754 -3.398 -0.217 1.00 0.00 A X-PLOR>ATOM 316 C4 CYT 10 -15.549 -4.515 3.398 1.00 0.00 A X-PLOR>ATOM 317 N4 CYT 10 -13.911 -3.198 7.000 1.00 0.00 A X-PLOR>ATOM 318 H41 CYT 10 -14.210 -5.013 5.996 1.00 0.00 A X-PLOR>ATOM 319 H42 CYT 10 -14.751 -6.096 4.601 1.00 0.00 A X-PLOR>ATOM 320 C5 CYT 10 -14.350 -3.026 4.002 1.00 0.00 A X-PLOR>ATOM 321 H5 CYT 10 -13.321 -3.755 6.391 1.00 0.00 A X-PLOR>ATOM 322 C2' CYT 10 -13.251 -3.528 2.814 1.00 0.00 A X-PLOR>ATOM 323 H2' CYT 10 -12.954 -1.985 3.097 1.00 0.00 A X-PLOR>ATOM 324 O2' CYT 10 -13.376 -3.506 0.643 1.00 0.00 A X-PLOR>ATOM 325 HO2' CYT 10 -13.622 -4.432 2.798 1.00 0.00 A X-PLOR>ATOM 326 C3' CYT 10 -13.474 -2.452 4.178 1.00 0.00 A X-PLOR>ATOM 327 H3' CYT 10 -14.016 -2.162 0.795 1.00 0.00 A X-PLOR>ATOM 328 O3' CYT 10 -13.842 -2.191 1.645 1.00 0.00 A X-PLOR>ATOM 329 P ADE 11 -14.873 -1.914 5.408 1.00 0.00 A X-PLOR>ATOM 330 O1P ADE 11 -16.084 -0.853 3.491 1.00 0.00 A X-PLOR>ATOM 331 O2P ADE 11 -14.847 -1.098 5.452 1.00 0.00 A X-PLOR>ATOM 332 O5' ADE 11 -15.391 -0.306 1.577 1.00 0.00 A X-PLOR>ATOM 333 C5' ADE 11 -15.719 0.490 1.883 1.00 0.00 A X-PLOR>ATOM 334 H5' ADE 11 -15.617 -0.139 0.698 1.00 0.00 A X-PLOR>ATOM 335 H5'' ADE 11 -15.669 -0.499 -1.105 1.00 0.00 A X-PLOR>ATOM 336 C4' ADE 11 -13.875 1.452 2.050 1.00 0.00 A X-PLOR>ATOM 337 H4' ADE 11 -14.442 1.000 3.208 1.00 0.00 A X-PLOR>ATOM 338 O4' ADE 11 -14.281 0.639 0.583 1.00 0.00 A X-PLOR>ATOM 339 C1' ADE 11 -13.872 0.630 1.558 1.00 0.00 A X-PLOR>ATOM 340 H1' ADE 11 -12.857 0.165 4.650 1.00 0.00 A X-PLOR>ATOM 341 N9 ADE 11 -12.628 -1.278 3.223 1.00 0.00 A X-PLOR>ATOM 342 C4 ADE 11 -13.737 -1.828 2.293 1.00 0.00 A X-PLOR>ATOM 343 N3 ADE 11 -14.519 0.005 1.000 1.00 0.00 A X-PLOR>ATOM 344 C2 ADE 11 -13.607 1.223 4.075 1.00 0.00 A X-PLOR>ATOM 345 H2 ADE 11 -13.355 1.725 3.141 1.00 0.00 A X-PLOR>ATOM 346 N1 ADE 11 -12.955 1.188 4.823 1.00 0.00 A X-PLOR>ATOM 347 C6 ADE 11 -15.141 0.449 0.231 1.00 0.00 A X-PLOR>ATOM 348 N6 ADE 11 -14.644 0.518 4.452 1.00 0.00 A X-PLOR>ATOM 349 H61 ADE 11 -15.897 -1.804 -2.110 1.00 0.00 A X-PLOR>ATOM 350 H62 ADE 11 -16.592 0.482 0.539 1.00 0.00 A X-PLOR>ATOM 351 C5 ADE 11 -14.145 -1.708 3.169 1.00 0.00 A X-PLOR>ATOM 352 N7 ADE 11 -11.866 -1.479 3.988 1.00 0.00 A X-PLOR>ATOM 353 C8 ADE 11 -13.521 -1.350 1.301 1.00 0.00 A X-PLOR>ATOM 354 H8 ADE 11 -12.440 -1.028 0.587 1.00 0.00 A X-PLOR>ATOM 355 C2' ADE 11 -13.324 1.725 3.796 1.00 0.00 A X-PLOR>ATOM 356 H2' ADE 11 -12.245 1.153 3.231 1.00 0.00 A X-PLOR>ATOM 357 O2' ADE 11 -15.013 1.873 0.486 1.00 0.00 A X-PLOR>ATOM 358 HO2' ADE 11 -13.776 2.168 -0.425 1.00 0.00 A X-PLOR>ATOM 359 C3' ADE 11 -14.436 0.573 0.879 1.00 0.00 A X-PLOR>ATOM 360 H3' ADE 11 -13.750 -0.033 -0.210 1.00 0.00 A X-PLOR>ATOM 361 O3' ADE 11 -12.799 0.851 2.215 1.00 0.00 A X-PLOR>ATOM 362 P URI 12 -14.710 3.059 0.545 1.00 0.00 A X-PLOR>ATOM 363 O1P URI 12 -12.767 3.670 5.140 1.00 0.00 A X-PLOR>ATOM 364 O2P URI 12 -14.230 3.743 1.117 1.00 0.00 A X-PLOR>ATOM 365 O5' URI 12 -10.937 3.817 4.185 1.00 0.00 A X-PLOR>ATOM 366 C5' URI 12 -10.791 3.309 4.875 1.00 0.00 A X-PLOR>ATOM 367 H5' URI 12 -11.959 3.505 4.187 1.00 0.00 A X-PLOR>ATOM 368 H5'' URI 12 -12.960 4.654 1.470 1.00 0.00 A X-PLOR>ATOM 369 C4' URI 12 -12.352 5.322 2.450 1.00 0.00 A X-PLOR>ATOM 370 H4' URI 12 -10.675 5.617 3.449 1.00 0.00 A X-PLOR>ATOM 371 O4' URI 12 -11.794 4.599 3.140 1.00 0.00 A X-PLOR>ATOM 372 C1' URI 12 -10.413 4.383 4.029 1.00 0.00 A X-PLOR>ATOM 373 H1' URI 12 -11.250 4.381 2.495 1.00 0.00 A X-PLOR>ATOM 374 N1 URI 12 -11.283 3.067 4.562 1.00 0.00 A X-PLOR>ATOM 375 C6 URI 12 -13.223 3.994 2.206 1.00 0.00 A X-PLOR>ATOM 376 H6 URI 12 -11.437 2.904 1.441 1.00 0.00 A X-PLOR>ATOM 377 C2 URI 12 -13.305 4.130 3.797 1.00 0.00 A X-PLOR>ATOM 378 O2 URI 12 -11.566 4.851 5.168 1.00 0.00 A X-PLOR>ATOM 379 N3 URI 12 -12.801 4.426 2.860 1.00 0.00 A X-PLOR>ATOM 380 H3 URI 12 -13.922 5.097 4.505 1.00 0.00 A X-PLOR>ATOM 381 C4 URI 12 -13.632 3.779 -2.517 1.00 0.00 A X-PLOR>ATOM 382 O4 URI 12 -11.931 4.953 5.535 1.00 0.00 A X-PLOR>ATOM 383 C5 URI 12 -11.169 4.294 5.368 1.00 0.00 A X-PLOR>ATOM 384 H5 URI 12 -10.888 2.542 5.836 1.00 0.00 A X-PLOR>ATOM 385 C2' URI 12 -12.196 5.513 0.651 1.00 0.00 A X-PLOR>ATOM 386 H2' URI 12 -11.254 4.551 -0.555 1.00 0.00 A X-PLOR>ATOM 387 O2' URI 12 -12.279 5.337 -0.582 1.00 0.00 A X-PLOR>ATOM 388 HO2' URI 12 -11.465 5.418 3.275 1.00 0.00 A X-PLOR>ATOM 389 C3' URI 12 -9.931 4.654 4.249 1.00 0.00 A X-PLOR>ATOM 390 H3' URI 12 -9.188 3.497 3.752 1.00 0.00 A X-PLOR>ATOM 391 O3' URI 12 -9.393 5.506 3.950 1.00 0.00 A X-PLOR>ATOM 392 P ADE 13 -10.157 6.868 3.446 1.00 0.00 A X-PLOR>ATOM 393 O1P ADE 13 -9.238 6.956 2.728 1.00 0.00 A X-PLOR>ATOM 394 O2P ADE 13 -10.217 6.522 2.067 1.00 0.00 A X-PLOR>ATOM 395 O5' ADE 13 -8.753 6.554 0.915 1.00 0.00 A X-PLOR>ATOM 396 C5' ADE 13 -8.064 6.738 3.514 1.00 0.00 A X-PLOR>ATOM 397 H5' ADE 13 -9.035 6.142 1.903 1.00 0.00 A X-PLOR>ATOM 398 H5'' ADE 13 -7.244 7.210 3.266 1.00 0.00 A X-PLOR>ATOM 399 C4' ADE 13 -8.051 7.556 -0.481 1.00 0.00 A X-PLOR>ATOM 400 H4' ADE 13 -8.642 6.094 0.841 1.00 0.00 A X-PLOR>ATOM 401 O4' ADE 13 -7.820 5.652 2.510 1.00 0.00 A X-PLOR>ATOM 402 C1' ADE 13 -7.536 5.887 1.962 1.00 0.00 A X-PLOR>ATOM 403 H1' ADE 13 -6.534 5.288 2.888 1.00 0.00 A X-PLOR>ATOM 404 N9 ADE 13 -8.716 6.531 1.713 1.00 0.00 A X-PLOR>ATOM 405 C4 ADE 13 -8.455 7.445 1.748 1.00 0.00 A X-PLOR>ATOM 406 N3 ADE 13 -7.592 6.717 0.510 1.00 0.00 A X-PLOR>ATOM 407 C2 ADE 13 -6.604 8.120 0.897 1.00 0.00 A X-PLOR>ATOM 408 H2 ADE 13 -6.323 7.486 0.213 1.00 0.00 A X-PLOR>ATOM 409 N1 ADE 13 -6.093 7.017 2.216 1.00 0.00 A X-PLOR>ATOM 410 C6 ADE 13 -8.752 8.167 0.726 1.00 0.00 A X-PLOR>ATOM 411 N6 ADE 13 -7.724 9.109 1.824 1.00 0.00 A X-PLOR>ATOM 412 H61 ADE 13 -8.396 9.269 0.540 1.00 0.00 A X-PLOR>ATOM 413 H62 ADE 13 -8.976 8.794 0.149 1.00 0.00 A X-PLOR>ATOM 414 C5 ADE 13 -9.145 7.859 -0.632 1.00 0.00 A X-PLOR>ATOM 415 N7 ADE 13 -9.570 7.084 1.574 1.00 0.00 A X-PLOR>ATOM 416 C8 ADE 13 -9.664 5.625 -0.084 1.00 0.00 A X-PLOR>ATOM 417 H8 ADE 13 -8.838 5.256 1.152 1.00 0.00 A X-PLOR>ATOM 418 C2' ADE 13 -5.607 6.320 2.918 1.00 0.00 A X-PLOR>ATOM 419 H2' ADE 13 -6.230 5.669 1.948 1.00 0.00 A X-PLOR>ATOM 420 O2' ADE 13 -5.951 7.175 3.535 1.00 0.00 A X-PLOR>ATOM 421 HO2' ADE 13 -6.368 6.917 2.045 1.00 0.00 A X-PLOR>ATOM 422 C3' ADE 13 -6.647 7.332 1.772 1.00 0.00 A X-PLOR>ATOM 423 H3' ADE 13 -7.096 5.373 0.949 1.00 0.00 A X-PLOR>ATOM 424 O3' ADE 13 -7.142 6.346 0.527 1.00 0.00 A X-PLOR>ATOM 425 P ADE 14 -7.759 7.036 -1.478 1.00 0.00 A X-PLOR>ATOM 426 O1P ADE 14 -6.951 7.843 -2.948 1.00 0.00 A X-PLOR>ATOM 427 O2P ADE 14 -7.758 7.497 -2.919 1.00 0.00 A X-PLOR>ATOM 428 O5' ADE 14 -6.496 7.451 -0.601 1.00 0.00 A X-PLOR>ATOM 429 C5' ADE 14 -5.614 7.141 -1.483 1.00 0.00 A X-PLOR>ATOM 430 H5' ADE 14 -5.418 6.395 -3.269 1.00 0.00 A X-PLOR>ATOM 431 H5'' ADE 14 -5.254 7.533 -1.173 1.00 0.00 A X-PLOR>ATOM 432 C4' ADE 14 -4.986 7.105 -0.804 1.00 0.00 A X-PLOR>ATOM 433 H4' ADE 14 -4.751 6.313 -0.846 1.00 0.00 A X-PLOR>ATOM 434 O4' ADE 14 -5.238 6.195 -1.444 1.00 0.00 A X-PLOR>ATOM 435 C1' ADE 14 -5.048 6.424 0.395 1.00 0.00 A X-PLOR>ATOM 436 H1' ADE 14 -5.227 5.417 -0.587 1.00 0.00 A X-PLOR>ATOM 437 N9 ADE 14 -4.909 6.512 1.042 1.00 0.00 A X-PLOR>ATOM 438 C4 ADE 14 -5.973 5.935 -3.033 1.00 0.00 A X-PLOR>ATOM 439 N3 ADE 14 -5.711 5.243 -2.803 1.00 0.00 A X-PLOR>ATOM 440 C2 ADE 14 -4.011 6.181 -4.744 1.00 0.00 A X-PLOR>ATOM 441 H2 ADE 14 -3.448 5.832 -3.804 1.00 0.00 A X-PLOR>ATOM 442 N1 ADE 14 -4.025 6.280 -4.442 1.00 0.00 A X-PLOR>ATOM 443 C6 ADE 14 -5.288 7.329 -4.320 1.00 0.00 A X-PLOR>ATOM 444 N6 ADE 14 -5.332 7.466 -5.423 1.00 0.00 A X-PLOR>ATOM 445 H61 ADE 14 -6.895 6.763 -4.735 1.00 0.00 A X-PLOR>ATOM 446 H62 ADE 14 -6.208 7.330 -4.909 1.00 0.00 A X-PLOR>ATOM 447 C5 ADE 14 -4.476 7.955 0.524 1.00 0.00 A X-PLOR>ATOM 448 N7 ADE 14 -4.846 7.934 0.470 1.00 0.00 A X-PLOR>ATOM 449 C8 ADE 14 -4.703 5.713 1.244 1.00 0.00 A X-PLOR>ATOM 450 H8 ADE 14 -4.797 5.049 0.925 1.00 0.00 A X-PLOR>ATOM 451 C2' ADE 14 -4.634 7.146 -1.167 1.00 0.00 A X-PLOR>ATOM 452 H2' ADE 14 -4.687 7.368 -1.306 1.00 0.00 A X-PLOR>ATOM 453 O2' ADE 14 -4.672 7.094 -0.388 1.00 0.00 A X-PLOR>ATOM 454 HO2' ADE 14 -5.635 7.760 -2.804 1.00 0.00 A X-PLOR>ATOM 455 C3' ADE 14 -3.621 7.577 -1.105 1.00 0.00 A X-PLOR>ATOM 456 H3' ADE 14 -3.994 5.948 -0.092 1.00 0.00 A X-PLOR>ATOM 457 O3' ADE 14 -4.097 7.512 -1.292 1.00 0.00 A X-PLOR>ATOM 458 P CYT 15 -3.906 8.190 -2.416 1.00 0.00 A X-PLOR>ATOM 459 O1P CYT 15 -3.626 8.535 -2.005 1.00 0.00 A X-PLOR>ATOM 460 O2P CYT 15 -3.371 8.609 -2.557 1.00 0.00 A X-PLOR>ATOM 461 O5' CYT 15 -2.559 6.560 -1.470 1.00 0.00 A X-PLOR>ATOM 462 C5' CYT 15 -2.622 6.324 -2.697 1.00 0.00 A X-PLOR>ATOM 463 H5' CYT 15 -2.705 6.285 -3.567 1.00 0.00 A X-PLOR>ATOM 464 H5'' CYT 15 -3.437 5.087 -3.423 1.00 0.00 A X-PLOR>ATOM 465 C4' CYT 15 -1.941 6.178 -3.296 1.00 0.00 A X-PLOR>ATOM 466 H4' CYT 15 -1.838 5.535 -3.350 1.00 0.00 A X-PLOR>ATOM 467 O4' CYT 15 -2.659 4.361 -2.389 1.00 0.00 A X-PLOR>ATOM 468 C1' CYT 15 -1.816 5.108 -2.571 1.00 0.00 A X-PLOR>ATOM 469 H1' CYT 15 -1.653 4.797 -2.971 1.00 0.00 A X-PLOR>ATOM 470 N1 CYT 15 -3.325 3.562 -3.476 1.00 0.00 A X-PLOR>ATOM 471 C6 CYT 15 -2.967 4.657 -1.657 1.00 0.00 A X-PLOR>ATOM 472 H6 CYT 15 -2.284 4.514 -0.820 1.00 0.00 A X-PLOR>ATOM 473 C2 CYT 15 -3.181 3.723 -4.034 1.00 0.00 A X-PLOR>ATOM 474 O2 CYT 15 -2.636 2.564 -0.885 1.00 0.00 A X-PLOR>ATOM 475 N3 CYT 15 -2.001 3.288 -1.188 1.00 0.00 A X-PLOR>ATOM 476 C4 CYT 15 -2.095 3.195 -0.152 1.00 0.00 A X-PLOR>ATOM 477 N4 CYT 15 -1.160 2.823 0.223 1.00 0.00 A X-PLOR>ATOM 478 H41 CYT 15 -1.445 2.831 0.784 1.00 0.00 A X-PLOR>ATOM 479 H42 CYT 15 -1.401 1.527 0.613 1.00 0.00 A X-PLOR>ATOM 480 C5 CYT 15 -2.223 4.010 -0.172 1.00 0.00 A X-PLOR>ATOM 481 H5 CYT 15 -2.610 3.820 -0.944 1.00 0.00 A X-PLOR>ATOM 482 C2' CYT 15 -2.138 4.045 -4.748 1.00 0.00 A X-PLOR>ATOM 483 H2' CYT 15 -1.292 3.528 -2.147 1.00 0.00 A X-PLOR>ATOM 484 O2' CYT 15 -1.018 4.839 -3.265 1.00 0.00 A X-PLOR>ATOM 485 HO2' CYT 15 -1.358 4.340 -4.136 1.00 0.00 A X-PLOR>ATOM 486 C3' CYT 15 -1.389 5.553 -3.223 1.00 0.00 A X-PLOR>ATOM 487 H3' CYT 15 -1.108 5.742 -1.963 1.00 0.00 A X-PLOR>ATOM 488 O3' CYT 15 -1.475 5.151 -4.216 1.00 0.00 A X-PLOR>ATOM 489 P CYT 16 -1.477 6.448 -5.727 1.00 0.00 A X-PLOR>ATOM 490 O1P CYT 16 -0.444 7.020 -4.537 1.00 0.00 A X-PLOR>ATOM 491 O2P CYT 16 -0.997 5.138 -6.649 1.00 0.00 A X-PLOR>ATOM 492 O5' CYT 16 -0.361 4.824 -4.548 1.00 0.00 A X-PLOR>ATOM 493 C5' CYT 16 -0.049 5.206 -4.994 1.00 0.00 A X-PLOR>ATOM 494 H5' CYT 16 -0.856 4.096 -5.567 1.00 0.00 A X-PLOR>ATOM 495 H5'' CYT 16 -0.407 4.326 -5.826 1.00 0.00 A X-PLOR>ATOM 496 C4' CYT 16 -0.762 3.062 -5.997 1.00 0.00 A X-PLOR>ATOM 497 H4' CYT 16 -0.942 3.302 -3.880 1.00 0.00 A X-PLOR>ATOM 498 O4' CYT 16 -0.823 2.273 -5.008 1.00 0.00 A X-PLOR>ATOM 499 C1' CYT 16 -0.445 2.534 -4.978 1.00 0.00 A X-PLOR>ATOM 500 H1' CYT 16 -1.275 0.856 -5.229 1.00 0.00 A X-PLOR>ATOM 501 N1 CYT 16 -1.173 1.780 -4.008 1.00 0.00 A X-PLOR>ATOM 502 C6 CYT 16 -0.881 3.948 -3.280 1.00 0.00 A X-PLOR>ATOM 503 H6 CYT 16 -0.759 2.930 -4.022 1.00 0.00 A X-PLOR>ATOM 504 C2 CYT 16 -0.822 1.441 -4.703 1.00 0.00 A X-PLOR>ATOM 505 O2 CYT 16 -1.258 0.591 -2.866 1.00 0.00 A X-PLOR>ATOM 506 N3 CYT 16 -0.387 2.249 -1.791 1.00 0.00 A X-PLOR>ATOM 507 C4 CYT 16 0.593 3.597 -0.698 1.00 0.00 A X-PLOR>ATOM 508 N4 CYT 16 -0.447 2.034 -0.233 1.00 0.00 A X-PLOR>ATOM 509 H41 CYT 16 -0.028 2.304 -0.315 1.00 0.00 A X-PLOR>ATOM 510 H42 CYT 16 0.339 1.751 -0.792 1.00 0.00 A X-PLOR>ATOM 511 C5 CYT 16 -1.124 3.612 -2.746 1.00 0.00 A X-PLOR>ATOM 512 H5 CYT 16 -0.070 3.790 -2.080 1.00 0.00 A X-PLOR>ATOM 513 C2' CYT 16 0.379 2.331 -5.618 1.00 0.00 A X-PLOR>ATOM 514 H2' CYT 16 0.534 2.514 -4.031 1.00 0.00 A X-PLOR>ATOM 515 O2' CYT 16 -0.453 1.255 -5.838 1.00 0.00 A X-PLOR>ATOM 516 HO2' CYT 16 0.439 1.865 -5.035 1.00 0.00 A X-PLOR>ATOM 517 C3' CYT 16 0.068 2.710 -6.033 1.00 0.00 A X-PLOR>ATOM 518 H3' CYT 16 0.733 3.723 -3.372 1.00 0.00 A X-PLOR>ATOM 519 O3' CYT 16 0.301 3.654 -5.471 1.00 0.00 A X-PLOR>ATOM 520 P CYT 17 0.993 2.108 -7.953 1.00 0.00 A X-PLOR>ATOM 521 O1P CYT 17 1.440 2.456 -7.241 1.00 0.00 A X-PLOR>ATOM 522 O2P CYT 17 1.032 3.013 -7.163 1.00 0.00 A X-PLOR>ATOM 523 O5' CYT 17 1.586 2.491 -6.156 1.00 0.00 A X-PLOR>ATOM 524 C5' CYT 17 2.079 2.761 -6.484 1.00 0.00 A X-PLOR>ATOM 525 H5' CYT 17 1.697 2.365 -5.640 1.00 0.00 A X-PLOR>ATOM 526 H5'' CYT 17 1.162 1.529 -6.190 1.00 0.00 A X-PLOR>ATOM 527 C4' CYT 17 1.383 0.450 -6.780 1.00 0.00 A X-PLOR>ATOM 528 H4' CYT 17 1.357 1.047 -5.512 1.00 0.00 A X-PLOR>ATOM 529 O4' CYT 17 1.731 -0.414 -5.249 1.00 0.00 A X-PLOR>ATOM 530 C1' CYT 17 2.266 -0.815 -5.399 1.00 0.00 A X-PLOR>ATOM 531 H1' CYT 17 0.748 -1.076 -3.978 1.00 0.00 A X-PLOR>ATOM 532 N1 CYT 17 2.138 -0.469 -4.052 1.00 0.00 A X-PLOR>ATOM 533 C6 CYT 17 1.467 1.948 -3.559 1.00 0.00 A X-PLOR>ATOM 534 H6 CYT 17 1.397 1.774 -4.107 1.00 0.00 A X-PLOR>ATOM 535 C2 CYT 17 1.715 0.605 -4.668 1.00 0.00 A X-PLOR>ATOM 536 O2 CYT 17 1.558 -0.701 -4.417 1.00 0.00 A X-PLOR>ATOM 537 N3 CYT 17 2.276 1.249 -1.371 1.00 0.00 A X-PLOR>ATOM 538 C4 CYT 17 2.169 2.251 -1.185 1.00 0.00 A X-PLOR>ATOM 539 N4 CYT 17 1.524 1.084 0.239 1.00 0.00 A X-PLOR>ATOM 540 H41 CYT 17 1.663 1.798 -0.671 1.00 0.00 A X-PLOR>ATOM 541 H42 CYT 17 1.806 0.898 -0.001 1.00 0.00 A X-PLOR>ATOM 542 C5 CYT 17 1.925 2.430 -2.352 1.00 0.00 A X-PLOR>ATOM 543 H5 CYT 17 1.082 1.699 -2.765 1.00 0.00 A X-PLOR>ATOM 544 C2' CYT 17 2.315 -1.141 -6.088 1.00 0.00 A X-PLOR>ATOM 545 H2' CYT 17 2.509 -1.001 -4.653 1.00 0.00 A X-PLOR>ATOM 546 O2' CYT 17 1.721 -1.488 -5.439 1.00 0.00 A X-PLOR>ATOM 547 HO2' CYT 17 2.820 -0.650 -5.004 1.00 0.00 A X-PLOR>ATOM 548 C3' CYT 17 2.503 0.273 -6.270 1.00 0.00 A X-PLOR>ATOM 549 H3' CYT 17 2.845 2.007 -3.463 1.00 0.00 A X-PLOR>ATOM 550 O3' CYT 17 2.473 -0.207 -6.102 1.00 0.00 A X-PLOR>ATOM 551 P URI 18 3.186 0.197 -7.575 1.00 0.00 A X-PLOR>ATOM 552 O1P URI 18 3.283 1.330 -8.405 1.00 0.00 A X-PLOR>ATOM 553 O2P URI 18 3.333 0.626 -8.073 1.00 0.00 A X-PLOR>ATOM 554 O5' URI 18 4.052 -2.063 -6.972 1.00 0.00 A X-PLOR>ATOM 555 C5' URI 18 4.364 0.101 -6.607 1.00 0.00 A X-PLOR>ATOM 556 H5' URI 18 3.499 -1.515 -5.763 1.00 0.00 A X-PLOR>ATOM 557 H5'' URI 18 4.235 -0.743 -6.839 1.00 0.00 A X-PLOR>ATOM 558 C4' URI 18 4.610 -1.366 -5.842 1.00 0.00 A X-PLOR>ATOM 559 H4' URI 18 4.573 -0.476 -6.231 1.00 0.00 A X-PLOR>ATOM 560 O4' URI 18 3.984 -1.078 -4.525 1.00 0.00 A X-PLOR>ATOM 561 C1' URI 18 3.806 -2.607 -4.175 1.00 0.00 A X-PLOR>ATOM 562 H1' URI 18 4.090 -1.713 -3.795 1.00 0.00 A X-PLOR>ATOM 563 N1 URI 18 4.079 -0.242 -3.740 1.00 0.00 A X-PLOR>ATOM 564 C6 URI 18 3.793 -0.422 -4.128 1.00 0.00 A X-PLOR>ATOM 565 H6 URI 18 4.350 0.856 -3.218 1.00 0.00 A X-PLOR>ATOM 566 C2 URI 18 3.945 -0.809 -3.036 1.00 0.00 A X-PLOR>ATOM 567 O2 URI 18 4.448 0.192 -3.054 1.00 0.00 A X-PLOR>ATOM 568 N3 URI 18 3.653 0.377 -1.787 1.00 0.00 A X-PLOR>ATOM 569 H3 URI 18 4.317 -0.323 -0.777 1.00 0.00 A X-PLOR>ATOM 570 C4 URI 18 4.647 1.993 -2.470 1.00 0.00 A X-PLOR>ATOM 571 O4 URI 18 4.204 2.231 0.195 1.00 0.00 A X-PLOR>ATOM 572 C5 URI 18 3.458 1.116 -1.755 1.00 0.00 A X-PLOR>ATOM 573 H5 URI 18 2.657 1.203 -2.312 1.00 0.00 A X-PLOR>ATOM 574 C2' URI 18 5.363 -2.400 -4.480 1.00 0.00 A X-PLOR>ATOM 575 H2' URI 18 5.016 -1.657 -3.692 1.00 0.00 A X-PLOR>ATOM 576 O2' URI 18 5.162 -2.472 -4.026 1.00 0.00 A X-PLOR>ATOM 577 HO2' URI 18 5.409 -1.872 -4.547 1.00 0.00 A X-PLOR>ATOM 578 C3' URI 18 4.555 -1.428 -5.074 1.00 0.00 A X-PLOR>ATOM 579 H3' URI 18 5.025 0.106 -5.438 1.00 0.00 A X-PLOR>ATOM 580 O3' URI 18 5.759 0.983 -5.930 1.00 0.00 A X-PLOR>ATOM 581 P GUA 19 6.085 -1.690 -6.516 1.00 0.00 A X-PLOR>ATOM 582 O1P GUA 19 6.768 0.056 -7.188 1.00 0.00 A X-PLOR>ATOM 583 O2P GUA 19 6.435 -0.450 -7.266 1.00 0.00 A X-PLOR>ATOM 584 O5' GUA 19 7.041 -0.794 -5.229 1.00 0.00 A X-PLOR>ATOM 585 C5' GUA 19 8.667 0.111 -5.035 1.00 0.00 A X-PLOR>ATOM 586 H5' GUA 19 6.317 -2.280 -4.960 1.00 0.00 A X-PLOR>ATOM 587 H5'' GUA 19 7.276 -0.857 -5.365 1.00 0.00 A X-PLOR>ATOM 588 C4' GUA 19 7.601 -2.858 -4.336 1.00 0.00 A X-PLOR>ATOM 589 H4' GUA 19 7.610 -1.664 -4.514 1.00 0.00 A X-PLOR>ATOM 590 O4' GUA 19 7.627 -2.643 -3.120 1.00 0.00 A X-PLOR>ATOM 591 C1' GUA 19 7.786 -2.283 -3.191 1.00 0.00 A X-PLOR>ATOM 592 H1' GUA 19 6.716 -2.749 -2.724 1.00 0.00 A X-PLOR>ATOM 593 N9 GUA 19 7.674 -0.399 -3.732 1.00 0.00 A X-PLOR>ATOM 594 C4 GUA 19 7.870 -0.828 -3.096 1.00 0.00 A X-PLOR>ATOM 595 N3 GUA 19 7.642 -1.744 -1.358 1.00 0.00 A X-PLOR>ATOM 596 C2 GUA 19 8.496 -0.352 -0.742 1.00 0.00 A X-PLOR>ATOM 597 N2 GUA 19 7.208 -0.311 0.916 1.00 0.00 A X-PLOR>ATOM 598 H21 GUA 19 6.534 -1.919 0.944 1.00 0.00 A X-PLOR>ATOM 599 H22 GUA 19 7.299 -0.606 1.315 1.00 0.00 A X-PLOR>ATOM 600 N1 GUA 19 7.325 2.201 -0.167 1.00 0.00 A X-PLOR>ATOM 601 H1 GUA 19 7.018 1.251 0.603 1.00 0.00 A X-PLOR>ATOM 602 C6 GUA 19 8.123 0.945 -1.621 1.00 0.00 A X-PLOR>ATOM 603 O6 GUA 19 6.947 2.342 -0.538 1.00 0.00 A X-PLOR>ATOM 604 C5 GUA 19 7.831 1.523 -2.429 1.00 0.00 A X-PLOR>ATOM 605 N7 GUA 19 6.853 0.405 -3.509 1.00 0.00 A X-PLOR>ATOM 606 C8 GUA 19 5.694 -0.194 -1.898 1.00 0.00 A X-PLOR>ATOM 607 H8 GUA 19 6.184 -0.256 -3.873 1.00 0.00 A X-PLOR>ATOM 608 C2' GUA 19 9.402 -0.638 -3.916 1.00 0.00 A X-PLOR>ATOM 609 H2' GUA 19 8.873 -0.945 -3.095 1.00 0.00 A X-PLOR>ATOM 610 O2' GUA 19 9.024 -2.944 -3.772 1.00 0.00 A X-PLOR>ATOM 611 HO2' GUA 19 8.915 -3.413 -2.152 1.00 0.00 A X-PLOR>ATOM 612 C3' GUA 19 8.251 -2.092 -4.558 1.00 0.00 A X-PLOR>ATOM 613 H3' GUA 19 7.953 -0.313 -3.671 1.00 0.00 A X-PLOR>ATOM 614 O3' GUA 19 9.147 -2.329 -4.762 1.00 0.00 A X-PLOR>ATOM 615 P CYT 20 9.345 -2.201 -5.134 1.00 0.00 A X-PLOR>ATOM 616 O1P CYT 20 10.212 -0.946 -5.511 1.00 0.00 A X-PLOR>ATOM 617 O2P CYT 20 9.854 -3.380 -5.047 1.00 0.00 A X-PLOR>ATOM 618 O5' CYT 20 10.096 -2.251 -3.669 1.00 0.00 A X-PLOR>ATOM 619 C5' CYT 20 10.219 -2.408 -3.416 1.00 0.00 A X-PLOR>ATOM 620 H5' CYT 20 9.875 -2.053 -3.694 1.00 0.00 A X-PLOR>ATOM 621 H5'' CYT 20 10.223 -2.689 -3.380 1.00 0.00 A X-PLOR>ATOM 622 C4' CYT 20 11.480 -0.430 -3.777 1.00 0.00 A X-PLOR>ATOM 623 H4' CYT 20 10.555 -3.146 -2.741 1.00 0.00 A X-PLOR>ATOM 624 O4' CYT 20 10.268 -2.321 -1.829 1.00 0.00 A X-PLOR>ATOM 625 C1' CYT 20 9.852 -1.818 -0.911 1.00 0.00 A X-PLOR>ATOM 626 H1' CYT 20 9.443 -1.663 -0.833 1.00 0.00 A X-PLOR>ATOM 627 N1 CYT 20 10.663 -1.091 -1.861 1.00 0.00 A X-PLOR>ATOM 628 C6 CYT 20 10.152 0.175 -2.541 1.00 0.00 A X-PLOR>ATOM 629 H6 CYT 20 8.987 -0.759 -1.683 1.00 0.00 A X-PLOR>ATOM 630 C2 CYT 20 10.650 2.008 -1.110 1.00 0.00 A X-PLOR>ATOM 631 O2 CYT 20 9.666 0.830 -0.066 1.00 0.00 A X-PLOR>ATOM 632 N3 CYT 20 8.845 2.637 -1.222 1.00 0.00 A X-PLOR>ATOM 633 C4 CYT 20 8.147 2.685 -1.409 1.00 0.00 A X-PLOR>ATOM 634 N4 CYT 20 8.365 3.072 -0.494 1.00 0.00 A X-PLOR>ATOM 635 H41 CYT 20 7.940 2.252 -0.213 1.00 0.00 A X-PLOR>ATOM 636 H42 CYT 20 7.801 1.927 0.027 1.00 0.00 A X-PLOR>ATOM 637 C5 CYT 20 9.581 2.130 -2.920 1.00 0.00 A X-PLOR>ATOM 638 H5 CYT 20 8.580 0.418 -1.640 1.00 0.00 A X-PLOR>ATOM 639 C2' CYT 20 11.112 -1.743 -1.375 1.00 0.00 A X-PLOR>ATOM 640 H2' CYT 20 10.854 -2.374 -0.363 1.00 0.00 A X-PLOR>ATOM 641 O2' CYT 20 10.796 0.155 -2.304 1.00 0.00 A X-PLOR>ATOM 642 HO2' CYT 20 11.558 0.300 -1.296 1.00 0.00 A X-PLOR>ATOM 643 C3' CYT 20 12.186 -1.974 -1.692 1.00 0.00 A X-PLOR>ATOM 644 H3' CYT 20 9.963 -1.553 -1.640 1.00 0.00 A X-PLOR>ATOM 645 O3' CYT 20 12.042 -3.528 -1.949 1.00 0.00 A X-PLOR>ATOM 646 P CYT 21 12.257 -3.268 -2.525 1.00 0.00 A X-PLOR>ATOM 647 O1P CYT 21 13.430 -0.441 -3.826 1.00 0.00 A X-PLOR>ATOM 648 O2P CYT 21 13.376 -2.673 -3.311 1.00 0.00 A X-PLOR>ATOM 649 O5' CYT 21 12.981 -3.014 -1.834 1.00 0.00 A X-PLOR>ATOM 650 C5' CYT 21 12.257 -4.118 -1.387 1.00 0.00 A X-PLOR>ATOM 651 H5' CYT 21 12.061 -3.265 0.786 1.00 0.00 A X-PLOR>ATOM 652 H5'' CYT 21 12.517 -3.916 0.295 1.00 0.00 A X-PLOR>ATOM 653 C4' CYT 21 13.252 1.970 -1.754 1.00 0.00 A X-PLOR>ATOM 654 H4' CYT 21 14.022 0.311 -1.286 1.00 0.00 A X-PLOR>ATOM 655 O4' CYT 21 12.461 -1.313 1.590 1.00 0.00 A X-PLOR>ATOM 656 C1' CYT 21 12.416 -1.579 1.419 1.00 0.00 A X-PLOR>ATOM 657 H1' CYT 21 12.339 -1.504 1.683 1.00 0.00 A X-PLOR>ATOM 658 N1 CYT 21 11.784 -0.351 1.407 1.00 0.00 A X-PLOR>ATOM 659 C6 CYT 21 12.240 0.697 -0.518 1.00 0.00 A X-PLOR>ATOM 660 H6 CYT 21 11.517 1.313 -1.231 1.00 0.00 A X-PLOR>ATOM 661 C2 CYT 21 12.931 1.812 0.192 1.00 0.00 A X-PLOR>ATOM 662 O2 CYT 21 11.646 3.382 -0.033 1.00 0.00 A X-PLOR>ATOM 663 N3 CYT 21 11.215 2.428 -0.081 1.00 0.00 A X-PLOR>ATOM 664 C4 CYT 21 11.084 1.634 -2.095 1.00 0.00 A X-PLOR>ATOM 665 N4 CYT 21 10.003 3.459 -1.129 1.00 0.00 A X-PLOR>ATOM 666 H41 CYT 21 9.321 2.189 0.110 1.00 0.00 A X-PLOR>ATOM 667 H42 CYT 21 10.735 1.799 -0.830 1.00 0.00 A X-PLOR>ATOM 668 C5 CYT 21 10.811 2.726 -1.942 1.00 0.00 A X-PLOR>ATOM 669 H5 CYT 21 10.775 1.285 -1.393 1.00 0.00 A X-PLOR>ATOM 670 C2' CYT 21 13.189 0.219 -0.467 1.00 0.00 A X-PLOR>ATOM 671 H2' CYT 21 13.577 -0.932 -0.678 1.00 0.00 A X-PLOR>ATOM 672 O2' CYT 21 12.921 -1.598 1.680 1.00 0.00 A X-PLOR>ATOM 673 HO2' CYT 21 12.499 -1.548 2.101 1.00 0.00 A X-PLOR>ATOM 674 H3' CYT 21 13.424 1.388 -0.096 1.00 0.00 A X-PLOR>ATOM 675 C3' CYT 21 13.502 0.770 0.604 1.00 0.00 A X-PLOR>ATOM 676 O3' CYT 21 13.847 -0.711 0.255 1.00 0.00 A X-PLOR>ATOM 677 H3T CYT 21 14.233 -1.677 -1.465 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 =5894.713 grad(E)=202.324 E(BOND)=2022.123 E(ANGL)=2411.602 | | E(DIHE)=0.000 E(IMPR)=708.129 E(VDW )=34.694 E(CDIH)=96.409 | | E(NOE )=592.105 E(PLAN)=29.651 | ------------------------------------------------------------------------------- X-PLOR>evaluate ($e_minus=$ener) EVALUATE: symbol $E_MINUS set to 5894.71 (real) X-PLOR>coordinates copy end COOR: selected main coordinates copied to comp X-PLOR>vector do (x=store7) (all) SELRPN: 677 atoms have been selected out of 677 X-PLOR>vector do (y=store8) (all) SELRPN: 677 atoms have been selected out of 677 X-PLOR>vector do (z=store9) (all) SELRPN: 677 atoms have been selected out of 677 X-PLOR>energy end NBONDS: found 15852 intra-atom interactions --------------- cycle= 2 -------------------------------------------------- | Etotal =32518.647 grad(E)=214.182 E(BOND)=3475.466 E(ANGL)=9572.234 | | E(DIHE)=0.000 E(IMPR)=2052.542 E(VDW )=137.915 E(CDIH)=1862.513 | | E(NOE )=14948.915 E(PLAN)=469.062 | ------------------------------------------------------------------------------- X-PLOR>evaluate ($e_plus=$ener) EVALUATE: symbol $E_PLUS set to 32518.6 (real) X-PLOR>if ($e_plus > $e_minus) then NEXTCD: condition evaluated as true X-PLOR> evaluate ($hand=-1) EVALUATE: symbol $HAND set to -1.00000 (real) X-PLOR> coordinates swap end COOR: selected coordinates swaped (main<->comp) X-PLOR>else X-PLOR> evaluate ($hand=1) X-PLOR> vector do (vx=store4) (all) X-PLOR> vector do (vy=store5) (all) X-PLOR> vector do (vz=store6) (all) X-PLOR>end if X-PLOR> X-PLOR>! Increase VDW interaction and cool. X-PLOR> X-PLOR>restraints dihedral scale=800 end X-PLOR> X-PLOR>evaluate ($bath=$init_t) EVALUATE: symbol $BATH set to 3000.00 (real) X-PLOR>evaluate ($ncycle=($init_t-$final_t)/$tempstep) EVALUATE: symbol $NCYCLE set to 54.0000 (real) X-PLOR>evaluate ($nstep=int($cool_steps/$ncycle)) EVALUATE: symbol $NSTEP set to 138.000 (real) X-PLOR> X-PLOR>evaluate ($ini_rad=0.9) EVALUATE: symbol $INI_RAD set to 0.900000 (real) X-PLOR>evaluate ($fin_rad=0.75) EVALUATE: symbol $FIN_RAD set to 0.750000 (real) X-PLOR>evaluate ($radius=$ini_rad) EVALUATE: symbol $RADIUS set to 0.900000 (real) X-PLOR>evaluate ($radfact=($fin_rad/$ini_rad)^(1/$ncycle)) EVALUATE: symbol $RADFACT set to 0.996629 (real) X-PLOR>evaluate ($ini_con=0.003) EVALUATE: symbol $INI_CON set to 0.300000E-02 (real) X-PLOR>evaluate ($fin_con=4.0) EVALUATE: symbol $FIN_CON set to 4.00000 (real) X-PLOR>evaluate ($k_vdw=$ini_con) EVALUATE: symbol $K_VDW set to 0.300000E-02 (real) X-PLOR>evaluate ($k_vdwfact=($fin_con/$ini_con)^(1/$ncycle)) EVALUATE: symbol $K_VDWFACT set to 1.14253 (real) X-PLOR> X-PLOR>evaluate ($i_cool=0) EVALUATE: symbol $I_COOL set to 0.000000E+00 (real) X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 1.00000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2950.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.896966 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.342760E-02 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 8965 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=15880.210 E(kin)=6221.796 temperature=3083.161 | | Etotal =9658.414 grad(E)=258.771 E(BOND)=2022.123 E(ANGL)=2411.602 | | E(DIHE)=0.000 E(IMPR)=708.129 E(VDW )=38.448 E(CDIH)=3856.356 | | E(NOE )=592.105 E(PLAN)=29.651 | ------------------------------------------------------------------------------- NBONDS: found 9001 intra-atom interactions NBONDS: found 9013 intra-atom interactions NBONDS: found 9063 intra-atom interactions NBONDS: found 9041 intra-atom interactions NBONDS: found 9000 intra-atom interactions NBONDS: found 9036 intra-atom interactions NBONDS: found 9012 intra-atom interactions NBONDS: found 9032 intra-atom interactions NBONDS: found 9025 intra-atom interactions NBONDS: found 9067 intra-atom interactions NBONDS: found 9064 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=12207.904 E(kin)=6311.608 temperature=3127.667 | | Etotal =5896.295 grad(E)=201.107 E(BOND)=1876.157 E(ANGL)=2645.694 | | E(DIHE)=0.000 E(IMPR)=731.937 E(VDW )=41.535 E(CDIH)=107.351 | | E(NOE )=457.649 E(PLAN)=35.973 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.06023 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 2.00000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2900.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.893943 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.391615E-02 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 9079 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=12212.413 E(kin)=6311.608 temperature=3127.667 | | Etotal =5900.805 grad(E)=201.107 E(BOND)=1876.157 E(ANGL)=2645.694 | | E(DIHE)=0.000 E(IMPR)=731.937 E(VDW )=46.044 E(CDIH)=107.351 | | E(NOE )=457.649 E(PLAN)=35.973 | ------------------------------------------------------------------------------- NBONDS: found 9099 intra-atom interactions NBONDS: found 9067 intra-atom interactions NBONDS: found 9049 intra-atom interactions NBONDS: found 9092 intra-atom interactions NBONDS: found 9091 intra-atom interactions NBONDS: found 9125 intra-atom interactions NBONDS: found 9102 intra-atom interactions NBONDS: found 9070 intra-atom interactions NBONDS: found 9024 intra-atom interactions NBONDS: found 9040 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=11813.460 E(kin)=5876.479 temperature=2912.042 | | Etotal =5936.981 grad(E)=194.852 E(BOND)=1792.745 E(ANGL)=2824.224 | | E(DIHE)=0.000 E(IMPR)=690.857 E(VDW )=56.837 E(CDIH)=67.783 | | E(NOE )=476.989 E(PLAN)=27.546 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00415 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 3.00000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2850.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.890930 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.447434E-02 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 9031 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=11819.776 E(kin)=5876.479 temperature=2912.042 | | Etotal =5943.298 grad(E)=194.852 E(BOND)=1792.745 E(ANGL)=2824.224 | | E(DIHE)=0.000 E(IMPR)=690.857 E(VDW )=63.154 E(CDIH)=67.783 | | E(NOE )=476.989 E(PLAN)=27.546 | ------------------------------------------------------------------------------- NBONDS: found 9074 intra-atom interactions NBONDS: found 9043 intra-atom interactions NBONDS: found 9076 intra-atom interactions NBONDS: found 9006 intra-atom interactions NBONDS: found 9052 intra-atom interactions NBONDS: found 9081 intra-atom interactions NBONDS: found 9093 intra-atom interactions NBONDS: found 9144 intra-atom interactions NBONDS: found 9147 intra-atom interactions NBONDS: found 9138 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=11373.765 E(kin)=5851.091 temperature=2899.461 | | Etotal =5522.674 grad(E)=197.541 E(BOND)=1702.807 E(ANGL)=2620.545 | | E(DIHE)=0.000 E(IMPR)=559.755 E(VDW )=66.187 E(CDIH)=94.082 | | E(NOE )=451.851 E(PLAN)=27.446 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01735 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 4.00000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2800.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.887927 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.511209E-02 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 9167 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=11381.122 E(kin)=5851.091 temperature=2899.461 | | Etotal =5530.031 grad(E)=197.541 E(BOND)=1702.807 E(ANGL)=2620.545 | | E(DIHE)=0.000 E(IMPR)=559.755 E(VDW )=73.544 E(CDIH)=94.082 | | E(NOE )=451.851 E(PLAN)=27.446 | ------------------------------------------------------------------------------- NBONDS: found 9170 intra-atom interactions NBONDS: found 9229 intra-atom interactions NBONDS: found 9209 intra-atom interactions NBONDS: found 9185 intra-atom interactions NBONDS: found 9166 intra-atom interactions NBONDS: found 9124 intra-atom interactions NBONDS: found 9120 intra-atom interactions NBONDS: found 9101 intra-atom interactions NBONDS: found 9118 intra-atom interactions NBONDS: found 9094 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=11266.190 E(kin)=5709.439 temperature=2829.267 | | Etotal =5556.752 grad(E)=196.231 E(BOND)=1721.125 E(ANGL)=2607.227 | | E(DIHE)=0.000 E(IMPR)=688.810 E(VDW )=60.047 E(CDIH)=83.902 | | E(NOE )=369.609 E(PLAN)=26.031 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01045 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 5.00000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2750.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.884934 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.584073E-02 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 9090 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=11272.741 E(kin)=5709.439 temperature=2829.267 | | Etotal =5563.303 grad(E)=196.231 E(BOND)=1721.125 E(ANGL)=2607.227 | | E(DIHE)=0.000 E(IMPR)=688.810 E(VDW )=66.598 E(CDIH)=83.902 | | E(NOE )=369.609 E(PLAN)=26.031 | ------------------------------------------------------------------------------- NBONDS: found 9070 intra-atom interactions NBONDS: found 9049 intra-atom interactions NBONDS: found 9080 intra-atom interactions NBONDS: found 9127 intra-atom interactions NBONDS: found 9088 intra-atom interactions NBONDS: found 9045 intra-atom interactions NBONDS: found 9028 intra-atom interactions NBONDS: found 9002 intra-atom interactions NBONDS: found 9009 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=11115.647 E(kin)=5736.007 temperature=2842.433 | | Etotal =5379.639 grad(E)=193.860 E(BOND)=1580.899 E(ANGL)=2511.089 | | E(DIHE)=0.000 E(IMPR)=652.791 E(VDW )=70.602 E(CDIH)=56.104 | | E(NOE )=480.065 E(PLAN)=28.090 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.03361 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 6.00000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2700.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.881951 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.667324E-02 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 9003 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=11123.430 E(kin)=5736.007 temperature=2842.433 | | Etotal =5387.423 grad(E)=193.861 E(BOND)=1580.899 E(ANGL)=2511.089 | | E(DIHE)=0.000 E(IMPR)=652.791 E(VDW )=78.385 E(CDIH)=56.104 | | E(NOE )=480.065 E(PLAN)=28.090 | ------------------------------------------------------------------------------- NBONDS: found 9072 intra-atom interactions NBONDS: found 9137 intra-atom interactions NBONDS: found 9220 intra-atom interactions NBONDS: found 9262 intra-atom interactions NBONDS: found 9283 intra-atom interactions NBONDS: found 9313 intra-atom interactions NBONDS: found 9416 intra-atom interactions NBONDS: found 9450 intra-atom interactions NBONDS: found 9490 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=10953.152 E(kin)=5590.274 temperature=2770.215 | | Etotal =5362.878 grad(E)=186.193 E(BOND)=1729.346 E(ANGL)=2267.950 | | E(DIHE)=0.000 E(IMPR)=719.482 E(VDW )=98.052 E(CDIH)=39.516 | | E(NOE )=488.305 E(PLAN)=20.227 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.02601 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 7.00000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2650.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.878979 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.762440E-02 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 9486 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=10964.096 E(kin)=5590.274 temperature=2770.215 | | Etotal =5373.822 grad(E)=186.194 E(BOND)=1729.346 E(ANGL)=2267.950 | | E(DIHE)=0.000 E(IMPR)=719.482 E(VDW )=108.996 E(CDIH)=39.516 | | E(NOE )=488.305 E(PLAN)=20.227 | ------------------------------------------------------------------------------- NBONDS: found 9599 intra-atom interactions NBONDS: found 9596 intra-atom interactions NBONDS: found 9633 intra-atom interactions NBONDS: found 9614 intra-atom interactions NBONDS: found 9608 intra-atom interactions NBONDS: found 9656 intra-atom interactions NBONDS: found 9721 intra-atom interactions NBONDS: found 9774 intra-atom interactions NBONDS: found 9741 intra-atom interactions NBONDS: found 9754 intra-atom interactions NBONDS: found 9766 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=10599.181 E(kin)=5246.669 temperature=2599.945 | | Etotal =5352.512 grad(E)=191.984 E(BOND)=1672.903 E(ANGL)=2329.338 | | E(DIHE)=0.000 E(IMPR)=710.391 E(VDW )=118.507 E(CDIH)=43.445 | | E(NOE )=450.734 E(PLAN)=27.194 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.981111 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 8.00000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2600.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.876016 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.871114E-02 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 9769 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=10612.445 E(kin)=5246.669 temperature=2599.945 | | Etotal =5365.776 grad(E)=191.984 E(BOND)=1672.903 E(ANGL)=2329.338 | | E(DIHE)=0.000 E(IMPR)=710.391 E(VDW )=131.772 E(CDIH)=43.445 | | E(NOE )=450.734 E(PLAN)=27.194 | ------------------------------------------------------------------------------- NBONDS: found 9805 intra-atom interactions NBONDS: found 9825 intra-atom interactions NBONDS: found 9875 intra-atom interactions NBONDS: found 9958 intra-atom interactions NBONDS: found 9978 intra-atom interactions NBONDS: found 9985 intra-atom interactions NBONDS: found 9948 intra-atom interactions NBONDS: found 9970 intra-atom interactions NBONDS: found 9963 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=10463.308 E(kin)=5279.806 temperature=2616.366 | | Etotal =5183.502 grad(E)=182.197 E(BOND)=1654.984 E(ANGL)=2218.836 | | E(DIHE)=0.000 E(IMPR)=571.479 E(VDW )=135.544 E(CDIH)=61.731 | | E(NOE )=509.350 E(PLAN)=31.578 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00629 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 9.00000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2550.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.873063 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.995278E-02 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 9967 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=10478.456 E(kin)=5279.806 temperature=2616.366 | | Etotal =5198.650 grad(E)=182.198 E(BOND)=1654.984 E(ANGL)=2218.836 | | E(DIHE)=0.000 E(IMPR)=571.479 E(VDW )=150.693 E(CDIH)=61.731 | | E(NOE )=509.350 E(PLAN)=31.578 | ------------------------------------------------------------------------------- NBONDS: found 9955 intra-atom interactions NBONDS: found 10026 intra-atom interactions NBONDS: found 10011 intra-atom interactions NBONDS: found 10018 intra-atom interactions NBONDS: found 10041 intra-atom interactions NBONDS: found 10056 intra-atom interactions NBONDS: found 10005 intra-atom interactions NBONDS: found 10041 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=10343.274 E(kin)=5128.931 temperature=2541.601 | | Etotal =5214.342 grad(E)=190.263 E(BOND)=1620.068 E(ANGL)=2204.458 | | E(DIHE)=0.000 E(IMPR)=706.637 E(VDW )=139.812 E(CDIH)=73.489 | | E(NOE )=434.235 E(PLAN)=35.642 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.996706 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 10.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2500.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.870120 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.113714E-01 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 10010 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=10358.902 E(kin)=5128.931 temperature=2541.601 | | Etotal =5229.970 grad(E)=190.265 E(BOND)=1620.068 E(ANGL)=2204.458 | | E(DIHE)=0.000 E(IMPR)=706.637 E(VDW )=155.440 E(CDIH)=73.489 | | E(NOE )=434.235 E(PLAN)=35.642 | ------------------------------------------------------------------------------- NBONDS: found 10013 intra-atom interactions NBONDS: found 10103 intra-atom interactions NBONDS: found 10108 intra-atom interactions NBONDS: found 10104 intra-atom interactions NBONDS: found 10061 intra-atom interactions NBONDS: found 9994 intra-atom interactions NBONDS: found 9913 intra-atom interactions NBONDS: found 9906 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=10210.015 E(kin)=5056.741 temperature=2505.827 | | Etotal =5153.274 grad(E)=180.014 E(BOND)=1641.135 E(ANGL)=2164.087 | | E(DIHE)=0.000 E(IMPR)=616.604 E(VDW )=138.789 E(CDIH)=81.322 | | E(NOE )=481.423 E(PLAN)=29.914 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00233 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 11.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2450.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.867187 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.129922E-01 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 9909 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=10225.351 E(kin)=5056.741 temperature=2505.827 | | Etotal =5168.610 grad(E)=180.016 E(BOND)=1641.135 E(ANGL)=2164.087 | | E(DIHE)=0.000 E(IMPR)=616.604 E(VDW )=154.125 E(CDIH)=81.322 | | E(NOE )=481.423 E(PLAN)=29.914 | ------------------------------------------------------------------------------- NBONDS: found 9905 intra-atom interactions NBONDS: found 9896 intra-atom interactions NBONDS: found 9887 intra-atom interactions NBONDS: found 9912 intra-atom interactions NBONDS: found 9876 intra-atom interactions NBONDS: found 9832 intra-atom interactions NBONDS: found 9761 intra-atom interactions NBONDS: found 9786 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=9858.134 E(kin)=5027.013 temperature=2491.096 | | Etotal =4831.120 grad(E)=185.274 E(BOND)=1638.478 E(ANGL)=1983.943 | | E(DIHE)=0.000 E(IMPR)=626.255 E(VDW )=139.396 E(CDIH)=65.363 | | E(NOE )=357.162 E(PLAN)=20.523 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01677 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 12.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2400.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.864265 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.148440E-01 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 9777 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=9873.474 E(kin)=5027.013 temperature=2491.096 | | Etotal =4846.461 grad(E)=185.275 E(BOND)=1638.478 E(ANGL)=1983.943 | | E(DIHE)=0.000 E(IMPR)=626.255 E(VDW )=154.737 E(CDIH)=65.363 | | E(NOE )=357.162 E(PLAN)=20.523 | ------------------------------------------------------------------------------- NBONDS: found 9736 intra-atom interactions NBONDS: found 9690 intra-atom interactions NBONDS: found 9705 intra-atom interactions NBONDS: found 9687 intra-atom interactions NBONDS: found 9653 intra-atom interactions NBONDS: found 9621 intra-atom interactions NBONDS: found 9583 intra-atom interactions NBONDS: found 9616 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=9673.506 E(kin)=5046.692 temperature=2500.848 | | Etotal =4626.814 grad(E)=174.568 E(BOND)=1404.553 E(ANGL)=2039.175 | | E(DIHE)=0.000 E(IMPR)=612.445 E(VDW )=169.067 E(CDIH)=47.680 | | E(NOE )=328.738 E(PLAN)=25.155 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.04202 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 13.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2350.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.861351 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.169598E-01 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 9610 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=9692.377 E(kin)=5046.692 temperature=2500.848 | | Etotal =4645.685 grad(E)=174.570 E(BOND)=1404.553 E(ANGL)=2039.175 | | E(DIHE)=0.000 E(IMPR)=612.445 E(VDW )=187.938 E(CDIH)=47.680 | | E(NOE )=328.738 E(PLAN)=25.155 | ------------------------------------------------------------------------------- NBONDS: found 9568 intra-atom interactions NBONDS: found 9533 intra-atom interactions NBONDS: found 9524 intra-atom interactions NBONDS: found 9502 intra-atom interactions NBONDS: found 9541 intra-atom interactions NBONDS: found 9489 intra-atom interactions NBONDS: found 9523 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=9641.921 E(kin)=4479.732 temperature=2219.895 | | Etotal =5162.189 grad(E)=182.030 E(BOND)=1577.203 E(ANGL)=2270.030 | | E(DIHE)=0.000 E(IMPR)=575.207 E(VDW )=201.180 E(CDIH)=100.736 | | E(NOE )=405.102 E(PLAN)=32.731 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.944636 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 14.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2300.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.858448 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.193772E-01 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 9497 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=9664.519 E(kin)=4479.732 temperature=2219.895 | | Etotal =5184.787 grad(E)=182.030 E(BOND)=1577.203 E(ANGL)=2270.030 | | E(DIHE)=0.000 E(IMPR)=575.207 E(VDW )=223.778 E(CDIH)=100.736 | | E(NOE )=405.102 E(PLAN)=32.731 | ------------------------------------------------------------------------------- NBONDS: found 9516 intra-atom interactions NBONDS: found 9622 intra-atom interactions NBONDS: found 9608 intra-atom interactions NBONDS: found 9609 intra-atom interactions NBONDS: found 9567 intra-atom interactions NBONDS: found 9605 intra-atom interactions NBONDS: found 9624 intra-atom interactions NBONDS: found 9517 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=9530.630 E(kin)=4491.228 temperature=2225.592 | | Etotal =5039.402 grad(E)=182.586 E(BOND)=1477.138 E(ANGL)=2125.429 | | E(DIHE)=0.000 E(IMPR)=685.825 E(VDW )=209.076 E(CDIH)=106.134 | | E(NOE )=411.148 E(PLAN)=24.651 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.967649 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 15.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2250.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.855555 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.221391E-01 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 9516 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=9553.906 E(kin)=4491.228 temperature=2225.592 | | Etotal =5062.678 grad(E)=182.587 E(BOND)=1477.138 E(ANGL)=2125.429 | | E(DIHE)=0.000 E(IMPR)=685.825 E(VDW )=232.352 E(CDIH)=106.134 | | E(NOE )=411.148 E(PLAN)=24.651 | ------------------------------------------------------------------------------- NBONDS: found 9488 intra-atom interactions NBONDS: found 9441 intra-atom interactions NBONDS: found 9388 intra-atom interactions NBONDS: found 9357 intra-atom interactions NBONDS: found 9341 intra-atom interactions NBONDS: found 9284 intra-atom interactions NBONDS: found 9287 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=9370.099 E(kin)=4315.166 temperature=2138.346 | | Etotal =5054.933 grad(E)=191.319 E(BOND)=1526.292 E(ANGL)=2101.900 | | E(DIHE)=0.000 E(IMPR)=740.794 E(VDW )=187.832 E(CDIH)=90.825 | | E(NOE )=379.627 E(PLAN)=27.662 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.950376 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 16.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2200.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.852671 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.252947E-01 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 9281 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=9390.738 E(kin)=4315.166 temperature=2138.346 | | Etotal =5075.572 grad(E)=191.319 E(BOND)=1526.292 E(ANGL)=2101.900 | | E(DIHE)=0.000 E(IMPR)=740.794 E(VDW )=208.471 E(CDIH)=90.825 | | E(NOE )=379.627 E(PLAN)=27.662 | ------------------------------------------------------------------------------- NBONDS: found 9297 intra-atom interactions NBONDS: found 9260 intra-atom interactions NBONDS: found 9242 intra-atom interactions NBONDS: found 9231 intra-atom interactions NBONDS: found 9214 intra-atom interactions NBONDS: found 9172 intra-atom interactions NBONDS: found 9188 intra-atom interactions NBONDS: found 9153 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=8953.335 E(kin)=4412.753 temperature=2186.705 | | Etotal =4540.582 grad(E)=175.274 E(BOND)=1400.683 E(ANGL)=1959.639 | | E(DIHE)=0.000 E(IMPR)=562.904 E(VDW )=196.156 E(CDIH)=87.427 | | E(NOE )=313.111 E(PLAN)=20.660 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.993957 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 17.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2150.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.849797 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.289000E-01 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 9116 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=8975.012 E(kin)=4412.753 temperature=2186.705 | | Etotal =4562.259 grad(E)=175.277 E(BOND)=1400.683 E(ANGL)=1959.639 | | E(DIHE)=0.000 E(IMPR)=562.904 E(VDW )=217.833 E(CDIH)=87.427 | | E(NOE )=313.111 E(PLAN)=20.660 | ------------------------------------------------------------------------------- NBONDS: found 9117 intra-atom interactions NBONDS: found 9048 intra-atom interactions NBONDS: found 9076 intra-atom interactions NBONDS: found 9045 intra-atom interactions NBONDS: found 9038 intra-atom interactions NBONDS: found 8998 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=8791.272 E(kin)=4356.063 temperature=2158.612 | | Etotal =4435.208 grad(E)=172.361 E(BOND)=1447.443 E(ANGL)=1809.945 | | E(DIHE)=0.000 E(IMPR)=537.502 E(VDW )=200.852 E(CDIH)=69.886 | | E(NOE )=347.578 E(PLAN)=22.003 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00401 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 18.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2100.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.846932 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.330193E-01 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 9013 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=8813.342 E(kin)=4356.063 temperature=2158.612 | | Etotal =4457.279 grad(E)=172.365 E(BOND)=1447.443 E(ANGL)=1809.945 | | E(DIHE)=0.000 E(IMPR)=537.502 E(VDW )=222.923 E(CDIH)=69.886 | | E(NOE )=347.578 E(PLAN)=22.003 | ------------------------------------------------------------------------------- NBONDS: found 8982 intra-atom interactions NBONDS: found 8915 intra-atom interactions NBONDS: found 8895 intra-atom interactions NBONDS: found 8860 intra-atom interactions NBONDS: found 8772 intra-atom interactions NBONDS: found 8778 intra-atom interactions NBONDS: found 8706 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=8579.927 E(kin)=4220.555 temperature=2091.462 | | Etotal =4359.373 grad(E)=172.444 E(BOND)=1375.189 E(ANGL)=1904.602 | | E(DIHE)=0.000 E(IMPR)=507.207 E(VDW )=189.707 E(CDIH)=66.367 | | E(NOE )=287.726 E(PLAN)=28.575 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.995934 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 19.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2050.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.844078 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.377257E-01 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 8732 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=8600.589 E(kin)=4220.555 temperature=2091.462 | | Etotal =4380.035 grad(E)=172.445 E(BOND)=1375.189 E(ANGL)=1904.602 | | E(DIHE)=0.000 E(IMPR)=507.207 E(VDW )=210.369 E(CDIH)=66.367 | | E(NOE )=287.726 E(PLAN)=28.575 | ------------------------------------------------------------------------------- NBONDS: found 8741 intra-atom interactions NBONDS: found 8778 intra-atom interactions NBONDS: found 8748 intra-atom interactions NBONDS: found 8703 intra-atom interactions NBONDS: found 8643 intra-atom interactions NBONDS: found 8600 intra-atom interactions NBONDS: found 8598 intra-atom interactions NBONDS: found 8646 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=8449.948 E(kin)=4185.434 temperature=2074.058 | | Etotal =4264.513 grad(E)=168.223 E(BOND)=1296.277 E(ANGL)=1830.486 | | E(DIHE)=0.000 E(IMPR)=558.733 E(VDW )=184.885 E(CDIH)=48.370 | | E(NOE )=317.626 E(PLAN)=28.136 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01174 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 20.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2000.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.841233 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.431028E-01 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 8621 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=8470.020 E(kin)=4185.434 temperature=2074.058 | | Etotal =4284.585 grad(E)=168.224 E(BOND)=1296.277 E(ANGL)=1830.486 | | E(DIHE)=0.000 E(IMPR)=558.733 E(VDW )=204.957 E(CDIH)=48.370 | | E(NOE )=317.626 E(PLAN)=28.136 | ------------------------------------------------------------------------------- NBONDS: found 8652 intra-atom interactions NBONDS: found 8665 intra-atom interactions NBONDS: found 8648 intra-atom interactions NBONDS: found 8570 intra-atom interactions NBONDS: found 8519 intra-atom interactions NBONDS: found 8449 intra-atom interactions NBONDS: found 8475 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=8272.430 E(kin)=4019.461 temperature=1991.811 | | Etotal =4252.969 grad(E)=167.438 E(BOND)=1333.192 E(ANGL)=1800.224 | | E(DIHE)=0.000 E(IMPR)=523.421 E(VDW )=176.489 E(CDIH)=40.445 | | E(NOE )=350.132 E(PLAN)=29.067 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.995906 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 21.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1950.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.838397 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.492465E-01 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 8472 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=8291.449 E(kin)=4019.461 temperature=1991.811 | | Etotal =4271.989 grad(E)=167.439 E(BOND)=1333.192 E(ANGL)=1800.224 | | E(DIHE)=0.000 E(IMPR)=523.421 E(VDW )=195.509 E(CDIH)=40.445 | | E(NOE )=350.132 E(PLAN)=29.067 | ------------------------------------------------------------------------------- NBONDS: found 8464 intra-atom interactions NBONDS: found 8443 intra-atom interactions NBONDS: found 8433 intra-atom interactions NBONDS: found 8377 intra-atom interactions NBONDS: found 8362 intra-atom interactions NBONDS: found 8343 intra-atom interactions NBONDS: found 8383 intra-atom interactions NBONDS: found 8350 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=7973.152 E(kin)=4033.412 temperature=1998.725 | | Etotal =3939.741 grad(E)=163.379 E(BOND)=1180.777 E(ANGL)=1673.339 | | E(DIHE)=0.000 E(IMPR)=537.703 E(VDW )=201.065 E(CDIH)=66.909 | | E(NOE )=241.415 E(PLAN)=38.534 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.02499 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 22.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1900.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.835571 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.562658E-01 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 8391 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=7995.051 E(kin)=4033.412 temperature=1998.725 | | Etotal =3961.639 grad(E)=163.382 E(BOND)=1180.777 E(ANGL)=1673.339 | | E(DIHE)=0.000 E(IMPR)=537.703 E(VDW )=222.963 E(CDIH)=66.909 | | E(NOE )=241.415 E(PLAN)=38.534 | ------------------------------------------------------------------------------- NBONDS: found 8406 intra-atom interactions NBONDS: found 8427 intra-atom interactions NBONDS: found 8398 intra-atom interactions NBONDS: found 8353 intra-atom interactions NBONDS: found 8368 intra-atom interactions NBONDS: found 8401 intra-atom interactions NBONDS: found 8410 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=7840.489 E(kin)=3810.860 temperature=1888.441 | | Etotal =4029.630 grad(E)=159.164 E(BOND)=1317.675 E(ANGL)=1653.594 | | E(DIHE)=0.000 E(IMPR)=435.765 E(VDW )=240.261 E(CDIH)=57.218 | | E(NOE )=296.123 E(PLAN)=28.994 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.993916 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 23.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1850.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.832755 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.642856E-01 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 8418 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=7866.739 E(kin)=3810.860 temperature=1888.441 | | Etotal =4055.879 grad(E)=159.169 E(BOND)=1317.675 E(ANGL)=1653.594 | | E(DIHE)=0.000 E(IMPR)=435.765 E(VDW )=266.510 E(CDIH)=57.218 | | E(NOE )=296.123 E(PLAN)=28.994 | ------------------------------------------------------------------------------- NBONDS: found 8390 intra-atom interactions NBONDS: found 8417 intra-atom interactions NBONDS: found 8484 intra-atom interactions NBONDS: found 8499 intra-atom interactions NBONDS: found 8470 intra-atom interactions NBONDS: found 8506 intra-atom interactions NBONDS: found 8480 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=7841.310 E(kin)=3652.986 temperature=1810.208 | | Etotal =4188.323 grad(E)=171.437 E(BOND)=1296.433 E(ANGL)=1788.809 | | E(DIHE)=0.000 E(IMPR)=503.616 E(VDW )=265.937 E(CDIH)=28.495 | | E(NOE )=272.723 E(PLAN)=32.310 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.978491 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 24.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1800.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.829948 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.734485E-01 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 8480 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=7870.268 E(kin)=3652.986 temperature=1810.208 | | Etotal =4217.282 grad(E)=171.443 E(BOND)=1296.433 E(ANGL)=1788.809 | | E(DIHE)=0.000 E(IMPR)=503.616 E(VDW )=294.895 E(CDIH)=28.495 | | E(NOE )=272.723 E(PLAN)=32.310 | ------------------------------------------------------------------------------- NBONDS: found 8499 intra-atom interactions NBONDS: found 8472 intra-atom interactions NBONDS: found 8460 intra-atom interactions NBONDS: found 8383 intra-atom interactions NBONDS: found 8311 intra-atom interactions NBONDS: found 8320 intra-atom interactions NBONDS: found 8299 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=7534.661 E(kin)=3671.092 temperature=1819.180 | | Etotal =3863.568 grad(E)=158.882 E(BOND)=1145.508 E(ANGL)=1730.831 | | E(DIHE)=0.000 E(IMPR)=439.810 E(VDW )=262.356 E(CDIH)=27.405 | | E(NOE )=227.890 E(PLAN)=29.768 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01066 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 25.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1750.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.827150 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.839174E-01 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 8293 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=7562.943 E(kin)=3671.092 temperature=1819.180 | | Etotal =3891.851 grad(E)=158.885 E(BOND)=1145.508 E(ANGL)=1730.831 | | E(DIHE)=0.000 E(IMPR)=439.810 E(VDW )=290.639 E(CDIH)=27.405 | | E(NOE )=227.890 E(PLAN)=29.768 | ------------------------------------------------------------------------------- NBONDS: found 8257 intra-atom interactions NBONDS: found 8255 intra-atom interactions NBONDS: found 8184 intra-atom interactions NBONDS: found 8164 intra-atom interactions NBONDS: found 8129 intra-atom interactions NBONDS: found 8112 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=7364.981 E(kin)=3611.106 temperature=1789.455 | | Etotal =3753.875 grad(E)=161.860 E(BOND)=1199.955 E(ANGL)=1533.566 | | E(DIHE)=0.000 E(IMPR)=463.891 E(VDW )=247.122 E(CDIH)=48.755 | | E(NOE )=229.150 E(PLAN)=31.437 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.02255 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 26.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1700.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.824362 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.958785E-01 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 8111 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=7391.500 E(kin)=3611.106 temperature=1789.455 | | Etotal =3780.395 grad(E)=161.861 E(BOND)=1199.955 E(ANGL)=1533.566 | | E(DIHE)=0.000 E(IMPR)=463.891 E(VDW )=273.641 E(CDIH)=48.755 | | E(NOE )=229.150 E(PLAN)=31.437 | ------------------------------------------------------------------------------- NBONDS: found 8111 intra-atom interactions NBONDS: found 8134 intra-atom interactions NBONDS: found 8116 intra-atom interactions NBONDS: found 8113 intra-atom interactions NBONDS: found 8072 intra-atom interactions NBONDS: found 8135 intra-atom interactions NBONDS: found 8096 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=7209.451 E(kin)=3451.426 temperature=1710.326 | | Etotal =3758.025 grad(E)=158.987 E(BOND)=1160.788 E(ANGL)=1522.390 | | E(DIHE)=0.000 E(IMPR)=490.948 E(VDW )=287.614 E(CDIH)=48.365 | | E(NOE )=230.150 E(PLAN)=17.770 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00607 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 27.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1650.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.821584 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.109545 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 8059 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=7240.595 E(kin)=3451.426 temperature=1710.326 | | Etotal =3789.170 grad(E)=158.989 E(BOND)=1160.788 E(ANGL)=1522.390 | | E(DIHE)=0.000 E(IMPR)=490.948 E(VDW )=318.759 E(CDIH)=48.365 | | E(NOE )=230.150 E(PLAN)=17.770 | ------------------------------------------------------------------------------- NBONDS: found 8042 intra-atom interactions NBONDS: found 8047 intra-atom interactions NBONDS: found 8022 intra-atom interactions NBONDS: found 8010 intra-atom interactions NBONDS: found 8044 intra-atom interactions NBONDS: found 8047 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=7055.486 E(kin)=3405.625 temperature=1687.630 | | Etotal =3649.861 grad(E)=155.039 E(BOND)=1113.565 E(ANGL)=1496.689 | | E(DIHE)=0.000 E(IMPR)=423.815 E(VDW )=293.917 E(CDIH)=75.143 | | E(NOE )=212.541 E(PLAN)=34.192 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.02281 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 28.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1600.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.818815 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.125158 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 8052 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=7087.507 E(kin)=3405.625 temperature=1687.630 | | Etotal =3681.882 grad(E)=155.043 E(BOND)=1113.565 E(ANGL)=1496.689 | | E(DIHE)=0.000 E(IMPR)=423.815 E(VDW )=325.938 E(CDIH)=75.143 | | E(NOE )=212.541 E(PLAN)=34.192 | ------------------------------------------------------------------------------- NBONDS: found 8096 intra-atom interactions NBONDS: found 8152 intra-atom interactions NBONDS: found 8155 intra-atom interactions NBONDS: found 8192 intra-atom interactions NBONDS: found 8167 intra-atom interactions NBONDS: found 8177 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=6855.248 E(kin)=3185.145 temperature=1578.373 | | Etotal =3670.102 grad(E)=154.598 E(BOND)=1102.571 E(ANGL)=1482.600 | | E(DIHE)=0.000 E(IMPR)=458.451 E(VDW )=327.129 E(CDIH)=58.389 | | E(NOE )=204.710 E(PLAN)=36.252 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.986483 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 29.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1550.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.816055 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.142998 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 8159 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=6890.399 E(kin)=3185.145 temperature=1578.373 | | Etotal =3705.253 grad(E)=154.609 E(BOND)=1102.571 E(ANGL)=1482.600 | | E(DIHE)=0.000 E(IMPR)=458.451 E(VDW )=362.280 E(CDIH)=58.389 | | E(NOE )=204.710 E(PLAN)=36.252 | ------------------------------------------------------------------------------- NBONDS: found 8167 intra-atom interactions NBONDS: found 8218 intra-atom interactions NBONDS: found 8170 intra-atom interactions NBONDS: found 8220 intra-atom interactions NBONDS: found 8254 intra-atom interactions NBONDS: found 8224 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=6745.343 E(kin)=3236.283 temperature=1603.714 | | Etotal =3509.060 grad(E)=149.002 E(BOND)=1070.423 E(ANGL)=1419.273 | | E(DIHE)=0.000 E(IMPR)=348.138 E(VDW )=342.620 E(CDIH)=56.845 | | E(NOE )=241.484 E(PLAN)=30.278 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.03465 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 30.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1500.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.813304 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.163380 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 8208 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=6781.916 E(kin)=3236.283 temperature=1603.714 | | Etotal =3545.633 grad(E)=149.002 E(BOND)=1070.423 E(ANGL)=1419.273 | | E(DIHE)=0.000 E(IMPR)=348.138 E(VDW )=379.193 E(CDIH)=56.845 | | E(NOE )=241.484 E(PLAN)=30.278 | ------------------------------------------------------------------------------- NBONDS: found 8202 intra-atom interactions NBONDS: found 8189 intra-atom interactions NBONDS: found 8157 intra-atom interactions NBONDS: found 8173 intra-atom interactions NBONDS: found 8150 intra-atom interactions NBONDS: found 8164 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=6500.603 E(kin)=3113.294 temperature=1542.768 | | Etotal =3387.310 grad(E)=146.269 E(BOND)=1009.621 E(ANGL)=1386.108 | | E(DIHE)=0.000 E(IMPR)=370.012 E(VDW )=364.834 E(CDIH)=58.514 | | E(NOE )=175.906 E(PLAN)=22.313 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.02851 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 31.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1450.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.810563 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.186667 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 8164 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=6540.068 E(kin)=3113.294 temperature=1542.768 | | Etotal =3426.774 grad(E)=146.259 E(BOND)=1009.621 E(ANGL)=1386.108 | | E(DIHE)=0.000 E(IMPR)=370.012 E(VDW )=404.299 E(CDIH)=58.514 | | E(NOE )=175.906 E(PLAN)=22.313 | ------------------------------------------------------------------------------- NBONDS: found 8199 intra-atom interactions NBONDS: found 8236 intra-atom interactions NBONDS: found 8200 intra-atom interactions NBONDS: found 8163 intra-atom interactions NBONDS: found 8130 intra-atom interactions NBONDS: found 8120 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=6309.935 E(kin)=2988.910 temperature=1481.131 | | Etotal =3321.024 grad(E)=142.915 E(BOND)=919.819 E(ANGL)=1388.700 | | E(DIHE)=0.000 E(IMPR)=399.272 E(VDW )=371.481 E(CDIH)=32.659 | | E(NOE )=191.161 E(PLAN)=17.933 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.02147 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 32.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1400.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.807831 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.213273 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 8109 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=6349.606 E(kin)=2988.910 temperature=1481.131 | | Etotal =3360.695 grad(E)=142.915 E(BOND)=919.819 E(ANGL)=1388.700 | | E(DIHE)=0.000 E(IMPR)=399.272 E(VDW )=411.152 E(CDIH)=32.659 | | E(NOE )=191.161 E(PLAN)=17.933 | ------------------------------------------------------------------------------- NBONDS: found 8118 intra-atom interactions NBONDS: found 8104 intra-atom interactions NBONDS: found 8100 intra-atom interactions NBONDS: found 8084 intra-atom interactions NBONDS: found 8092 intra-atom interactions NBONDS: found 8125 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=6161.736 E(kin)=2902.681 temperature=1438.400 | | Etotal =3259.056 grad(E)=144.669 E(BOND)=1007.486 E(ANGL)=1344.273 | | E(DIHE)=0.000 E(IMPR)=328.968 E(VDW )=358.710 E(CDIH)=22.773 | | E(NOE )=174.415 E(PLAN)=22.431 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.02743 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 33.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1350.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.805108 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.243672 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 8148 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=6199.406 E(kin)=2902.681 temperature=1438.400 | | Etotal =3296.725 grad(E)=144.672 E(BOND)=1007.486 E(ANGL)=1344.273 | | E(DIHE)=0.000 E(IMPR)=328.968 E(VDW )=396.380 E(CDIH)=22.773 | | E(NOE )=174.415 E(PLAN)=22.431 | ------------------------------------------------------------------------------- NBONDS: found 8183 intra-atom interactions NBONDS: found 8154 intra-atom interactions NBONDS: found 8098 intra-atom interactions NBONDS: found 8087 intra-atom interactions NBONDS: found 8069 intra-atom interactions NBONDS: found 8013 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=5835.368 E(kin)=2720.109 temperature=1347.928 | | Etotal =3115.260 grad(E)=139.085 E(BOND)=961.826 E(ANGL)=1275.581 | | E(DIHE)=0.000 E(IMPR)=354.756 E(VDW )=304.284 E(CDIH)=34.738 | | E(NOE )=164.972 E(PLAN)=19.103 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.998465 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 34.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1300.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.802394 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.278404 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 8029 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=5866.728 E(kin)=2720.109 temperature=1347.928 | | Etotal =3146.619 grad(E)=139.085 E(BOND)=961.826 E(ANGL)=1275.581 | | E(DIHE)=0.000 E(IMPR)=354.756 E(VDW )=335.643 E(CDIH)=34.738 | | E(NOE )=164.972 E(PLAN)=19.103 | ------------------------------------------------------------------------------- NBONDS: found 8083 intra-atom interactions NBONDS: found 8079 intra-atom interactions NBONDS: found 8016 intra-atom interactions NBONDS: found 8015 intra-atom interactions NBONDS: found 8006 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=5737.012 E(kin)=2634.127 temperature=1305.320 | | Etotal =3102.885 grad(E)=137.340 E(BOND)=899.527 E(ANGL)=1264.446 | | E(DIHE)=0.000 E(IMPR)=354.184 E(VDW )=373.437 E(CDIH)=39.558 | | E(NOE )=145.092 E(PLAN)=26.641 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00409 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 35.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1250.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.799689 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.318086 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 8054 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=5776.190 E(kin)=2634.127 temperature=1305.320 | | Etotal =3142.064 grad(E)=137.342 E(BOND)=899.527 E(ANGL)=1264.446 | | E(DIHE)=0.000 E(IMPR)=354.184 E(VDW )=412.615 E(CDIH)=39.558 | | E(NOE )=145.092 E(PLAN)=26.641 | ------------------------------------------------------------------------------- NBONDS: found 8014 intra-atom interactions NBONDS: found 7949 intra-atom interactions NBONDS: found 7905 intra-atom interactions NBONDS: found 7863 intra-atom interactions NBONDS: found 7888 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=5602.534 E(kin)=2480.052 temperature=1228.970 | | Etotal =3122.482 grad(E)=136.979 E(BOND)=851.939 E(ANGL)=1286.472 | | E(DIHE)=0.000 E(IMPR)=329.142 E(VDW )=394.520 E(CDIH)=94.674 | | E(NOE )=144.300 E(PLAN)=21.434 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.983176 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 36.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1200.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.796994 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.363424 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7839 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=5644.761 E(kin)=2480.052 temperature=1228.970 | | Etotal =3164.710 grad(E)=136.992 E(BOND)=851.939 E(ANGL)=1286.472 | | E(DIHE)=0.000 E(IMPR)=329.142 E(VDW )=436.747 E(CDIH)=94.674 | | E(NOE )=144.300 E(PLAN)=21.434 | ------------------------------------------------------------------------------- NBONDS: found 7811 intra-atom interactions NBONDS: found 7834 intra-atom interactions NBONDS: found 7818 intra-atom interactions NBONDS: found 7806 intra-atom interactions NBONDS: found 7773 intra-atom interactions NBONDS: found 7776 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=5404.594 E(kin)=2493.512 temperature=1235.640 | | Etotal =2911.082 grad(E)=129.930 E(BOND)=809.183 E(ANGL)=1120.874 | | E(DIHE)=0.000 E(IMPR)=333.051 E(VDW )=439.055 E(CDIH)=30.266 | | E(NOE )=152.587 E(PLAN)=26.066 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.02970 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 37.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1150.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.794308 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.415225 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7779 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=5451.284 E(kin)=2493.512 temperature=1235.640 | | Etotal =2957.772 grad(E)=129.931 E(BOND)=809.183 E(ANGL)=1120.874 | | E(DIHE)=0.000 E(IMPR)=333.051 E(VDW )=485.745 E(CDIH)=30.266 | | E(NOE )=152.587 E(PLAN)=26.066 | ------------------------------------------------------------------------------- NBONDS: found 7801 intra-atom interactions NBONDS: found 7831 intra-atom interactions NBONDS: found 7754 intra-atom interactions NBONDS: found 7709 intra-atom interactions NBONDS: found 7688 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=5223.061 E(kin)=2334.183 temperature=1156.686 | | Etotal =2888.878 grad(E)=128.919 E(BOND)=777.173 E(ANGL)=1063.319 | | E(DIHE)=0.000 E(IMPR)=303.732 E(VDW )=459.223 E(CDIH)=54.769 | | E(NOE )=203.168 E(PLAN)=27.494 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00581 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 38.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1100.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.791630 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.474408 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7713 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=5271.718 E(kin)=2334.183 temperature=1156.686 | | Etotal =2937.535 grad(E)=128.932 E(BOND)=777.173 E(ANGL)=1063.319 | | E(DIHE)=0.000 E(IMPR)=303.732 E(VDW )=507.880 E(CDIH)=54.769 | | E(NOE )=203.168 E(PLAN)=27.494 | ------------------------------------------------------------------------------- NBONDS: found 7755 intra-atom interactions NBONDS: found 7747 intra-atom interactions NBONDS: found 7758 intra-atom interactions NBONDS: found 7719 intra-atom interactions NBONDS: found 7665 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=5102.533 E(kin)=2265.429 temperature=1122.615 | | Etotal =2837.104 grad(E)=129.407 E(BOND)=770.785 E(ANGL)=1067.213 | | E(DIHE)=0.000 E(IMPR)=338.165 E(VDW )=390.380 E(CDIH)=19.377 | | E(NOE )=223.599 E(PLAN)=27.585 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.02056 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 39.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1050.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.788962 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.542028 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7683 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=5141.935 E(kin)=2265.429 temperature=1122.615 | | Etotal =2876.506 grad(E)=129.399 E(BOND)=770.785 E(ANGL)=1067.213 | | E(DIHE)=0.000 E(IMPR)=338.165 E(VDW )=429.783 E(CDIH)=19.377 | | E(NOE )=223.599 E(PLAN)=27.585 | ------------------------------------------------------------------------------- NBONDS: found 7646 intra-atom interactions NBONDS: found 7605 intra-atom interactions NBONDS: found 7576 intra-atom interactions NBONDS: found 7538 intra-atom interactions NBONDS: found 7513 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=4896.874 E(kin)=2173.151 temperature=1076.888 | | Etotal =2723.723 grad(E)=125.650 E(BOND)=708.053 E(ANGL)=1064.795 | | E(DIHE)=0.000 E(IMPR)=280.657 E(VDW )=412.939 E(CDIH)=32.538 | | E(NOE )=206.472 E(PLAN)=18.268 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.02561 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 40.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1000.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.786303 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.619285 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7504 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=4938.407 E(kin)=2173.151 temperature=1076.888 | | Etotal =2765.256 grad(E)=125.683 E(BOND)=708.053 E(ANGL)=1064.795 | | E(DIHE)=0.000 E(IMPR)=280.657 E(VDW )=454.472 E(CDIH)=32.538 | | E(NOE )=206.472 E(PLAN)=18.268 | ------------------------------------------------------------------------------- NBONDS: found 7506 intra-atom interactions NBONDS: found 7540 intra-atom interactions NBONDS: found 7528 intra-atom interactions NBONDS: found 7531 intra-atom interactions NBONDS: found 7548 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=4715.326 E(kin)=2031.536 temperature=1006.711 | | Etotal =2683.790 grad(E)=120.558 E(BOND)=740.448 E(ANGL)=1021.991 | | E(DIHE)=0.000 E(IMPR)=283.619 E(VDW )=419.798 E(CDIH)=20.696 | | E(NOE )=176.014 E(PLAN)=21.224 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00671 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 41.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 950.000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.783652 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.707555 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7581 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=4757.338 E(kin)=2031.536 temperature=1006.711 | | Etotal =2725.802 grad(E)=120.578 E(BOND)=740.448 E(ANGL)=1021.991 | | E(DIHE)=0.000 E(IMPR)=283.619 E(VDW )=461.810 E(CDIH)=20.696 | | E(NOE )=176.014 E(PLAN)=21.224 | ------------------------------------------------------------------------------- NBONDS: found 7619 intra-atom interactions NBONDS: found 7588 intra-atom interactions NBONDS: found 7531 intra-atom interactions NBONDS: found 7599 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=4533.959 E(kin)=1885.912 temperature=934.549 | | Etotal =2648.047 grad(E)=118.228 E(BOND)=624.756 E(ANGL)=1067.141 | | E(DIHE)=0.000 E(IMPR)=292.375 E(VDW )=442.562 E(CDIH)=26.282 | | E(NOE )=176.901 E(PLAN)=18.030 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.983735 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 42.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 900.000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.781011 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.808405 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7653 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=4577.864 E(kin)=1885.912 temperature=934.549 | | Etotal =2691.952 grad(E)=118.227 E(BOND)=624.756 E(ANGL)=1067.141 | | E(DIHE)=0.000 E(IMPR)=292.375 E(VDW )=486.467 E(CDIH)=26.282 | | E(NOE )=176.901 E(PLAN)=18.030 | ------------------------------------------------------------------------------- NBONDS: found 7675 intra-atom interactions NBONDS: found 7706 intra-atom interactions NBONDS: found 7712 intra-atom interactions NBONDS: found 7736 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=4333.119 E(kin)=1773.362 temperature=878.775 | | Etotal =2559.757 grad(E)=112.412 E(BOND)=664.478 E(ANGL)=931.204 | | E(DIHE)=0.000 E(IMPR)=259.699 E(VDW )=460.460 E(CDIH)=14.201 | | E(NOE )=212.959 E(PLAN)=16.756 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.976417 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 43.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 850.000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.778378 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.923631 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7747 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=4378.418 E(kin)=1773.362 temperature=878.775 | | Etotal =2605.056 grad(E)=112.433 E(BOND)=664.478 E(ANGL)=931.204 | | E(DIHE)=0.000 E(IMPR)=259.699 E(VDW )=505.760 E(CDIH)=14.201 | | E(NOE )=212.959 E(PLAN)=16.756 | ------------------------------------------------------------------------------- NBONDS: found 7759 intra-atom interactions NBONDS: found 7782 intra-atom interactions NBONDS: found 7831 intra-atom interactions NBONDS: found 7850 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=4189.146 E(kin)=1770.671 temperature=877.442 | | Etotal =2418.475 grad(E)=110.179 E(BOND)=546.879 E(ANGL)=880.529 | | E(DIHE)=0.000 E(IMPR)=237.503 E(VDW )=500.455 E(CDIH)=39.412 | | E(NOE )=195.116 E(PLAN)=18.581 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.03228 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 44.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 800.000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.775755 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 1.05528 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7881 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=4237.461 E(kin)=1770.671 temperature=877.442 | | Etotal =2466.790 grad(E)=110.194 E(BOND)=546.879 E(ANGL)=880.529 | | E(DIHE)=0.000 E(IMPR)=237.503 E(VDW )=548.769 E(CDIH)=39.412 | | E(NOE )=195.116 E(PLAN)=18.581 | ------------------------------------------------------------------------------- NBONDS: found 7849 intra-atom interactions NBONDS: found 7870 intra-atom interactions NBONDS: found 7875 intra-atom interactions NBONDS: found 7897 intra-atom interactions NBONDS: found 7897 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=3996.393 E(kin)=1544.371 temperature=765.301 | | Etotal =2452.022 grad(E)=109.563 E(BOND)=598.911 E(ANGL)=921.356 | | E(DIHE)=0.000 E(IMPR)=240.733 E(VDW )=480.976 E(CDIH)=19.574 | | E(NOE )=169.299 E(PLAN)=21.174 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.956626 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 45.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 750.000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.773140 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 1.20569 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7897 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=4041.815 E(kin)=1544.371 temperature=765.301 | | Etotal =2497.444 grad(E)=109.552 E(BOND)=598.911 E(ANGL)=921.356 | | E(DIHE)=0.000 E(IMPR)=240.733 E(VDW )=526.398 E(CDIH)=19.574 | | E(NOE )=169.299 E(PLAN)=21.174 | ------------------------------------------------------------------------------- NBONDS: found 7885 intra-atom interactions NBONDS: found 7884 intra-atom interactions NBONDS: found 7836 intra-atom interactions NBONDS: found 7787 intra-atom interactions NBONDS: found 7822 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=3880.600 E(kin)=1491.520 temperature=739.111 | | Etotal =2389.081 grad(E)=102.043 E(BOND)=552.309 E(ANGL)=876.540 | | E(DIHE)=0.000 E(IMPR)=202.581 E(VDW )=542.614 E(CDIH)=27.622 | | E(NOE )=172.827 E(PLAN)=14.588 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.985481 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 46.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 700.000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.770534 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 1.37755 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7834 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=3934.533 E(kin)=1491.520 temperature=739.111 | | Etotal =2443.013 grad(E)=102.072 E(BOND)=552.309 E(ANGL)=876.540 | | E(DIHE)=0.000 E(IMPR)=202.581 E(VDW )=596.546 E(CDIH)=27.622 | | E(NOE )=172.827 E(PLAN)=14.588 | ------------------------------------------------------------------------------- NBONDS: found 7890 intra-atom interactions NBONDS: found 7897 intra-atom interactions NBONDS: found 7877 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=3748.878 E(kin)=1463.514 temperature=725.233 | | Etotal =2285.364 grad(E)=100.515 E(BOND)=501.548 E(ANGL)=844.381 | | E(DIHE)=0.000 E(IMPR)=188.142 E(VDW )=538.353 E(CDIH)=26.123 | | E(NOE )=173.482 E(PLAN)=13.336 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.03605 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 47.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 650.000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.767937 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 1.57389 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7902 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=3800.343 E(kin)=1463.514 temperature=725.233 | | Etotal =2336.829 grad(E)=100.562 E(BOND)=501.548 E(ANGL)=844.381 | | E(DIHE)=0.000 E(IMPR)=188.142 E(VDW )=589.818 E(CDIH)=26.123 | | E(NOE )=173.482 E(PLAN)=13.336 | ------------------------------------------------------------------------------- NBONDS: found 7885 intra-atom interactions NBONDS: found 7886 intra-atom interactions NBONDS: found 7869 intra-atom interactions NBONDS: found 7934 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=3552.477 E(kin)=1297.130 temperature=642.782 | | Etotal =2255.347 grad(E)=98.346 E(BOND)=470.455 E(ANGL)=798.602 | | E(DIHE)=0.000 E(IMPR)=193.895 E(VDW )=590.099 E(CDIH)=32.921 | | E(NOE )=158.306 E(PLAN)=11.069 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.988896 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 48.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 600.000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.765348 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 1.79823 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7957 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=3609.420 E(kin)=1297.130 temperature=642.782 | | Etotal =2312.291 grad(E)=98.331 E(BOND)=470.455 E(ANGL)=798.602 | | E(DIHE)=0.000 E(IMPR)=193.895 E(VDW )=647.043 E(CDIH)=32.921 | | E(NOE )=158.306 E(PLAN)=11.069 | ------------------------------------------------------------------------------- NBONDS: found 7968 intra-atom interactions NBONDS: found 7947 intra-atom interactions NBONDS: found 7949 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=3401.880 E(kin)=1249.280 temperature=619.071 | | Etotal =2152.600 grad(E)=93.353 E(BOND)=424.296 E(ANGL)=749.538 | | E(DIHE)=0.000 E(IMPR)=178.229 E(VDW )=585.946 E(CDIH)=38.035 | | E(NOE )=163.556 E(PLAN)=12.998 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.03178 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 49.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 550.000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.762769 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 2.05454 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7951 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=3456.412 E(kin)=1249.280 temperature=619.071 | | Etotal =2207.132 grad(E)=93.357 E(BOND)=424.296 E(ANGL)=749.538 | | E(DIHE)=0.000 E(IMPR)=178.229 E(VDW )=640.479 E(CDIH)=38.035 | | E(NOE )=163.556 E(PLAN)=12.998 | ------------------------------------------------------------------------------- NBONDS: found 7935 intra-atom interactions NBONDS: found 7894 intra-atom interactions NBONDS: found 7896 intra-atom interactions NBONDS: found 7782 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=3265.831 E(kin)=1075.696 temperature=533.052 | | Etotal =2190.136 grad(E)=90.640 E(BOND)=463.308 E(ANGL)=735.887 | | E(DIHE)=0.000 E(IMPR)=172.625 E(VDW )=600.311 E(CDIH)=30.324 | | E(NOE )=174.372 E(PLAN)=13.309 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.969186 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 50.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 500.000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.760198 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 2.34738 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7776 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=3323.129 E(kin)=1075.696 temperature=533.052 | | Etotal =2247.433 grad(E)=90.662 E(BOND)=463.308 E(ANGL)=735.887 | | E(DIHE)=0.000 E(IMPR)=172.625 E(VDW )=657.609 E(CDIH)=30.324 | | E(NOE )=174.372 E(PLAN)=13.309 | ------------------------------------------------------------------------------- NBONDS: found 7738 intra-atom interactions NBONDS: found 7745 intra-atom interactions NBONDS: found 7745 intra-atom interactions NBONDS: found 7749 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=3125.059 E(kin)=1026.565 temperature=508.706 | | Etotal =2098.494 grad(E)=85.867 E(BOND)=388.038 E(ANGL)=722.786 | | E(DIHE)=0.000 E(IMPR)=134.967 E(VDW )=629.591 E(CDIH)=31.174 | | E(NOE )=175.289 E(PLAN)=16.647 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01741 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 51.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 450.000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.757635 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 2.68196 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7732 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=3185.117 E(kin)=1026.565 temperature=508.706 | | Etotal =2158.552 grad(E)=85.917 E(BOND)=388.038 E(ANGL)=722.786 | | E(DIHE)=0.000 E(IMPR)=134.967 E(VDW )=689.649 E(CDIH)=31.174 | | E(NOE )=175.289 E(PLAN)=16.647 | ------------------------------------------------------------------------------- NBONDS: found 7702 intra-atom interactions NBONDS: found 7697 intra-atom interactions NBONDS: found 7672 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=3007.021 E(kin)=910.250 temperature=451.067 | | Etotal =2096.771 grad(E)=80.883 E(BOND)=374.678 E(ANGL)=722.229 | | E(DIHE)=0.000 E(IMPR)=152.417 E(VDW )=660.522 E(CDIH)=19.761 | | E(NOE )=150.099 E(PLAN)=17.064 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00237 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 52.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 400.000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.755082 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 3.06423 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7681 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=3069.580 E(kin)=910.250 temperature=451.067 | | Etotal =2159.329 grad(E)=80.895 E(BOND)=374.678 E(ANGL)=722.229 | | E(DIHE)=0.000 E(IMPR)=152.417 E(VDW )=723.081 E(CDIH)=19.761 | | E(NOE )=150.099 E(PLAN)=17.064 | ------------------------------------------------------------------------------- NBONDS: found 7645 intra-atom interactions NBONDS: found 7701 intra-atom interactions NBONDS: found 7733 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=2847.811 E(kin)=801.359 temperature=397.107 | | Etotal =2046.452 grad(E)=76.662 E(BOND)=342.356 E(ANGL)=663.668 | | E(DIHE)=0.000 E(IMPR)=149.193 E(VDW )=666.922 E(CDIH)=29.699 | | E(NOE )=181.141 E(PLAN)=13.472 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.992767 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 53.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 350.000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.752537 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 3.50099 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7741 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=2911.141 E(kin)=801.359 temperature=397.107 | | Etotal =2109.782 grad(E)=76.689 E(BOND)=342.356 E(ANGL)=663.668 | | E(DIHE)=0.000 E(IMPR)=149.193 E(VDW )=730.251 E(CDIH)=29.699 | | E(NOE )=181.141 E(PLAN)=13.472 | ------------------------------------------------------------------------------- NBONDS: found 7711 intra-atom interactions NBONDS: found 7686 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=2701.057 E(kin)=706.698 temperature=350.199 | | Etotal =1994.359 grad(E)=71.783 E(BOND)=341.436 E(ANGL)=609.827 | | E(DIHE)=0.000 E(IMPR)=112.612 E(VDW )=682.442 E(CDIH)=36.149 | | E(NOE )=199.207 E(PLAN)=12.686 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00057 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 54.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 300.000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.750000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 4.00000 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7693 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=2764.780 E(kin)=706.698 temperature=350.199 | | Etotal =2058.082 grad(E)=71.782 E(BOND)=341.436 E(ANGL)=609.827 | | E(DIHE)=0.000 E(IMPR)=112.612 E(VDW )=746.165 E(CDIH)=36.149 | | E(NOE )=199.207 E(PLAN)=12.686 | ------------------------------------------------------------------------------- NBONDS: found 7697 intra-atom interactions NBONDS: found 7672 intra-atom interactions NBONDS: found 7674 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=2564.437 E(kin)=632.838 temperature=313.598 | | Etotal =1931.598 grad(E)=63.936 E(BOND)=276.948 E(ANGL)=598.259 | | E(DIHE)=0.000 E(IMPR)=106.677 E(VDW )=715.956 E(CDIH)=22.889 | | E(NOE )=196.985 E(PLAN)=13.884 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.04533 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> 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 =1432.065 grad(E)=9.190 E(BOND)=96.487 E(ANGL)=374.790 | | E(DIHE)=0.000 E(IMPR)=40.762 E(VDW )=708.746 E(CDIH)=25.583 | | E(NOE )=172.956 E(PLAN)=12.742 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =1394.584 grad(E)=3.287 E(BOND)=89.241 E(ANGL)=350.689 | | E(DIHE)=0.000 E(IMPR)=33.507 E(VDW )=711.623 E(CDIH)=25.007 | | E(NOE )=171.622 E(PLAN)=12.895 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0000 ----------------------- | Etotal =1381.981 grad(E)=3.790 E(BOND)=88.813 E(ANGL)=347.693 | | E(DIHE)=0.000 E(IMPR)=31.762 E(VDW )=707.628 E(CDIH)=25.456 | | E(NOE )=168.198 E(PLAN)=12.431 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0001 ----------------------- | Etotal =1373.558 grad(E)=2.564 E(BOND)=90.277 E(ANGL)=347.960 | | E(DIHE)=0.000 E(IMPR)=30.113 E(VDW )=701.459 E(CDIH)=26.132 | | E(NOE )=166.019 E(PLAN)=11.598 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0000 ----------------------- | Etotal =1368.060 grad(E)=2.301 E(BOND)=87.870 E(ANGL)=345.826 | | E(DIHE)=0.000 E(IMPR)=29.781 E(VDW )=702.562 E(CDIH)=25.794 | | E(NOE )=164.964 E(PLAN)=11.265 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0001 ----------------------- | Etotal =1364.073 grad(E)=1.608 E(BOND)=88.060 E(ANGL)=345.998 | | E(DIHE)=0.000 E(IMPR)=28.687 E(VDW )=699.998 E(CDIH)=26.108 | | E(NOE )=164.080 E(PLAN)=11.142 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0001 ----------------------- | Etotal =1361.334 grad(E)=1.757 E(BOND)=87.784 E(ANGL)=345.008 | | E(DIHE)=0.000 E(IMPR)=28.336 E(VDW )=699.223 E(CDIH)=26.568 | | E(NOE )=163.386 E(PLAN)=11.030 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0000 ----------------------- | Etotal =1358.925 grad(E)=1.477 E(BOND)=87.112 E(ANGL)=343.046 | | E(DIHE)=0.000 E(IMPR)=28.260 E(VDW )=702.017 E(CDIH)=25.807 | | E(NOE )=162.061 E(PLAN)=10.622 | ------------------------------------------------------------------------------- --------------- cycle= 225 ------ stepsize= 0.0001 ----------------------- | Etotal =1357.182 grad(E)=0.902 E(BOND)=87.649 E(ANGL)=342.429 | | E(DIHE)=0.000 E(IMPR)=28.006 E(VDW )=700.598 E(CDIH)=26.170 | | E(NOE )=161.780 E(PLAN)=10.549 | ------------------------------------------------------------------------------- NBONDS: found 7661 intra-atom interactions --------------- cycle= 250 ------ stepsize= 0.0000 ----------------------- | Etotal =1356.124 grad(E)=1.120 E(BOND)=87.500 E(ANGL)=342.367 | | E(DIHE)=0.000 E(IMPR)=27.986 E(VDW )=699.716 E(CDIH)=26.390 | | E(NOE )=161.646 E(PLAN)=10.520 | ------------------------------------------------------------------------------- --------------- cycle= 275 ------ stepsize= 0.0000 ----------------------- | Etotal =1354.811 grad(E)=1.739 E(BOND)=86.724 E(ANGL)=341.476 | | E(DIHE)=0.000 E(IMPR)=27.789 E(VDW )=701.568 E(CDIH)=26.435 | | E(NOE )=160.283 E(PLAN)=10.537 | ------------------------------------------------------------------------------- --------------- cycle= 300 ------ stepsize= 0.0001 ----------------------- | Etotal =1353.645 grad(E)=1.499 E(BOND)=86.731 E(ANGL)=340.555 | | E(DIHE)=0.000 E(IMPR)=27.858 E(VDW )=701.891 E(CDIH)=26.516 | | E(NOE )=159.513 E(PLAN)=10.582 | ------------------------------------------------------------------------------- --------------- cycle= 325 ------ stepsize= 0.0001 ----------------------- | Etotal =1352.593 grad(E)=1.731 E(BOND)=87.224 E(ANGL)=340.034 | | E(DIHE)=0.000 E(IMPR)=27.839 E(VDW )=701.493 E(CDIH)=26.369 | | E(NOE )=159.110 E(PLAN)=10.525 | ------------------------------------------------------------------------------- --------------- cycle= 350 ------ stepsize= 0.0000 ----------------------- | Etotal =1351.680 grad(E)=1.460 E(BOND)=87.002 E(ANGL)=339.769 | | E(DIHE)=0.000 E(IMPR)=27.649 E(VDW )=702.778 E(CDIH)=26.215 | | E(NOE )=157.855 E(PLAN)=10.412 | ------------------------------------------------------------------------------- --------------- cycle= 375 ------ stepsize= 0.0000 ----------------------- | Etotal =1350.804 grad(E)=1.146 E(BOND)=87.058 E(ANGL)=340.372 | | E(DIHE)=0.000 E(IMPR)=27.696 E(VDW )=702.128 E(CDIH)=26.438 | | E(NOE )=156.779 E(PLAN)=10.332 | ------------------------------------------------------------------------------- --------------- cycle= 400 ------ stepsize= 0.0000 ----------------------- | Etotal =1350.389 grad(E)=0.859 E(BOND)=86.898 E(ANGL)=340.250 | | E(DIHE)=0.000 E(IMPR)=27.664 E(VDW )=702.715 E(CDIH)=26.677 | | E(NOE )=155.902 E(PLAN)=10.282 | ------------------------------------------------------------------------------- %POWELL-ERR: Line search abandoned 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. (A 10 C3' |A 10 O3' ) 1.474 1.423 0.051 5.120 1982.674 (A 11 C5' |A 11 C4' ) 1.564 1.510 0.054 5.736 1982.674 (A 11 N9 |A 11 C8 ) 1.429 1.373 0.056 5.357 1734.375 (A 12 P |A 12 O5' ) 1.649 1.593 0.056 10.633 3350.720 (A 12 O5' |A 12 C5' ) 1.510 1.425 0.085 12.306 1709.551 Number of violations greater 0.050: 5 RMS deviation= 0.007 X-PLOR>evaluate ($rms_bond=$result) EVALUATE: symbol $RMS_BOND set to 0.741551E-02 (real) X-PLOR>evaluate ($v_bond=$violations) EVALUATE: symbol $V_BOND set to 5.00000 (real) X-PLOR>print threshold=5 angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. (A 9 C4' |A 9 C3' |A 9 O3' ) 116.115 110.500 5.615 4.275 445.032 (A 10 C2' |A 10 C3' |A 10 O3' ) 116.578 111.000 5.578 3.637 383.726 (A 11 P |A 11 O5' |A 11 C5' ) 126.335 120.900 5.435 10.573 1175.163 (A 11 C5' |A 11 C4' |A 11 C3' ) 121.991 115.500 6.491 6.275 488.878 (A 11 O4' |A 11 C4' |A 11 C3' ) 95.721 105.500 -9.779 16.348 561.212 (A 11 C1' |A 11 N9 |A 11 C4 ) 117.224 126.300 -9.076 8.519 339.499 (A 11 C1' |A 11 N9 |A 11 C8 ) 137.795 127.700 10.095 10.538 339.499 (A 11 C1' |A 11 C2' |A 11 C3' ) 94.605 101.500 -6.895 19.665 1357.996 (A 11 C2' |A 11 C3' |A 11 O3' ) 126.443 111.000 15.443 27.876 383.726 (A 12 O2P |A 12 P |A 12 O5' ) 115.050 108.300 6.750 5.728 412.677 (A 12 P |A 12 O5' |A 12 C5' ) 128.874 120.900 7.974 22.763 1175.163 (A 12 C1' |A 12 C2' |A 12 O2' ) 105.063 110.600 -5.537 3.340 357.719 (A 11 O3' |A 12 P |A 12 O5' ) 97.930 104.000 -6.070 9.353 833.356 Number of violations greater 5.000: 13 RMS deviation= 1.167 X-PLOR>evaluate ($rms_angl=$result) EVALUATE: symbol $RMS_ANGL set to 1.16729 (real) X-PLOR>evaluate ($v_angl=$violations) EVALUATE: symbol $V_ANGL set to 13.0000 (real) X-PLOR>print threshold=15 dihedrals CODDIH: dihedral type-based parameters retrieved (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 15.000: 0 X-PLOR>evaluate ($rms_dihe=$result) EVALUATE: symbol $RMS_DIHE set to 0.000000E+00 (real) X-PLOR>evaluate ($v_dihe=$violations) EVALUATE: symbol $V_DIHE set to 0.000000E+00 (real) X-PLOR>print threshold=5 impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 0 RMS deviation= 0.531 X-PLOR>evaluate ($rms_impr=$result) EVALUATE: symbol $RMS_IMPR set to 0.531386 (real) X-PLOR>evaluate ($v_impr=$violations) EVALUATE: symbol $V_IMPR set to 0.000000E+00 (real) X-PLOR>print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 100.000 AVERage=center POTEntial=square-well SQCOnstant= 1.000 SQEXponent= 2 SQOFfset= 0.000 ======================================== set-i-atoms A 10 CYT H1' set-j-atoms A 11 ADE H8 R= 5.652 NOE= 4.00 (- 1.00/+ 1.00) Delta= -0.652 E(NOE)= 42.469 ======================================== set-i-atoms A 10 CYT H4' set-j-atoms A 11 ADE H8 R= 5.445 NOE= 4.00 (- 1.00/+ 1.00) Delta= -0.445 E(NOE)= 19.770 ======================================== set-i-atoms A 11 ADE H2' set-j-atoms A 12 URI H6 R= 4.557 NOE= 3.00 (- 1.00/+ 1.00) Delta= -0.557 E(NOE)= 31.038 ======================================== set-i-atoms A 12 URI H1' set-j-atoms A 12 URI H4' R= 2.738 NOE= 4.00 (- 1.00/+ 1.00) Delta= 0.262 E(NOE)= 6.888 ======================================== set-i-atoms A 12 URI H6 set-j-atoms A 13 ADE H8 R= 5.222 NOE= 4.00 (- 1.00/+ 1.00) Delta= -0.222 E(NOE)= 4.912 NOEPRI: RMS diff. = 0.041, #(violat.> 0.2)= 5 of 928 NOEs NOEPRI: RMS diff. class NIL = 0.041, #(viol.> 0.2)= 5 of 928 NOEs X-PLOR>evaluate ($rms_noe=$result) EVALUATE: symbol $RMS_NOE set to 0.409876E-01 (real) X-PLOR>evaluate ($v_noe=$violations) EVALUATE: symbol $V_NOE set to 5.00000 (real) X-PLOR>print threshold=5 cdih Total number of dihedral angle restraints= 203 overall scale = 800.0000 ======================================== A 11 ADE C3' A 11 ADE O3' A 12 URI P A 12 URI O5' Dihedral= -32.957 Energy= 0.020 C= 1.000 Equil= -71.000 Delta= -8.043 Range= 30.000 Exponent= 2 ======================================== A 11 ADE O4' A 11 ADE C1' A 11 ADE N9 A 11 ADE C4 Dihedral= -122.877 Energy= 0.008 C= 1.000 Equil= -158.000 Delta= -5.123 Range= 30.000 Exponent= 2 Number of dihedral angle restraints= 203 Number of violations greater than 5.000: 2 RMS deviation= 0.734 X-PLOR>evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.734343 (real) X-PLOR>evaluate ($v_cdih=$violations) EVALUATE: symbol $V_CDIH set to 2.00000 (real) X-PLOR> X-PLOR>set echo=off message=off end Energy: bond 86.898, angle 340.25, dihedral 0, improper 27.6642, NOE 155.902, c-dihedral 26.6771, planar 10.2821, VdW 702.715, total 1350.39 RMSD: bond 7.415511E-03, angle 1.16729, dihedral 0, improper 0.531386, NOE 4.098759E-02, c-dihedral 0.734343 Violations: bond 5, angle 13, dihedral 0, improper 0, NOE 5, c-dihedral 2 Handedness -1, enantiomer discrimination 32518.6:5894.71 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= 473.1355 s X-PLOR: entry time at 18:13:27 16-Aug-96 X-PLOR: exit time at 18:21:26 16-Aug-96