X-PLOR: V3.840 user: on: Alpha/OSF at: 17-Aug-96 18:55:15 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=72847.1431274414 SET> end ! Use 'xplor -s' X-PLOR> X-PLOR>set echo=off message=off end ! Normal use REMARKS FILENAME="/sgi/people/dcs/ws/xplor/italy2.4x/rsf.inp" REMARKS DATE:27-Apr-96 13:37:21 created by user: XPLOR: current counts (number in parenthesis is maximum) NATOM= 677(MAXA= 96000) NBOND= 728(MAXB= 96000) NTHETA= 1299(MAXT= 144000) NGRP= 218(MAXGRP= 96000) NPHI= 0(MAXP= 180000) NIMPHI= 461(MAXIMP= 96000) NDON= 68(MAXPAD= 24000) NACC= 105(MAXPAD= 24000) NNB= 63(MAXNB= 18000) NOE: allocating space for 1000 restraints. XREFIN: allocating space for 300 assignments. X-PLOR> X-PLOR>vector do (fbeta=10) (all) ! Friction coeff. for MD heatbath, in 1/ps. SELRPN: 677 atoms have been selected out of 677 X-PLOR>vector do (mass=100) (all) ! Uniform heavy masses to speed MD. SELRPN: 677 atoms have been selected out of 677 X-PLOR> X-PLOR>noe ! Parameters for NOE effective energy term. NOE> ceiling=1000 NOE> averaging * cent NOE> potential * square NOE> sqconstant * 1 NOE> sqexponent * 2 NOE> scale * 100 ! Constant NOE scale throughout the protocol. NOE>end X-PLOR> X-PLOR>parameter ! Parameters for the repulsive energy term. PARRDR> nbonds NBDSET> repel=0.5 ! Initial value for repel--modified later. NBDSET> rexp=2 NBDSET> irexp=2 NBDSET> rcon=1 NBDSET> nbxmod=-2 ! Initial value for nbxmod--modified later. NBDSET> wmin=0.01 NBDSET> cutnb=4.5 NBDSET> ctonnb=2.99 NBDSET> ctofnb=3 NBDSET> tolerance=0.5 NBDSET> end PARRDR>end X-PLOR> X-PLOR>! Test for the correct enantiomer; if you want to bypass this test because X-PLOR>! the substructures were tested previously, simply remove the -1 from the X-PLOR>! next statement. X-PLOR> X-PLOR>for $image in (1 -1) loop imag FOR LOOP: symbol IMAGE set to 1.00000 (real) X-PLOR> X-PLOR> coordinates initialize end COOR: selected main coordinates initialized X-PLOR> coordinates @dg.pdb ! END in PDB file ASSFIL: file /csb/pbm/0/dcs/ws/xplor/italy2/dg.pdb opened. COOR>REMARK FILENAME="/csb/pbm/0/dcs/ws/xplor/italy2/dg.pdb" COOR>REMARK DATE:17-Aug-96 18:55:14 created by user: COOR>ATOM 1 P GUA 1 12.328 2.979 8.858 1.00 0.00 A COOR>ATOM 2 O1P GUA 1 13.570 2.613 9.041 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 = 2.4459 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.6638 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.0859 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.3490 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.3640 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.3116 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.6048 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.2239 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.7099 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.3764 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.9688 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.3630 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.2209 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.9019 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.3203 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.2773 R.m.s. diff. between fitted set and comp. set for selected atoms = 1.8724 R.m.s. diff. between fitted set and comp. set for selected atoms = 1.9816 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.8261 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.3504 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.3773 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 14743 intra-atom interactions NBONDS: found 14824 intra-atom interactions NBONDS: found 14975 intra-atom interactions NBONDS: found 15070 intra-atom interactions NBONDS: found 15271 intra-atom interactions NBONDS: found 15478 intra-atom interactions --------------- cycle= 10 ------ stepsize= 0.0002 ----------------------- | Etotal =114507.991 grad(E)=338.678 E(BOND)=13920.129 E(VDW )=9305.888 | | E(CDIH)=4676.820 E(NOE )=86019.254 E(PLAN)=585.900 | ------------------------------------------------------------------------------- NBONDS: found 15647 intra-atom interactions NBONDS: found 15685 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0002 ----------------------- | Etotal =66095.635 grad(E)=171.981 E(BOND)=4570.175 E(VDW )=7333.390 | | E(CDIH)=3501.881 E(NOE )=50287.669 E(PLAN)=402.519 | ------------------------------------------------------------------------------- NBONDS: found 15775 intra-atom interactions NBONDS: found 15878 intra-atom interactions --------------- cycle= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =48013.622 grad(E)=114.782 E(BOND)=2169.688 E(VDW )=5836.116 | | E(CDIH)=2833.851 E(NOE )=36894.370 E(PLAN)=279.597 | ------------------------------------------------------------------------------- NBONDS: found 15980 intra-atom interactions NBONDS: found 15981 intra-atom interactions --------------- cycle= 40 ------ stepsize= 0.0001 ----------------------- | Etotal =38615.366 grad(E)=96.894 E(BOND)=1562.206 E(VDW )=4549.989 | | E(CDIH)=2806.144 E(NOE )=29458.806 E(PLAN)=238.222 | ------------------------------------------------------------------------------- NBONDS: found 15856 intra-atom interactions NBONDS: found 15932 intra-atom interactions NBONDS: found 15956 intra-atom interactions --------------- cycle= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =33099.900 grad(E)=81.746 E(BOND)=1166.964 E(VDW )=3869.481 | | E(CDIH)=2398.622 E(NOE )=25377.651 E(PLAN)=287.183 | ------------------------------------------------------------------------------- NBONDS: found 15889 intra-atom interactions NBONDS: found 15867 intra-atom interactions --------------- cycle= 60 ------ stepsize= 0.0002 ----------------------- | Etotal =28480.044 grad(E)=70.928 E(BOND)=1101.455 E(VDW )=3374.451 | | E(CDIH)=2177.509 E(NOE )=21471.583 E(PLAN)=355.047 | ------------------------------------------------------------------------------- NBONDS: found 15808 intra-atom interactions --------------- cycle= 70 ------ stepsize= 0.0002 ----------------------- | Etotal =24335.696 grad(E)=65.659 E(BOND)=857.725 E(VDW )=2817.730 | | E(CDIH)=1716.714 E(NOE )=18651.587 E(PLAN)=291.940 | ------------------------------------------------------------------------------- NBONDS: found 15717 intra-atom interactions NBONDS: found 15596 intra-atom interactions --------------- cycle= 80 ------ stepsize= 0.0001 ----------------------- | Etotal =21612.745 grad(E)=50.535 E(BOND)=812.439 E(VDW )=2118.238 | | E(CDIH)=1511.686 E(NOE )=16964.893 E(PLAN)=205.490 | ------------------------------------------------------------------------------- NBONDS: found 15480 intra-atom interactions NBONDS: found 15585 intra-atom interactions --------------- cycle= 90 ------ stepsize= 0.0002 ----------------------- | Etotal =20796.930 grad(E)=64.310 E(BOND)=630.191 E(VDW )=1824.764 | | E(CDIH)=2053.719 E(NOE )=16107.426 E(PLAN)=180.829 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0000 ----------------------- | Etotal =20547.244 grad(E)=45.553 E(BOND)=604.276 E(VDW )=1884.949 | | E(CDIH)=1586.557 E(NOE )=16286.680 E(PLAN)=184.781 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= 0.0000 ----------------------- | Etotal =20810.030 grad(E)=45.418 E(BOND)=602.255 E(VDW )=1884.401 | | E(CDIH)=1853.276 E(NOE )=16285.344 E(PLAN)=184.754 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= 0.0000 ----------------------- | Etotal =20810.039 grad(E)=45.419 E(BOND)=602.259 E(VDW )=1884.403 | | E(CDIH)=1853.276 E(NOE )=16285.347 E(PLAN)=184.754 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= 0.0000 ----------------------- | Etotal =20542.984 grad(E)=45.240 E(BOND)=602.259 E(VDW )=1884.403 | | E(CDIH)=1586.221 E(NOE )=16285.347 E(PLAN)=184.754 | ------------------------------------------------------------------------------- %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 15502 intra-atom interactions NBONDS: found 15487 intra-atom interactions --------------- cycle= 10 ------ stepsize= 0.0001 ----------------------- | Etotal =117318.747 grad(E)=325.482 E(BOND)=14183.458 E(ANGL)=73986.876 | | E(VDW )=3830.806 E(CDIH)=3468.030 E(NOE )=21376.886 E(PLAN)=472.691 | ------------------------------------------------------------------------------- NBONDS: found 15363 intra-atom interactions NBONDS: found 15276 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0001 ----------------------- | Etotal =81755.743 grad(E)=253.504 E(BOND)=5646.354 E(ANGL)=40519.150 | | E(VDW )=4514.071 E(CDIH)=3717.475 E(NOE )=26894.434 E(PLAN)=464.258 | ------------------------------------------------------------------------------- NBONDS: found 15302 intra-atom interactions NBONDS: found 15268 intra-atom interactions --------------- cycle= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =67409.615 grad(E)=151.730 E(BOND)=3645.978 E(ANGL)=27981.560 | | E(VDW )=4140.174 E(CDIH)=3818.765 E(NOE )=27342.755 E(PLAN)=480.383 | ------------------------------------------------------------------------------- NBONDS: found 15181 intra-atom interactions --------------- cycle= 40 ------ stepsize= 0.0001 ----------------------- | Etotal =59170.230 grad(E)=94.549 E(BOND)=2830.624 E(ANGL)=22436.755 | | E(VDW )=3730.316 E(CDIH)=3810.423 E(NOE )=25901.216 E(PLAN)=460.895 | ------------------------------------------------------------------------------- NBONDS: found 15144 intra-atom interactions NBONDS: found 15083 intra-atom interactions --------------- cycle= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =53961.722 grad(E)=73.046 E(BOND)=2482.650 E(ANGL)=18770.914 | | E(VDW )=3666.395 E(CDIH)=3942.972 E(NOE )=24664.147 E(PLAN)=434.643 | ------------------------------------------------------------------------------- NBONDS: found 15029 intra-atom interactions --------------- cycle= 60 ------ stepsize= 0.0001 ----------------------- | Etotal =50068.722 grad(E)=73.738 E(BOND)=2280.362 E(ANGL)=15985.108 | | E(VDW )=3615.863 E(CDIH)=3957.893 E(NOE )=23806.925 E(PLAN)=422.569 | ------------------------------------------------------------------------------- NBONDS: found 14990 intra-atom interactions NBONDS: found 14925 intra-atom interactions --------------- cycle= 70 ------ stepsize= 0.0001 ----------------------- | Etotal =47867.095 grad(E)=58.789 E(BOND)=2056.296 E(ANGL)=14682.535 | | E(VDW )=3565.373 E(CDIH)=3863.347 E(NOE )=23286.763 E(PLAN)=412.782 | ------------------------------------------------------------------------------- NBONDS: found 14856 intra-atom interactions --------------- cycle= 80 ------ stepsize= 0.0001 ----------------------- | Etotal =45847.383 grad(E)=64.298 E(BOND)=2071.752 E(ANGL)=13671.910 | | E(VDW )=3145.335 E(CDIH)=3750.755 E(NOE )=22804.357 E(PLAN)=403.274 | ------------------------------------------------------------------------------- NBONDS: found 14759 intra-atom interactions --------------- cycle= 90 ------ stepsize= 0.0001 ----------------------- | Etotal =44091.374 grad(E)=52.783 E(BOND)=2004.657 E(ANGL)=12801.160 | | E(VDW )=2769.409 E(CDIH)=3618.981 E(NOE )=22485.182 E(PLAN)=411.985 | ------------------------------------------------------------------------------- NBONDS: found 14690 intra-atom interactions NBONDS: found 14653 intra-atom interactions --------------- cycle= 100 ------ stepsize= 0.0001 ----------------------- | Etotal =42370.846 grad(E)=56.590 E(BOND)=2023.647 E(ANGL)=11710.960 | | E(VDW )=2322.184 E(CDIH)=3576.145 E(NOE )=22312.325 E(PLAN)=425.586 | ------------------------------------------------------------------------------- NBONDS: found 14588 intra-atom interactions --------------- cycle= 110 ------ stepsize= 0.0001 ----------------------- | Etotal =40879.863 grad(E)=41.708 E(BOND)=1797.998 E(ANGL)=10542.473 | | E(VDW )=2292.901 E(CDIH)=3608.756 E(NOE )=22205.887 E(PLAN)=431.846 | ------------------------------------------------------------------------------- NBONDS: found 14539 intra-atom interactions --------------- cycle= 120 ------ stepsize= 0.0001 ----------------------- | Etotal =39461.036 grad(E)=54.691 E(BOND)=1657.741 E(ANGL)=9933.731 | | E(VDW )=2169.918 E(CDIH)=3643.377 E(NOE )=21620.891 E(PLAN)=435.377 | ------------------------------------------------------------------------------- NBONDS: found 14485 intra-atom interactions --------------- cycle= 130 ------ stepsize= 0.0001 ----------------------- | Etotal =38182.532 grad(E)=38.896 E(BOND)=1559.897 E(ANGL)=9360.776 | | E(VDW )=1980.184 E(CDIH)=3530.280 E(NOE )=21296.230 E(PLAN)=455.165 | ------------------------------------------------------------------------------- NBONDS: found 14422 intra-atom interactions --------------- cycle= 140 ------ stepsize= 0.0001 ----------------------- | Etotal =37303.174 grad(E)=35.944 E(BOND)=1561.168 E(ANGL)=9061.986 | | E(VDW )=1891.971 E(CDIH)=3353.944 E(NOE )=20962.816 E(PLAN)=471.289 | ------------------------------------------------------------------------------- NBONDS: found 14295 intra-atom interactions --------------- cycle= 150 ------ stepsize= 0.0001 ----------------------- | Etotal =36450.231 grad(E)=36.586 E(BOND)=1435.486 E(ANGL)=8946.793 | | E(VDW )=1751.975 E(CDIH)=3263.001 E(NOE )=20566.857 E(PLAN)=486.119 | ------------------------------------------------------------------------------- NBONDS: found 14176 intra-atom interactions NBONDS: found 14088 intra-atom interactions --------------- cycle= 160 ------ stepsize= 0.0001 ----------------------- | Etotal =35661.192 grad(E)=35.795 E(BOND)=1471.532 E(ANGL)=8891.046 | | E(VDW )=1528.792 E(CDIH)=3167.184 E(NOE )=20095.180 E(PLAN)=507.459 | ------------------------------------------------------------------------------- NBONDS: found 14047 intra-atom interactions --------------- cycle= 170 ------ stepsize= 0.0001 ----------------------- | Etotal =35036.822 grad(E)=32.829 E(BOND)=1435.584 E(ANGL)=8839.851 | | E(VDW )=1396.932 E(CDIH)=3096.833 E(NOE )=19743.503 E(PLAN)=524.120 | ------------------------------------------------------------------------------- NBONDS: found 13967 intra-atom interactions NBONDS: found 13905 intra-atom interactions --------------- cycle= 180 ------ stepsize= 0.0001 ----------------------- | Etotal =34275.582 grad(E)=42.555 E(BOND)=1407.966 E(ANGL)=8713.649 | | E(VDW )=1298.609 E(CDIH)=2884.613 E(NOE )=19430.171 E(PLAN)=540.574 | ------------------------------------------------------------------------------- NBONDS: found 13830 intra-atom interactions --------------- cycle= 190 ------ stepsize= 0.0001 ----------------------- | Etotal =33509.483 grad(E)=32.702 E(BOND)=1371.839 E(ANGL)=8543.013 | | E(VDW )=1268.813 E(CDIH)=2748.173 E(NOE )=19028.339 E(PLAN)=549.306 | ------------------------------------------------------------------------------- NBONDS: found 13749 intra-atom interactions --------------- cycle= 200 ------ stepsize= 0.0001 ----------------------- | Etotal =32975.999 grad(E)=31.549 E(BOND)=1333.313 E(ANGL)=8441.770 | | E(VDW )=1281.628 E(CDIH)=2695.310 E(NOE )=18676.724 E(PLAN)=547.254 | ------------------------------------------------------------------------------- NBONDS: found 13689 intra-atom interactions --------------- cycle= 210 ------ stepsize= 0.0001 ----------------------- | Etotal =32541.121 grad(E)=28.449 E(BOND)=1220.371 E(ANGL)=8479.660 | | E(VDW )=1294.126 E(CDIH)=2653.266 E(NOE )=18346.126 E(PLAN)=547.572 | ------------------------------------------------------------------------------- NBONDS: found 13557 intra-atom interactions --------------- cycle= 220 ------ stepsize= 0.0001 ----------------------- | Etotal =32092.463 grad(E)=31.092 E(BOND)=1218.191 E(ANGL)=8327.467 | | E(VDW )=1262.694 E(CDIH)=2545.241 E(NOE )=18188.070 E(PLAN)=550.800 | ------------------------------------------------------------------------------- --------------- cycle= 230 ------ stepsize= 0.0001 ----------------------- | Etotal =31729.975 grad(E)=22.953 E(BOND)=1155.419 E(ANGL)=8102.303 | | E(VDW )=1230.668 E(CDIH)=2479.798 E(NOE )=18202.721 E(PLAN)=559.066 | ------------------------------------------------------------------------------- NBONDS: found 13475 intra-atom interactions --------------- cycle= 240 ------ stepsize= 0.0001 ----------------------- | Etotal =31421.846 grad(E)=20.831 E(BOND)=1123.480 E(ANGL)=8113.928 | | E(VDW )=1156.549 E(CDIH)=2441.179 E(NOE )=18026.518 E(PLAN)=560.192 | ------------------------------------------------------------------------------- NBONDS: found 13416 intra-atom interactions --------------- cycle= 250 ------ stepsize= 0.0001 ----------------------- | Etotal =31097.371 grad(E)=23.821 E(BOND)=1096.931 E(ANGL)=8174.306 | | E(VDW )=1122.323 E(CDIH)=2405.724 E(NOE )=17736.307 E(PLAN)=561.779 | ------------------------------------------------------------------------------- NBONDS: found 13351 intra-atom interactions --------------- cycle= 260 ------ stepsize= 0.0001 ----------------------- | Etotal =30793.415 grad(E)=20.094 E(BOND)=1133.052 E(ANGL)=8215.542 | | E(VDW )=1116.425 E(CDIH)=2354.577 E(NOE )=17415.835 E(PLAN)=557.983 | ------------------------------------------------------------------------------- NBONDS: found 13319 intra-atom interactions --------------- cycle= 270 ------ stepsize= 0.0001 ----------------------- | Etotal =30393.570 grad(E)=23.188 E(BOND)=1153.193 E(ANGL)=8196.006 | | E(VDW )=1075.624 E(CDIH)=2311.373 E(NOE )=17111.675 E(PLAN)=545.700 | ------------------------------------------------------------------------------- NBONDS: found 13313 intra-atom interactions --------------- cycle= 280 ------ stepsize= 0.0001 ----------------------- | Etotal =29968.553 grad(E)=25.588 E(BOND)=1093.567 E(ANGL)=8214.463 | | E(VDW )=1078.952 E(CDIH)=2277.387 E(NOE )=16771.759 E(PLAN)=532.424 | ------------------------------------------------------------------------------- NBONDS: found 13337 intra-atom interactions NBONDS: found 13320 intra-atom interactions --------------- cycle= 290 ------ stepsize= 0.0001 ----------------------- | Etotal =29609.928 grad(E)=18.155 E(BOND)=1045.857 E(ANGL)=8210.610 | | E(VDW )=1077.125 E(CDIH)=2267.657 E(NOE )=16486.425 E(PLAN)=522.254 | ------------------------------------------------------------------------------- --------------- cycle= 300 ------ stepsize= 0.0001 ----------------------- | Etotal =29429.872 grad(E)=18.822 E(BOND)=1048.212 E(ANGL)=8131.584 | | E(VDW )=1087.297 E(CDIH)=2262.052 E(NOE )=16379.760 E(PLAN)=520.967 | ------------------------------------------------------------------------------- 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= 243303380. ASSVEL: maxwell distribution CENMAS: Information about center of free masses position [A] : 0.00001 0.00000 0.00000 velocity [A/ps] : 0.14133 -0.25306 -0.21133 ang. mom. [amu A/ps] : -19881.99511 -97303.73292 203439.77115 kin. ener. [Kcal/mol] : 10.40995 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODIMP: improper type-based parameters retrieved NBONDS: generating intra-molecular exclusion list with mode=-2 MAKINB: mode -2 found 728 exclusions and 0 interactions(1-4) NBONDS: found 13299 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=37174.753 E(kin)=6003.709 temperature=2975.090 | | Etotal =31171.044 grad(E)=78.755 E(BOND)=104.821 E(ANGL)=813.158 | | E(DIHE)=0.000 E(IMPR)=10002.989 E(VDW )=1087.297 E(CDIH)=2262.052 | | E(NOE )=16379.760 E(PLAN)=520.967 | ------------------------------------------------------------------------------- NBONDS: found 13336 intra-atom interactions NBONDS: found 13392 intra-atom interactions NBONDS: found 13408 intra-atom interactions NBONDS: found 13396 intra-atom interactions NBONDS: found 13386 intra-atom interactions NBONDS: found 13384 intra-atom interactions NBONDS: found 13326 intra-atom interactions NBONDS: found 13340 intra-atom interactions NBONDS: found 13317 intra-atom interactions NBONDS: found 13341 intra-atom interactions NBONDS: found 13325 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=34556.739 E(kin)=7317.237 temperature=3625.998 | | Etotal =27239.502 grad(E)=72.658 E(BOND)=2917.974 E(ANGL)=5353.591 | | E(DIHE)=0.000 E(IMPR)=5827.538 E(VDW )=795.937 E(CDIH)=1494.587 | | E(NOE )=10537.555 E(PLAN)=312.320 | ------------------------------------------------------------------------------- NBONDS: found 13306 intra-atom interactions NBONDS: found 13222 intra-atom interactions NBONDS: found 13189 intra-atom interactions NBONDS: found 13117 intra-atom interactions NBONDS: found 13025 intra-atom interactions NBONDS: found 12900 intra-atom interactions NBONDS: found 12840 intra-atom interactions NBONDS: found 12766 intra-atom interactions NBONDS: found 12659 intra-atom interactions NBONDS: found 12622 intra-atom interactions NBONDS: found 12617 intra-atom interactions NBONDS: found 12503 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=31642.376 E(kin)=6684.178 temperature=3312.291 | | Etotal =24958.198 grad(E)=66.748 E(BOND)=2775.795 E(ANGL)=5100.242 | | E(DIHE)=0.000 E(IMPR)=5912.276 E(VDW )=592.056 E(CDIH)=1184.215 | | E(NOE )=9132.921 E(PLAN)=260.694 | ------------------------------------------------------------------------------- NBONDS: found 12387 intra-atom interactions NBONDS: found 12332 intra-atom interactions NBONDS: found 12271 intra-atom interactions NBONDS: found 12235 intra-atom interactions NBONDS: found 12139 intra-atom interactions NBONDS: found 12108 intra-atom interactions NBONDS: found 12066 intra-atom interactions NBONDS: found 12037 intra-atom interactions NBONDS: found 12002 intra-atom interactions NBONDS: found 11999 intra-atom interactions NBONDS: found 11971 intra-atom interactions NBONDS: found 11933 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=29427.152 E(kin)=6503.542 temperature=3222.778 | | Etotal =22923.610 grad(E)=63.657 E(BOND)=2688.951 E(ANGL)=4539.404 | | E(DIHE)=0.000 E(IMPR)=6192.053 E(VDW )=430.019 E(CDIH)=981.119 | | E(NOE )=7866.423 E(PLAN)=225.642 | ------------------------------------------------------------------------------- NBONDS: found 11905 intra-atom interactions NBONDS: found 11797 intra-atom interactions NBONDS: found 11735 intra-atom interactions NBONDS: found 11625 intra-atom interactions NBONDS: found 11535 intra-atom interactions NBONDS: found 11542 intra-atom interactions NBONDS: found 11544 intra-atom interactions NBONDS: found 11552 intra-atom interactions NBONDS: found 11543 intra-atom interactions NBONDS: found 11562 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=28082.944 E(kin)=6204.853 temperature=3074.765 | | Etotal =21878.090 grad(E)=63.218 E(BOND)=2538.043 E(ANGL)=4556.475 | | E(DIHE)=0.000 E(IMPR)=5867.585 E(VDW )=411.205 E(CDIH)=875.391 | | E(NOE )=7450.710 E(PLAN)=178.680 | ------------------------------------------------------------------------------- NBONDS: found 11528 intra-atom interactions NBONDS: found 11525 intra-atom interactions NBONDS: found 11613 intra-atom interactions NBONDS: found 11684 intra-atom interactions NBONDS: found 11735 intra-atom interactions NBONDS: found 11736 intra-atom interactions NBONDS: found 11764 intra-atom interactions NBONDS: found 11836 intra-atom interactions NBONDS: found 11894 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=27101.609 E(kin)=6352.766 temperature=3148.062 | | Etotal =20748.843 grad(E)=59.500 E(BOND)=2361.717 E(ANGL)=4268.195 | | E(DIHE)=0.000 E(IMPR)=5678.363 E(VDW )=595.839 E(CDIH)=879.160 | | E(NOE )=6780.524 E(PLAN)=185.045 | ------------------------------------------------------------------------------- NBONDS: found 11911 intra-atom interactions NBONDS: found 11869 intra-atom interactions NBONDS: found 11842 intra-atom interactions NBONDS: found 11802 intra-atom interactions NBONDS: found 11815 intra-atom interactions NBONDS: found 11842 intra-atom interactions NBONDS: found 11855 intra-atom interactions NBONDS: found 11862 intra-atom interactions NBONDS: found 11864 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=26379.675 E(kin)=6009.609 temperature=2978.014 | | Etotal =20370.066 grad(E)=61.573 E(BOND)=2658.620 E(ANGL)=4237.793 | | E(DIHE)=0.000 E(IMPR)=5585.692 E(VDW )=546.719 E(CDIH)=887.928 | | E(NOE )=6258.216 E(PLAN)=195.098 | ------------------------------------------------------------------------------- NBONDS: found 11843 intra-atom interactions NBONDS: found 11851 intra-atom interactions NBONDS: found 11846 intra-atom interactions NBONDS: found 11842 intra-atom interactions NBONDS: found 11776 intra-atom interactions NBONDS: found 11786 intra-atom interactions NBONDS: found 11782 intra-atom interactions NBONDS: found 11722 intra-atom interactions NBONDS: found 11687 intra-atom interactions NBONDS: found 11701 intra-atom interactions NBONDS: found 11751 intra-atom interactions NBONDS: found 11783 intra-atom interactions NBONDS: found 11746 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=25799.692 E(kin)=6078.872 temperature=3012.336 | | Etotal =19720.820 grad(E)=61.261 E(BOND)=2435.176 E(ANGL)=4268.364 | | E(DIHE)=0.000 E(IMPR)=5287.921 E(VDW )=426.049 E(CDIH)=790.282 | | E(NOE )=6326.946 E(PLAN)=186.082 | ------------------------------------------------------------------------------- NBONDS: found 11768 intra-atom interactions NBONDS: found 11797 intra-atom interactions NBONDS: found 11768 intra-atom interactions NBONDS: found 11875 intra-atom interactions CENMAS: Information about center of free masses position [A] : 0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> constraints inter (all) (all) weights * 0.2 dihe 0.1 impr 0.1 vdw 20 end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep1 time=$high_timestep iasvel=current firstt=$init_t DYNAmics> tcoup=true tbath=$init_t nprint=100 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 NBONDS: generating intra-molecular exclusion list with mode=-2 MAKINB: mode -2 found 728 exclusions and 0 interactions(1-4) NBONDS: found 11851 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=38149.847 E(kin)=6350.744 temperature=3147.060 | | Etotal =31799.104 grad(E)=112.703 E(BOND)=4466.383 E(ANGL)=8785.856 | | E(DIHE)=0.000 E(IMPR)=10784.818 E(VDW )=505.955 E(CDIH)=841.475 | | E(NOE )=6154.244 E(PLAN)=260.373 | ------------------------------------------------------------------------------- NBONDS: found 11868 intra-atom interactions NBONDS: found 11959 intra-atom interactions NBONDS: found 11995 intra-atom interactions NBONDS: found 12046 intra-atom interactions NBONDS: found 12033 intra-atom interactions NBONDS: found 12024 intra-atom interactions NBONDS: found 12040 intra-atom interactions NBONDS: found 12062 intra-atom interactions NBONDS: found 12130 intra-atom interactions NBONDS: found 12126 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=34079.527 E(kin)=6617.917 temperature=3279.456 | | Etotal =27461.610 grad(E)=89.518 E(BOND)=2831.373 E(ANGL)=5579.148 | | E(DIHE)=0.000 E(IMPR)=9618.557 E(VDW )=692.315 E(CDIH)=1165.721 | | E(NOE )=7328.083 E(PLAN)=246.412 | ------------------------------------------------------------------------------- NBONDS: found 12141 intra-atom interactions NBONDS: found 12072 intra-atom interactions NBONDS: found 12062 intra-atom interactions NBONDS: found 12068 intra-atom interactions NBONDS: found 12058 intra-atom interactions NBONDS: found 11992 intra-atom interactions NBONDS: found 11956 intra-atom interactions NBONDS: found 12005 intra-atom interactions NBONDS: found 11942 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=33118.159 E(kin)=6315.367 temperature=3129.530 | | Etotal =26802.792 grad(E)=88.079 E(BOND)=2714.563 E(ANGL)=5504.662 | | E(DIHE)=0.000 E(IMPR)=9377.522 E(VDW )=512.011 E(CDIH)=1213.034 | | E(NOE )=7240.795 E(PLAN)=240.206 | ------------------------------------------------------------------------------- NBONDS: found 11965 intra-atom interactions NBONDS: found 11971 intra-atom interactions NBONDS: found 11945 intra-atom interactions NBONDS: found 11926 intra-atom interactions NBONDS: found 11907 intra-atom interactions NBONDS: found 11911 intra-atom interactions NBONDS: found 11901 intra-atom interactions NBONDS: found 11865 intra-atom interactions NBONDS: found 11808 intra-atom interactions NBONDS: found 11780 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=32948.139 E(kin)=6109.628 temperature=3027.577 | | Etotal =26838.511 grad(E)=85.842 E(BOND)=2741.640 E(ANGL)=5274.758 | | E(DIHE)=0.000 E(IMPR)=9700.906 E(VDW )=586.775 E(CDIH)=1074.446 | | E(NOE )=7205.251 E(PLAN)=254.735 | ------------------------------------------------------------------------------- NBONDS: found 11767 intra-atom interactions NBONDS: found 11692 intra-atom interactions NBONDS: found 11672 intra-atom interactions NBONDS: found 11633 intra-atom interactions NBONDS: found 11593 intra-atom interactions NBONDS: found 11637 intra-atom interactions NBONDS: found 11716 intra-atom interactions NBONDS: found 11813 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=33038.398 E(kin)=6391.621 temperature=3167.316 | | Etotal =26646.777 grad(E)=83.372 E(BOND)=2668.789 E(ANGL)=5152.563 | | E(DIHE)=0.000 E(IMPR)=9573.273 E(VDW )=576.419 E(CDIH)=1051.798 | | E(NOE )=7372.491 E(PLAN)=251.445 | ------------------------------------------------------------------------------- NBONDS: found 11860 intra-atom interactions NBONDS: found 11911 intra-atom interactions NBONDS: found 11997 intra-atom interactions NBONDS: found 12002 intra-atom interactions NBONDS: found 12055 intra-atom interactions NBONDS: found 12137 intra-atom interactions NBONDS: found 12175 intra-atom interactions NBONDS: found 12162 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=33007.095 E(kin)=6128.805 temperature=3037.080 | | Etotal =26878.290 grad(E)=83.106 E(BOND)=2568.810 E(ANGL)=5395.955 | | E(DIHE)=0.000 E(IMPR)=9136.656 E(VDW )=488.139 E(CDIH)=1082.358 | | E(NOE )=7945.036 E(PLAN)=261.337 | ------------------------------------------------------------------------------- NBONDS: found 12151 intra-atom interactions NBONDS: found 12125 intra-atom interactions NBONDS: found 12143 intra-atom interactions NBONDS: found 12081 intra-atom interactions NBONDS: found 12051 intra-atom interactions NBONDS: found 12028 intra-atom interactions NBONDS: found 11960 intra-atom interactions NBONDS: found 11831 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=32853.156 E(kin)=6020.061 temperature=2983.193 | | Etotal =26833.096 grad(E)=86.976 E(BOND)=2723.964 E(ANGL)=5467.021 | | E(DIHE)=0.000 E(IMPR)=9025.712 E(VDW )=541.694 E(CDIH)=1042.818 | | E(NOE )=7748.909 E(PLAN)=282.976 | ------------------------------------------------------------------------------- NBONDS: found 11809 intra-atom interactions NBONDS: found 11764 intra-atom interactions NBONDS: found 11767 intra-atom interactions NBONDS: found 11741 intra-atom interactions NBONDS: found 11718 intra-atom interactions NBONDS: found 11645 intra-atom interactions NBONDS: found 11635 intra-atom interactions NBONDS: found 11592 intra-atom interactions NBONDS: found 11607 intra-atom interactions NBONDS: found 11560 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=32761.050 E(kin)=6259.064 temperature=3101.629 | | Etotal =26501.985 grad(E)=95.082 E(BOND)=2915.239 E(ANGL)=5548.366 | | E(DIHE)=0.000 E(IMPR)=7957.857 E(VDW )=470.208 E(CDIH)=1286.406 | | E(NOE )=8021.604 E(PLAN)=302.306 | ------------------------------------------------------------------------------- NBONDS: found 11582 intra-atom interactions NBONDS: found 11598 intra-atom interactions NBONDS: found 11637 intra-atom interactions NBONDS: found 11608 intra-atom interactions NBONDS: found 11641 intra-atom interactions CENMAS: Information about center of free masses position [A] : 0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> constraints inter (all) (all) weights * 0.2 dihe 0.2 impr 0.2 vdw 0.01 end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> parameter nbonds repel=0.9 end end X-PLOR> dynamics verlet DYNAmics> nstep=$nstep1 time=$high_timestep iasvel=current firstt=$init_t DYNAmics> tcoup=true tbath=$init_t nprint=100 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-2 MAKINB: mode -2 found 728 exclusions and 0 interactions(1-4) NBONDS: found 11657 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=39997.021 E(kin)=6204.592 temperature=3074.636 | | Etotal =33792.429 grad(E)=103.431 E(BOND)=2565.362 E(ANGL)=5350.158 | | E(DIHE)=0.000 E(IMPR)=15829.650 E(VDW )=344.075 E(CDIH)=1138.916 | | E(NOE )=8230.824 E(PLAN)=333.443 | ------------------------------------------------------------------------------- NBONDS: found 11692 intra-atom interactions NBONDS: found 11713 intra-atom interactions NBONDS: found 11752 intra-atom interactions NBONDS: found 11816 intra-atom interactions NBONDS: found 11851 intra-atom interactions NBONDS: found 11830 intra-atom interactions NBONDS: found 11835 intra-atom interactions NBONDS: found 11850 intra-atom interactions NBONDS: found 11863 intra-atom interactions NBONDS: found 11923 intra-atom interactions NBONDS: found 11979 intra-atom interactions NBONDS: found 12024 intra-atom interactions NBONDS: found 12046 intra-atom interactions NBONDS: found 12110 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=34141.664 E(kin)=7353.021 temperature=3643.731 | | Etotal =26788.643 grad(E)=98.756 E(BOND)=3416.380 E(ANGL)=6464.883 | | E(DIHE)=0.000 E(IMPR)=6483.394 E(VDW )=415.034 E(CDIH)=1359.492 | | E(NOE )=8350.473 E(PLAN)=298.987 | ------------------------------------------------------------------------------- NBONDS: found 12158 intra-atom interactions NBONDS: found 12212 intra-atom interactions NBONDS: found 12225 intra-atom interactions NBONDS: found 12272 intra-atom interactions NBONDS: found 12358 intra-atom interactions NBONDS: found 12382 intra-atom interactions NBONDS: found 12394 intra-atom interactions NBONDS: found 12461 intra-atom interactions NBONDS: found 12541 intra-atom interactions NBONDS: found 12632 intra-atom interactions NBONDS: found 12698 intra-atom interactions NBONDS: found 12823 intra-atom interactions NBONDS: found 12844 intra-atom interactions NBONDS: found 12834 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=34225.432 E(kin)=7745.778 temperature=3838.358 | | Etotal =26479.654 grad(E)=116.584 E(BOND)=4663.647 E(ANGL)=6819.965 | | E(DIHE)=0.000 E(IMPR)=4695.531 E(VDW )=482.518 E(CDIH)=1726.722 | | E(NOE )=7793.078 E(PLAN)=298.194 | ------------------------------------------------------------------------------- NBONDS: found 12836 intra-atom interactions NBONDS: found 12848 intra-atom interactions NBONDS: found 12871 intra-atom interactions NBONDS: found 12886 intra-atom interactions NBONDS: found 12935 intra-atom interactions NBONDS: found 12991 intra-atom interactions NBONDS: found 13006 intra-atom interactions NBONDS: found 12994 intra-atom interactions NBONDS: found 13036 intra-atom interactions NBONDS: found 13046 intra-atom interactions NBONDS: found 13049 intra-atom interactions NBONDS: found 13024 intra-atom interactions NBONDS: found 13032 intra-atom interactions NBONDS: found 13056 intra-atom interactions NBONDS: found 13098 intra-atom interactions NBONDS: found 13092 intra-atom interactions NBONDS: found 13136 intra-atom interactions NBONDS: found 13153 intra-atom interactions NBONDS: found 13152 intra-atom interactions NBONDS: found 13183 intra-atom interactions NBONDS: found 13218 intra-atom interactions NBONDS: found 13232 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=32355.213 E(kin)=8083.156 temperature=4005.543 | | Etotal =24272.057 grad(E)=127.881 E(BOND)=3687.692 E(ANGL)=6470.608 | | E(DIHE)=0.000 E(IMPR)=3222.616 E(VDW )=495.007 E(CDIH)=1736.990 | | E(NOE )=8354.383 E(PLAN)=304.761 | ------------------------------------------------------------------------------- NBONDS: found 13270 intra-atom interactions NBONDS: found 13259 intra-atom interactions NBONDS: found 13278 intra-atom interactions NBONDS: found 13261 intra-atom interactions NBONDS: found 13273 intra-atom interactions NBONDS: found 13267 intra-atom interactions NBONDS: found 13284 intra-atom interactions NBONDS: found 13327 intra-atom interactions NBONDS: found 13350 intra-atom interactions NBONDS: found 13344 intra-atom interactions NBONDS: found 13350 intra-atom interactions NBONDS: found 13349 intra-atom interactions NBONDS: found 13350 intra-atom interactions NBONDS: found 13387 intra-atom interactions NBONDS: found 13374 intra-atom interactions NBONDS: found 13362 intra-atom interactions NBONDS: found 13358 intra-atom interactions NBONDS: found 13364 intra-atom interactions NBONDS: found 13350 intra-atom interactions NBONDS: found 13340 intra-atom interactions NBONDS: found 13358 intra-atom interactions NBONDS: found 13334 intra-atom interactions NBONDS: found 13333 intra-atom interactions NBONDS: found 13336 intra-atom interactions NBONDS: found 13348 intra-atom interactions NBONDS: found 13348 intra-atom interactions NBONDS: found 13351 intra-atom interactions NBONDS: found 13337 intra-atom interactions NBONDS: found 13344 intra-atom interactions NBONDS: found 13360 intra-atom interactions NBONDS: found 13381 intra-atom interactions NBONDS: found 13406 intra-atom interactions NBONDS: found 13412 intra-atom interactions NBONDS: found 13400 intra-atom interactions NBONDS: found 13382 intra-atom interactions NBONDS: found 13367 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=36558.766 E(kin)=9332.062 temperature=4624.428 | | Etotal =27226.704 grad(E)=177.213 E(BOND)=4976.618 E(ANGL)=6485.232 | | E(DIHE)=0.000 E(IMPR)=4350.261 E(VDW )=501.744 E(CDIH)=1511.124 | | E(NOE )=9075.548 E(PLAN)=326.175 | ------------------------------------------------------------------------------- NBONDS: found 13395 intra-atom interactions NBONDS: found 13417 intra-atom interactions NBONDS: found 13430 intra-atom interactions NBONDS: found 13437 intra-atom interactions NBONDS: found 13436 intra-atom interactions NBONDS: found 13411 intra-atom interactions NBONDS: found 13392 intra-atom interactions NBONDS: found 13390 intra-atom interactions NBONDS: found 13391 intra-atom interactions NBONDS: found 13392 intra-atom interactions NBONDS: found 13400 intra-atom interactions NBONDS: found 13402 intra-atom interactions NBONDS: found 13423 intra-atom interactions NBONDS: found 13425 intra-atom interactions NBONDS: found 13431 intra-atom interactions NBONDS: found 13420 intra-atom interactions NBONDS: found 13446 intra-atom interactions NBONDS: found 13453 intra-atom interactions NBONDS: found 13430 intra-atom interactions NBONDS: found 13375 intra-atom interactions NBONDS: found 13369 intra-atom interactions NBONDS: found 13370 intra-atom interactions NBONDS: found 13378 intra-atom interactions NBONDS: found 13370 intra-atom interactions NBONDS: found 13362 intra-atom interactions NBONDS: found 13352 intra-atom interactions NBONDS: found 13336 intra-atom interactions NBONDS: found 13317 intra-atom interactions NBONDS: found 13286 intra-atom interactions NBONDS: found 13256 intra-atom interactions NBONDS: found 13247 intra-atom interactions NBONDS: found 13229 intra-atom interactions NBONDS: found 13232 intra-atom interactions NBONDS: found 13254 intra-atom interactions NBONDS: found 13272 intra-atom interactions NBONDS: found 13292 intra-atom interactions NBONDS: found 13288 intra-atom interactions NBONDS: found 13265 intra-atom interactions NBONDS: found 13235 intra-atom interactions NBONDS: found 13236 intra-atom interactions NBONDS: found 13217 intra-atom interactions NBONDS: found 13223 intra-atom interactions NBONDS: found 13235 intra-atom interactions NBONDS: found 13263 intra-atom interactions NBONDS: found 13305 intra-atom interactions NBONDS: found 13362 intra-atom interactions NBONDS: found 13388 intra-atom interactions NBONDS: found 13400 intra-atom interactions NBONDS: found 13412 intra-atom interactions NBONDS: found 13409 intra-atom interactions NBONDS: found 13395 intra-atom interactions NBONDS: found 13373 intra-atom interactions NBONDS: found 13346 intra-atom interactions NBONDS: found 13345 intra-atom interactions NBONDS: found 13343 intra-atom interactions NBONDS: found 13332 intra-atom interactions NBONDS: found 13357 intra-atom interactions NBONDS: found 13361 intra-atom interactions NBONDS: found 13391 intra-atom interactions NBONDS: found 13421 intra-atom interactions NBONDS: found 13451 intra-atom interactions NBONDS: found 13496 intra-atom interactions NBONDS: found 13522 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=454807.266 E(kin)=266654.139 temperature=132138.323 | | Etotal =188153.127 grad(E)=579.374 E(BOND)=111302.978 E(ANGL)=15870.807 | | E(DIHE)=0.000 E(IMPR)=15940.991 E(VDW )=510.809 E(CDIH)=1521.865 | | E(NOE )=42692.205 E(PLAN)=313.473 | ------------------------------------------------------------------------------- NBONDS: found 13530 intra-atom interactions NBONDS: found 13544 intra-atom interactions NBONDS: found 13552 intra-atom interactions NBONDS: found 13566 intra-atom interactions NBONDS: found 13598 intra-atom interactions NBONDS: found 13621 intra-atom interactions NBONDS: found 13636 intra-atom interactions NBONDS: found 13647 intra-atom interactions NBONDS: found 13680 intra-atom interactions NBONDS: found 13698 intra-atom interactions NBONDS: found 13690 intra-atom interactions NBONDS: found 13704 intra-atom interactions NBONDS: found 13706 intra-atom interactions NBONDS: found 13697 intra-atom interactions NBONDS: found 13725 intra-atom interactions NBONDS: found 13754 intra-atom interactions NBONDS: found 13769 intra-atom interactions NBONDS: found 13788 intra-atom interactions NBONDS: found 13779 intra-atom interactions NBONDS: found 13777 intra-atom interactions NBONDS: found 13756 intra-atom interactions NBONDS: found 13754 intra-atom interactions NBONDS: found 13756 intra-atom interactions NBONDS: found 13745 intra-atom interactions NBONDS: found 13748 intra-atom interactions NBONDS: found 13741 intra-atom interactions NBONDS: found 13759 intra-atom interactions NBONDS: found 13772 intra-atom interactions NBONDS: found 13797 intra-atom interactions NBONDS: found 13797 intra-atom interactions NBONDS: found 13804 intra-atom interactions NBONDS: found 13806 intra-atom interactions NBONDS: found 13809 intra-atom interactions NBONDS: found 13828 intra-atom interactions NBONDS: found 13837 intra-atom interactions NBONDS: found 13821 intra-atom interactions NBONDS: found 13835 intra-atom interactions NBONDS: found 13845 intra-atom interactions NBONDS: found 13835 intra-atom interactions NBONDS: found 13825 intra-atom interactions NBONDS: found 13827 intra-atom interactions NBONDS: found 13818 intra-atom interactions NBONDS: found 13816 intra-atom interactions NBONDS: found 13843 intra-atom interactions NBONDS: found 13863 intra-atom interactions NBONDS: found 13871 intra-atom interactions NBONDS: found 13884 intra-atom interactions NBONDS: found 13896 intra-atom interactions NBONDS: found 13922 intra-atom interactions NBONDS: found 13955 intra-atom interactions NBONDS: found 13979 intra-atom interactions NBONDS: found 14012 intra-atom interactions NBONDS: found 14022 intra-atom interactions NBONDS: found 14022 intra-atom interactions NBONDS: found 14039 intra-atom interactions NBONDS: found 14037 intra-atom interactions NBONDS: found 14022 intra-atom interactions NBONDS: found 14013 intra-atom interactions NBONDS: found 14008 intra-atom interactions NBONDS: found 14004 intra-atom interactions NBONDS: found 13994 intra-atom interactions NBONDS: found 14000 intra-atom interactions NBONDS: found 13983 intra-atom interactions NBONDS: found 13988 intra-atom interactions NBONDS: found 13971 intra-atom interactions NBONDS: found 13992 intra-atom interactions NBONDS: found 14031 intra-atom interactions NBONDS: found 14048 intra-atom interactions NBONDS: found 14077 intra-atom interactions NBONDS: found 14119 intra-atom interactions NBONDS: found 14145 intra-atom interactions NBONDS: found 14156 intra-atom interactions NBONDS: found 14175 intra-atom interactions NBONDS: found 14198 intra-atom interactions NBONDS: found 14187 intra-atom interactions NBONDS: found 14181 intra-atom interactions NBONDS: found 14171 intra-atom interactions NBONDS: found 14183 intra-atom interactions NBONDS: found 14173 intra-atom interactions NBONDS: found 14183 intra-atom interactions NBONDS: found 14200 intra-atom interactions NBONDS: found 14197 intra-atom interactions NBONDS: found 14186 intra-atom interactions NBONDS: found 14155 intra-atom interactions NBONDS: found 14143 intra-atom interactions NBONDS: found 14146 intra-atom interactions NBONDS: found 14162 intra-atom interactions NBONDS: found 14165 intra-atom interactions NBONDS: found 14143 intra-atom interactions NBONDS: found 14156 intra-atom interactions NBONDS: found 14144 intra-atom interactions NBONDS: found 14139 intra-atom interactions NBONDS: found 14150 intra-atom interactions NBONDS: found 14184 intra-atom interactions NBONDS: found 14188 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=97545.879 E(kin)=44529.038 temperature=22066.008 | | Etotal =53016.841 grad(E)=233.527 E(BOND)=17365.149 E(ANGL)=11963.688 | | E(DIHE)=0.000 E(IMPR)=6371.334 E(VDW )=584.398 E(CDIH)=1322.168 | | E(NOE )=15093.338 E(PLAN)=316.766 | ------------------------------------------------------------------------------- NBONDS: found 14223 intra-atom interactions NBONDS: found 14244 intra-atom interactions NBONDS: found 14264 intra-atom interactions NBONDS: found 14261 intra-atom interactions NBONDS: found 14256 intra-atom interactions NBONDS: found 14236 intra-atom interactions NBONDS: found 14223 intra-atom interactions NBONDS: found 14218 intra-atom interactions NBONDS: found 14213 intra-atom interactions NBONDS: found 14226 intra-atom interactions NBONDS: found 14194 intra-atom interactions NBONDS: found 14204 intra-atom interactions NBONDS: found 14219 intra-atom interactions NBONDS: found 14229 intra-atom interactions NBONDS: found 14226 intra-atom interactions NBONDS: found 14230 intra-atom interactions NBONDS: found 14262 intra-atom interactions NBONDS: found 14275 intra-atom interactions NBONDS: found 14288 intra-atom interactions NBONDS: found 14291 intra-atom interactions NBONDS: found 14304 intra-atom interactions NBONDS: found 14311 intra-atom interactions NBONDS: found 14318 intra-atom interactions NBONDS: found 14328 intra-atom interactions NBONDS: found 14341 intra-atom interactions NBONDS: found 14326 intra-atom interactions NBONDS: found 14338 intra-atom interactions NBONDS: found 14329 intra-atom interactions NBONDS: found 14330 intra-atom interactions NBONDS: found 14346 intra-atom interactions NBONDS: found 14368 intra-atom interactions NBONDS: found 14393 intra-atom interactions NBONDS: found 14403 intra-atom interactions NBONDS: found 14407 intra-atom interactions NBONDS: found 14428 intra-atom interactions NBONDS: found 14458 intra-atom interactions NBONDS: found 14501 intra-atom interactions NBONDS: found 14502 intra-atom interactions NBONDS: found 14510 intra-atom interactions NBONDS: found 14524 intra-atom interactions NBONDS: found 14528 intra-atom interactions NBONDS: found 14529 intra-atom interactions NBONDS: found 14515 intra-atom interactions NBONDS: found 14487 intra-atom interactions NBONDS: found 14474 intra-atom interactions NBONDS: found 14470 intra-atom interactions NBONDS: found 14490 intra-atom interactions NBONDS: found 14496 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=45841.183 E(kin)=14107.057 temperature=6990.639 | | Etotal =31734.126 grad(E)=147.792 E(BOND)=7071.877 E(ANGL)=8625.180 | | E(DIHE)=0.000 E(IMPR)=5018.871 E(VDW )=580.519 E(CDIH)=1360.373 | | E(NOE )=8657.059 E(PLAN)=420.247 | ------------------------------------------------------------------------------- NBONDS: found 14501 intra-atom interactions NBONDS: found 14496 intra-atom interactions NBONDS: found 14507 intra-atom interactions NBONDS: found 14531 intra-atom interactions NBONDS: found 14533 intra-atom interactions NBONDS: found 14528 intra-atom interactions NBONDS: found 14519 intra-atom interactions NBONDS: found 14523 intra-atom interactions NBONDS: found 14522 intra-atom interactions NBONDS: found 14524 intra-atom interactions NBONDS: found 14507 intra-atom interactions NBONDS: found 14497 intra-atom interactions NBONDS: found 14482 intra-atom interactions NBONDS: found 14454 intra-atom interactions NBONDS: found 14419 intra-atom interactions NBONDS: found 14378 intra-atom interactions NBONDS: found 14360 intra-atom interactions NBONDS: found 14348 intra-atom interactions NBONDS: found 14343 intra-atom interactions CENMAS: Information about center of free masses position [A] : 0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> constraints inter (all) (all) weights * 0.4 dihe 0.4 impr 0.4 vdw 0.003 end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> parameter nbonds nbxmod=-3 end end X-PLOR> dynamics verlet DYNAmics> nstep=$nstep2 time=$high_timestep iasvel=current firstt=$init_t DYNAmics> tcoup=true tbath=$init_t nprint=100 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 13051 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=58711.390 E(kin)=11823.148 temperature=5858.866 | | Etotal =46888.242 grad(E)=304.838 E(BOND)=11549.401 E(ANGL)=14454.383 | | E(DIHE)=0.000 E(IMPR)=9756.759 E(VDW )=110.171 E(CDIH)=1338.316 | | E(NOE )=9249.994 E(PLAN)=429.218 | ------------------------------------------------------------------------------- NBONDS: found 13050 intra-atom interactions NBONDS: found 13029 intra-atom interactions NBONDS: found 12991 intra-atom interactions NBONDS: found 12980 intra-atom interactions NBONDS: found 12954 intra-atom interactions NBONDS: found 12957 intra-atom interactions NBONDS: found 12965 intra-atom interactions NBONDS: found 12988 intra-atom interactions NBONDS: found 13012 intra-atom interactions NBONDS: found 13009 intra-atom interactions NBONDS: found 12959 intra-atom interactions NBONDS: found 12946 intra-atom interactions NBONDS: found 12940 intra-atom interactions NBONDS: found 12956 intra-atom interactions NBONDS: found 12987 intra-atom interactions NBONDS: found 13030 intra-atom interactions NBONDS: found 13040 intra-atom interactions NBONDS: found 13079 intra-atom interactions NBONDS: found 13087 intra-atom interactions NBONDS: found 13106 intra-atom interactions NBONDS: found 13115 intra-atom interactions NBONDS: found 13132 intra-atom interactions NBONDS: found 13129 intra-atom interactions NBONDS: found 13138 intra-atom interactions NBONDS: found 13142 intra-atom interactions NBONDS: found 13154 intra-atom interactions NBONDS: found 13150 intra-atom interactions NBONDS: found 13160 intra-atom interactions NBONDS: found 13174 intra-atom interactions NBONDS: found 13194 intra-atom interactions NBONDS: found 13210 intra-atom interactions NBONDS: found 13246 intra-atom interactions NBONDS: found 13289 intra-atom interactions NBONDS: found 13289 intra-atom interactions NBONDS: found 13297 intra-atom interactions NBONDS: found 13297 intra-atom interactions NBONDS: found 13325 intra-atom interactions NBONDS: found 13341 intra-atom interactions NBONDS: found 13363 intra-atom interactions NBONDS: found 13372 intra-atom interactions NBONDS: found 13371 intra-atom interactions NBONDS: found 13375 intra-atom interactions NBONDS: found 13387 intra-atom interactions NBONDS: found 13378 intra-atom interactions NBONDS: found 13375 intra-atom interactions NBONDS: found 13373 intra-atom interactions NBONDS: found 13376 intra-atom interactions NBONDS: found 13375 intra-atom interactions NBONDS: found 13406 intra-atom interactions NBONDS: found 13407 intra-atom interactions NBONDS: found 13417 intra-atom interactions NBONDS: found 13420 intra-atom interactions NBONDS: found 13430 intra-atom interactions NBONDS: found 13415 intra-atom interactions NBONDS: found 13422 intra-atom interactions NBONDS: found 13428 intra-atom interactions NBONDS: found 13423 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=96875.910 E(kin)=38090.655 temperature=18875.519 | | Etotal =58785.255 grad(E)=331.753 E(BOND)=22637.041 E(ANGL)=13720.593 | | E(DIHE)=0.000 E(IMPR)=6690.026 E(VDW )=123.836 E(CDIH)=1573.628 | | E(NOE )=13507.183 E(PLAN)=532.949 | ------------------------------------------------------------------------------- NBONDS: found 13428 intra-atom interactions NBONDS: found 13463 intra-atom interactions NBONDS: found 13487 intra-atom interactions NBONDS: found 13496 intra-atom interactions NBONDS: found 13501 intra-atom interactions NBONDS: found 13497 intra-atom interactions NBONDS: found 13495 intra-atom interactions NBONDS: found 13477 intra-atom interactions NBONDS: found 13474 intra-atom interactions NBONDS: found 13454 intra-atom interactions NBONDS: found 13432 intra-atom interactions NBONDS: found 13438 intra-atom interactions NBONDS: found 13427 intra-atom interactions NBONDS: found 13406 intra-atom interactions NBONDS: found 13394 intra-atom interactions NBONDS: found 13404 intra-atom interactions NBONDS: found 13412 intra-atom interactions NBONDS: found 13428 intra-atom interactions NBONDS: found 13424 intra-atom interactions NBONDS: found 13423 intra-atom interactions NBONDS: found 13438 intra-atom interactions NBONDS: found 13443 intra-atom interactions NBONDS: found 13450 intra-atom interactions NBONDS: found 13457 intra-atom interactions NBONDS: found 13448 intra-atom interactions NBONDS: found 13457 intra-atom interactions NBONDS: found 13454 intra-atom interactions NBONDS: found 13468 intra-atom interactions NBONDS: found 13480 intra-atom interactions NBONDS: found 13491 intra-atom interactions NBONDS: found 13501 intra-atom interactions NBONDS: found 13533 intra-atom interactions NBONDS: found 13565 intra-atom interactions NBONDS: found 13579 intra-atom interactions NBONDS: found 13559 intra-atom interactions NBONDS: found 13562 intra-atom interactions NBONDS: found 13579 intra-atom interactions NBONDS: found 13572 intra-atom interactions NBONDS: found 13568 intra-atom interactions NBONDS: found 13558 intra-atom interactions NBONDS: found 13538 intra-atom interactions NBONDS: found 13518 intra-atom interactions NBONDS: found 13521 intra-atom interactions NBONDS: found 13544 intra-atom interactions NBONDS: found 13537 intra-atom interactions NBONDS: found 13536 intra-atom interactions NBONDS: found 13549 intra-atom interactions NBONDS: found 13539 intra-atom interactions NBONDS: found 13561 intra-atom interactions NBONDS: found 13577 intra-atom interactions NBONDS: found 13578 intra-atom interactions NBONDS: found 13589 intra-atom interactions NBONDS: found 13592 intra-atom interactions NBONDS: found 13566 intra-atom interactions NBONDS: found 13549 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=42966.008 E(kin)=11606.361 temperature=5751.439 | | Etotal =31359.647 grad(E)=163.179 E(BOND)=5595.082 E(ANGL)=7251.575 | | E(DIHE)=0.000 E(IMPR)=4122.399 E(VDW )=121.303 E(CDIH)=1427.139 | | E(NOE )=12360.956 E(PLAN)=481.193 | ------------------------------------------------------------------------------- NBONDS: found 13521 intra-atom interactions NBONDS: found 13523 intra-atom interactions NBONDS: found 13490 intra-atom interactions NBONDS: found 13477 intra-atom interactions NBONDS: found 13460 intra-atom interactions NBONDS: found 13421 intra-atom interactions NBONDS: found 13412 intra-atom interactions NBONDS: found 13402 intra-atom interactions NBONDS: found 13398 intra-atom interactions NBONDS: found 13397 intra-atom interactions NBONDS: found 13388 intra-atom interactions NBONDS: found 13369 intra-atom interactions NBONDS: found 13360 intra-atom interactions NBONDS: found 13337 intra-atom interactions NBONDS: found 13338 intra-atom interactions NBONDS: found 13350 intra-atom interactions NBONDS: found 13354 intra-atom interactions NBONDS: found 13357 intra-atom interactions NBONDS: found 13343 intra-atom interactions NBONDS: found 13350 intra-atom interactions NBONDS: found 13366 intra-atom interactions NBONDS: found 13379 intra-atom interactions NBONDS: found 13387 intra-atom interactions NBONDS: found 13401 intra-atom interactions NBONDS: found 13383 intra-atom interactions NBONDS: found 13402 intra-atom interactions NBONDS: found 13401 intra-atom interactions NBONDS: found 13377 intra-atom interactions NBONDS: found 13326 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=33586.443 E(kin)=7032.654 temperature=3484.975 | | Etotal =26553.789 grad(E)=172.329 E(BOND)=4559.297 E(ANGL)=6465.892 | | E(DIHE)=0.000 E(IMPR)=2689.066 E(VDW )=120.909 E(CDIH)=1580.064 | | E(NOE )=10703.551 E(PLAN)=435.010 | ------------------------------------------------------------------------------- NBONDS: found 13341 intra-atom interactions NBONDS: found 13346 intra-atom interactions NBONDS: found 13366 intra-atom interactions NBONDS: found 13417 intra-atom interactions NBONDS: found 13451 intra-atom interactions NBONDS: found 13492 intra-atom interactions NBONDS: found 13498 intra-atom interactions NBONDS: found 13522 intra-atom interactions NBONDS: found 13531 intra-atom interactions NBONDS: found 13553 intra-atom interactions NBONDS: found 13527 intra-atom interactions NBONDS: found 13560 intra-atom interactions NBONDS: found 13567 intra-atom interactions NBONDS: found 13560 intra-atom interactions NBONDS: found 13544 intra-atom interactions NBONDS: found 13541 intra-atom interactions NBONDS: found 13509 intra-atom interactions NBONDS: found 13519 intra-atom interactions NBONDS: found 13483 intra-atom interactions NBONDS: found 13503 intra-atom interactions NBONDS: found 13501 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=31814.067 E(kin)=6131.754 temperature=3038.542 | | Etotal =25682.313 grad(E)=149.686 E(BOND)=3468.770 E(ANGL)=7563.867 | | E(DIHE)=0.000 E(IMPR)=1795.117 E(VDW )=123.998 E(CDIH)=1441.056 | | E(NOE )=10937.598 E(PLAN)=351.907 | ------------------------------------------------------------------------------- NBONDS: found 13475 intra-atom interactions NBONDS: found 13462 intra-atom interactions NBONDS: found 13460 intra-atom interactions NBONDS: found 13453 intra-atom interactions NBONDS: found 13450 intra-atom interactions NBONDS: found 13458 intra-atom interactions NBONDS: found 13474 intra-atom interactions NBONDS: found 13496 intra-atom interactions NBONDS: found 13494 intra-atom interactions NBONDS: found 13503 intra-atom interactions NBONDS: found 13528 intra-atom interactions NBONDS: found 13496 intra-atom interactions NBONDS: found 13510 intra-atom interactions NBONDS: found 13493 intra-atom interactions NBONDS: found 13523 intra-atom interactions NBONDS: found 13530 intra-atom interactions NBONDS: found 13523 intra-atom interactions NBONDS: found 13499 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=31619.253 E(kin)=6386.248 temperature=3164.654 | | Etotal =25233.005 grad(E)=192.728 E(BOND)=2983.088 E(ANGL)=7283.385 | | E(DIHE)=0.000 E(IMPR)=2804.109 E(VDW )=116.203 E(CDIH)=1737.179 | | E(NOE )=10105.070 E(PLAN)=203.972 | ------------------------------------------------------------------------------- NBONDS: found 13481 intra-atom interactions NBONDS: found 13497 intra-atom interactions NBONDS: found 13437 intra-atom interactions NBONDS: found 13421 intra-atom interactions NBONDS: found 13371 intra-atom interactions NBONDS: found 13323 intra-atom interactions NBONDS: found 13301 intra-atom interactions NBONDS: found 13279 intra-atom interactions NBONDS: found 13231 intra-atom interactions NBONDS: found 13196 intra-atom interactions NBONDS: found 13203 intra-atom interactions NBONDS: found 13235 intra-atom interactions NBONDS: found 13256 intra-atom interactions NBONDS: found 13295 intra-atom interactions NBONDS: found 13360 intra-atom interactions NBONDS: found 13363 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=30747.514 E(kin)=6072.449 temperature=3009.153 | | Etotal =24675.066 grad(E)=155.205 E(BOND)=3517.696 E(ANGL)=7417.871 | | E(DIHE)=0.000 E(IMPR)=2060.029 E(VDW )=110.657 E(CDIH)=1634.735 | | E(NOE )=9751.072 E(PLAN)=183.006 | ------------------------------------------------------------------------------- NBONDS: found 13369 intra-atom interactions NBONDS: found 13391 intra-atom interactions NBONDS: found 13459 intra-atom interactions NBONDS: found 13534 intra-atom interactions NBONDS: found 13548 intra-atom interactions NBONDS: found 13522 intra-atom interactions NBONDS: found 13587 intra-atom interactions NBONDS: found 13602 intra-atom interactions NBONDS: found 13636 intra-atom interactions NBONDS: found 13689 intra-atom interactions NBONDS: found 13704 intra-atom interactions NBONDS: found 13774 intra-atom interactions NBONDS: found 13831 intra-atom interactions NBONDS: found 13886 intra-atom interactions NBONDS: found 13920 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=30243.589 E(kin)=6640.611 temperature=3290.702 | | Etotal =23602.978 grad(E)=141.579 E(BOND)=2893.547 E(ANGL)=6396.692 | | E(DIHE)=0.000 E(IMPR)=2248.949 E(VDW )=117.050 E(CDIH)=1633.727 | | E(NOE )=10133.112 E(PLAN)=179.900 | ------------------------------------------------------------------------------- NBONDS: found 13965 intra-atom interactions NBONDS: found 14039 intra-atom interactions NBONDS: found 14076 intra-atom interactions NBONDS: found 14145 intra-atom interactions NBONDS: found 14148 intra-atom interactions NBONDS: found 14157 intra-atom interactions NBONDS: found 14201 intra-atom interactions NBONDS: found 14219 intra-atom interactions NBONDS: found 14245 intra-atom interactions NBONDS: found 14230 intra-atom interactions NBONDS: found 14198 intra-atom interactions NBONDS: found 14258 intra-atom interactions --------------- step= 800 at 1.60000 ps -------------------------------- | E(kin)+E(total)=31227.199 E(kin)=6797.456 temperature=3368.425 | | Etotal =24429.743 grad(E)=162.825 E(BOND)=3595.221 E(ANGL)=6965.037 | | E(DIHE)=0.000 E(IMPR)=2218.984 E(VDW )=124.970 E(CDIH)=1598.162 | | E(NOE )=9768.405 E(PLAN)=158.964 | ------------------------------------------------------------------------------- NBONDS: found 14287 intra-atom interactions NBONDS: found 14317 intra-atom interactions NBONDS: found 14309 intra-atom interactions NBONDS: found 14289 intra-atom interactions NBONDS: found 14274 intra-atom interactions NBONDS: found 14304 intra-atom interactions NBONDS: found 14315 intra-atom interactions NBONDS: found 14316 intra-atom interactions NBONDS: found 14333 intra-atom interactions NBONDS: found 14311 intra-atom interactions NBONDS: found 14353 intra-atom interactions NBONDS: found 14365 intra-atom interactions NBONDS: found 14409 intra-atom interactions NBONDS: found 14399 intra-atom interactions NBONDS: found 14412 intra-atom interactions --------------- step= 900 at 1.80000 ps -------------------------------- | E(kin)+E(total)=30494.371 E(kin)=6330.972 temperature=3137.262 | | Etotal =24163.399 grad(E)=159.668 E(BOND)=3420.243 E(ANGL)=6766.909 | | E(DIHE)=0.000 E(IMPR)=1893.407 E(VDW )=124.332 E(CDIH)=1613.005 | | E(NOE )=10171.463 E(PLAN)=174.040 | ------------------------------------------------------------------------------- NBONDS: found 14403 intra-atom interactions NBONDS: found 14387 intra-atom interactions NBONDS: found 14393 intra-atom interactions NBONDS: found 14420 intra-atom interactions NBONDS: found 14473 intra-atom interactions NBONDS: found 14467 intra-atom interactions NBONDS: found 14483 intra-atom interactions NBONDS: found 14498 intra-atom interactions NBONDS: found 14532 intra-atom interactions NBONDS: found 14540 intra-atom interactions NBONDS: found 14497 intra-atom interactions NBONDS: found 14487 intra-atom interactions NBONDS: found 14468 intra-atom interactions NBONDS: found 14470 intra-atom interactions --------------- step= 1000 at 2.00000 ps -------------------------------- | E(kin)+E(total)=31967.842 E(kin)=7458.739 temperature=3696.118 | | Etotal =24509.103 grad(E)=168.047 E(BOND)=3632.845 E(ANGL)=7547.694 | | E(DIHE)=0.000 E(IMPR)=1966.909 E(VDW )=123.896 E(CDIH)=1583.819 | | E(NOE )=9476.349 E(PLAN)=177.592 | ------------------------------------------------------------------------------- NBONDS: found 14424 intra-atom interactions NBONDS: found 14447 intra-atom interactions NBONDS: found 14457 intra-atom interactions NBONDS: found 14470 intra-atom interactions NBONDS: found 14476 intra-atom interactions NBONDS: found 14502 intra-atom interactions NBONDS: found 14537 intra-atom interactions NBONDS: found 14485 intra-atom interactions NBONDS: found 14492 intra-atom interactions NBONDS: found 14489 intra-atom interactions NBONDS: found 14478 intra-atom interactions NBONDS: found 14515 intra-atom interactions NBONDS: found 14543 intra-atom interactions NBONDS: found 14552 intra-atom interactions NBONDS: found 14566 intra-atom interactions --------------- step= 1100 at 2.20000 ps -------------------------------- | E(kin)+E(total)=30337.744 E(kin)=6640.684 temperature=3290.738 | | Etotal =23697.060 grad(E)=157.030 E(BOND)=3183.986 E(ANGL)=7102.421 | | E(DIHE)=0.000 E(IMPR)=2107.712 E(VDW )=122.177 E(CDIH)=1446.253 | | E(NOE )=9580.141 E(PLAN)=154.370 | ------------------------------------------------------------------------------- NBONDS: found 14596 intra-atom interactions NBONDS: found 14609 intra-atom interactions NBONDS: found 14613 intra-atom interactions NBONDS: found 14593 intra-atom interactions NBONDS: found 14651 intra-atom interactions NBONDS: found 14696 intra-atom interactions NBONDS: found 14783 intra-atom interactions NBONDS: found 14835 intra-atom interactions NBONDS: found 14837 intra-atom interactions NBONDS: found 14881 intra-atom interactions NBONDS: found 14933 intra-atom interactions NBONDS: found 14949 intra-atom interactions NBONDS: found 15004 intra-atom interactions NBONDS: found 15000 intra-atom interactions --------------- step= 1200 at 2.40000 ps -------------------------------- | E(kin)+E(total)=29935.932 E(kin)=6264.203 temperature=3104.175 | | Etotal =23671.729 grad(E)=150.596 E(BOND)=3509.520 E(ANGL)=7015.262 | | E(DIHE)=0.000 E(IMPR)=1861.098 E(VDW )=131.847 E(CDIH)=1376.507 | | E(NOE )=9586.458 E(PLAN)=191.038 | ------------------------------------------------------------------------------- NBONDS: found 15005 intra-atom interactions NBONDS: found 14992 intra-atom interactions NBONDS: found 14968 intra-atom interactions NBONDS: found 14968 intra-atom interactions NBONDS: found 14985 intra-atom interactions NBONDS: found 14980 intra-atom interactions NBONDS: found 14944 intra-atom interactions NBONDS: found 14966 intra-atom interactions NBONDS: found 14983 intra-atom interactions NBONDS: found 15001 intra-atom interactions NBONDS: found 14985 intra-atom interactions NBONDS: found 14960 intra-atom interactions NBONDS: found 14974 intra-atom interactions NBONDS: found 15003 intra-atom interactions --------------- step= 1300 at 2.60000 ps -------------------------------- | E(kin)+E(total)=29405.480 E(kin)=6220.128 temperature=3082.335 | | Etotal =23185.352 grad(E)=132.744 E(BOND)=3454.356 E(ANGL)=6487.379 | | E(DIHE)=0.000 E(IMPR)=1691.233 E(VDW )=129.872 E(CDIH)=1301.205 | | E(NOE )=9906.929 E(PLAN)=214.377 | ------------------------------------------------------------------------------- NBONDS: found 14959 intra-atom interactions NBONDS: found 14971 intra-atom interactions NBONDS: found 14908 intra-atom interactions NBONDS: found 14899 intra-atom interactions NBONDS: found 14890 intra-atom interactions NBONDS: found 14844 intra-atom interactions NBONDS: found 14838 intra-atom interactions NBONDS: found 14794 intra-atom interactions NBONDS: found 14790 intra-atom interactions NBONDS: found 14755 intra-atom interactions NBONDS: found 14692 intra-atom interactions NBONDS: found 14689 intra-atom interactions NBONDS: found 14685 intra-atom interactions NBONDS: found 14697 intra-atom interactions NBONDS: found 14653 intra-atom interactions --------------- step= 1400 at 2.80000 ps -------------------------------- | E(kin)+E(total)=29706.267 E(kin)=6810.042 temperature=3374.662 | | Etotal =22896.225 grad(E)=128.439 E(BOND)=3133.127 E(ANGL)=6706.492 | | E(DIHE)=0.000 E(IMPR)=1951.343 E(VDW )=122.315 E(CDIH)=1472.413 | | E(NOE )=9324.944 E(PLAN)=185.590 | ------------------------------------------------------------------------------- NBONDS: found 14601 intra-atom interactions NBONDS: found 14613 intra-atom interactions NBONDS: found 14608 intra-atom interactions NBONDS: found 14611 intra-atom interactions NBONDS: found 14628 intra-atom interactions NBONDS: found 14663 intra-atom interactions NBONDS: found 14640 intra-atom interactions NBONDS: found 14681 intra-atom interactions NBONDS: found 14657 intra-atom interactions NBONDS: found 14753 intra-atom interactions NBONDS: found 14794 intra-atom interactions NBONDS: found 14792 intra-atom interactions NBONDS: found 14803 intra-atom interactions --------------- step= 1500 at 3.00000 ps -------------------------------- | E(kin)+E(total)=29326.198 E(kin)=5969.446 temperature=2958.111 | | Etotal =23356.752 grad(E)=139.573 E(BOND)=3337.318 E(ANGL)=6836.257 | | E(DIHE)=0.000 E(IMPR)=1875.832 E(VDW )=122.523 E(CDIH)=1548.593 | | E(NOE )=9491.851 E(PLAN)=144.377 | ------------------------------------------------------------------------------- NBONDS: found 14839 intra-atom interactions NBONDS: found 14877 intra-atom interactions NBONDS: found 14927 intra-atom interactions NBONDS: found 14955 intra-atom interactions NBONDS: found 15031 intra-atom interactions NBONDS: found 15001 intra-atom interactions NBONDS: found 15027 intra-atom interactions NBONDS: found 15060 intra-atom interactions NBONDS: found 15041 intra-atom interactions NBONDS: found 15074 intra-atom interactions NBONDS: found 15045 intra-atom interactions NBONDS: found 15062 intra-atom interactions NBONDS: found 15063 intra-atom interactions --------------- step= 1600 at 3.20000 ps -------------------------------- | E(kin)+E(total)=30526.766 E(kin)=7004.919 temperature=3471.231 | | Etotal =23521.848 grad(E)=137.891 E(BOND)=3796.035 E(ANGL)=6968.630 | | E(DIHE)=0.000 E(IMPR)=1897.336 E(VDW )=129.684 E(CDIH)=1451.010 | | E(NOE )=9094.894 E(PLAN)=184.259 | ------------------------------------------------------------------------------- NBONDS: found 15149 intra-atom interactions NBONDS: found 15172 intra-atom interactions NBONDS: found 15154 intra-atom interactions NBONDS: found 15147 intra-atom interactions NBONDS: found 15185 intra-atom interactions NBONDS: found 15239 intra-atom interactions NBONDS: found 15221 intra-atom interactions NBONDS: found 15224 intra-atom interactions NBONDS: found 15226 intra-atom interactions NBONDS: found 15178 intra-atom interactions NBONDS: found 15208 intra-atom interactions NBONDS: found 15182 intra-atom interactions NBONDS: found 15195 intra-atom interactions --------------- step= 1700 at 3.40000 ps -------------------------------- | E(kin)+E(total)=29695.810 E(kin)=6817.297 temperature=3378.257 | | Etotal =22878.514 grad(E)=137.283 E(BOND)=2914.612 E(ANGL)=6977.608 | | E(DIHE)=0.000 E(IMPR)=1747.053 E(VDW )=130.984 E(CDIH)=1331.514 | | E(NOE )=9586.873 E(PLAN)=189.870 | ------------------------------------------------------------------------------- NBONDS: found 15188 intra-atom interactions NBONDS: found 15188 intra-atom interactions NBONDS: found 15167 intra-atom interactions NBONDS: found 15166 intra-atom interactions NBONDS: found 15140 intra-atom interactions NBONDS: found 15183 intra-atom interactions NBONDS: found 15180 intra-atom interactions NBONDS: found 15163 intra-atom interactions NBONDS: found 15165 intra-atom interactions NBONDS: found 15166 intra-atom interactions NBONDS: found 15200 intra-atom interactions NBONDS: found 15178 intra-atom interactions NBONDS: found 15207 intra-atom interactions --------------- step= 1800 at 3.60000 ps -------------------------------- | E(kin)+E(total)=29221.854 E(kin)=6405.993 temperature=3174.438 | | Etotal =22815.862 grad(E)=141.250 E(BOND)=3305.477 E(ANGL)=6486.425 | | E(DIHE)=0.000 E(IMPR)=1727.316 E(VDW )=131.513 E(CDIH)=1388.094 | | E(NOE )=9598.789 E(PLAN)=178.249 | ------------------------------------------------------------------------------- NBONDS: found 15181 intra-atom interactions NBONDS: found 15198 intra-atom interactions NBONDS: found 15175 intra-atom interactions NBONDS: found 15163 intra-atom interactions NBONDS: found 15144 intra-atom interactions NBONDS: found 15097 intra-atom interactions NBONDS: found 15133 intra-atom interactions NBONDS: found 15104 intra-atom interactions NBONDS: found 15140 intra-atom interactions NBONDS: found 15159 intra-atom interactions NBONDS: found 15177 intra-atom interactions NBONDS: found 15234 intra-atom interactions NBONDS: found 15300 intra-atom interactions --------------- step= 1900 at 3.80000 ps -------------------------------- | E(kin)+E(total)=29452.012 E(kin)=5890.341 temperature=2918.911 | | Etotal =23561.671 grad(E)=144.899 E(BOND)=3544.642 E(ANGL)=6818.273 | | E(DIHE)=0.000 E(IMPR)=1838.432 E(VDW )=130.581 E(CDIH)=1527.667 | | E(NOE )=9533.017 E(PLAN)=169.059 | ------------------------------------------------------------------------------- NBONDS: found 15319 intra-atom interactions NBONDS: found 15339 intra-atom interactions NBONDS: found 15332 intra-atom interactions NBONDS: found 15342 intra-atom interactions NBONDS: found 15351 intra-atom interactions NBONDS: found 15358 intra-atom interactions NBONDS: found 15391 intra-atom interactions NBONDS: found 15355 intra-atom interactions NBONDS: found 15382 intra-atom interactions NBONDS: found 15410 intra-atom interactions NBONDS: found 15407 intra-atom interactions NBONDS: found 15386 intra-atom interactions NBONDS: found 15315 intra-atom interactions NBONDS: found 15333 intra-atom interactions --------------- step= 2000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=29654.971 E(kin)=6432.237 temperature=3187.444 | | Etotal =23222.734 grad(E)=146.614 E(BOND)=3247.526 E(ANGL)=6866.002 | | E(DIHE)=0.000 E(IMPR)=2132.429 E(VDW )=128.659 E(CDIH)=1475.421 | | E(NOE )=9194.140 E(PLAN)=178.557 | ------------------------------------------------------------------------------- NBONDS: found 15344 intra-atom interactions NBONDS: found 15321 intra-atom interactions NBONDS: found 15317 intra-atom interactions NBONDS: found 15305 intra-atom interactions NBONDS: found 15295 intra-atom interactions NBONDS: found 15286 intra-atom interactions NBONDS: found 15327 intra-atom interactions NBONDS: found 15340 intra-atom interactions NBONDS: found 15359 intra-atom interactions NBONDS: found 15355 intra-atom interactions NBONDS: found 15360 intra-atom interactions NBONDS: found 15389 intra-atom interactions --------------- step= 2100 at 4.20000 ps -------------------------------- | E(kin)+E(total)=29419.093 E(kin)=6365.938 temperature=3154.589 | | Etotal =23053.155 grad(E)=142.180 E(BOND)=3084.610 E(ANGL)=7104.570 | | E(DIHE)=0.000 E(IMPR)=1886.194 E(VDW )=131.224 E(CDIH)=1290.053 | | E(NOE )=9384.739 E(PLAN)=171.764 | ------------------------------------------------------------------------------- NBONDS: found 15399 intra-atom interactions NBONDS: found 15416 intra-atom interactions NBONDS: found 15383 intra-atom interactions NBONDS: found 15400 intra-atom interactions NBONDS: found 15398 intra-atom interactions NBONDS: found 15411 intra-atom interactions NBONDS: found 15406 intra-atom interactions NBONDS: found 15437 intra-atom interactions NBONDS: found 15515 intra-atom interactions NBONDS: found 15474 intra-atom interactions NBONDS: found 15528 intra-atom interactions NBONDS: found 15533 intra-atom interactions NBONDS: found 15554 intra-atom interactions --------------- step= 2200 at 4.40000 ps -------------------------------- | E(kin)+E(total)=29546.962 E(kin)=6534.300 temperature=3238.020 | | Etotal =23012.662 grad(E)=148.344 E(BOND)=3268.129 E(ANGL)=7061.335 | | E(DIHE)=0.000 E(IMPR)=1553.917 E(VDW )=133.003 E(CDIH)=1322.534 | | E(NOE )=9477.217 E(PLAN)=196.527 | ------------------------------------------------------------------------------- NBONDS: found 15555 intra-atom interactions NBONDS: found 15537 intra-atom interactions NBONDS: found 15524 intra-atom interactions NBONDS: found 15436 intra-atom interactions NBONDS: found 15430 intra-atom interactions NBONDS: found 15414 intra-atom interactions NBONDS: found 15358 intra-atom interactions NBONDS: found 15306 intra-atom interactions NBONDS: found 15298 intra-atom interactions NBONDS: found 15278 intra-atom interactions NBONDS: found 15290 intra-atom interactions NBONDS: found 15278 intra-atom interactions --------------- step= 2300 at 4.60000 ps -------------------------------- | E(kin)+E(total)=29271.102 E(kin)=6162.334 temperature=3053.695 | | Etotal =23108.768 grad(E)=154.186 E(BOND)=3480.331 E(ANGL)=6734.636 | | E(DIHE)=0.000 E(IMPR)=1702.340 E(VDW )=128.431 E(CDIH)=1367.383 | | E(NOE )=9473.922 E(PLAN)=221.726 | ------------------------------------------------------------------------------- NBONDS: found 15264 intra-atom interactions NBONDS: found 15250 intra-atom interactions NBONDS: found 15226 intra-atom interactions NBONDS: found 15266 intra-atom interactions NBONDS: found 15267 intra-atom interactions NBONDS: found 15254 intra-atom interactions NBONDS: found 15240 intra-atom interactions NBONDS: found 15228 intra-atom interactions NBONDS: found 15276 intra-atom interactions NBONDS: found 15320 intra-atom interactions --------------- step= 2400 at 4.80000 ps -------------------------------- | E(kin)+E(total)=29263.522 E(kin)=5792.151 temperature=2870.254 | | Etotal =23471.371 grad(E)=146.380 E(BOND)=3330.605 E(ANGL)=7333.612 | | E(DIHE)=0.000 E(IMPR)=1641.945 E(VDW )=129.581 E(CDIH)=1332.746 | | E(NOE )=9478.464 E(PLAN)=224.417 | ------------------------------------------------------------------------------- NBONDS: found 15323 intra-atom interactions NBONDS: found 15328 intra-atom interactions NBONDS: found 15284 intra-atom interactions NBONDS: found 15250 intra-atom interactions NBONDS: found 15263 intra-atom interactions NBONDS: found 15281 intra-atom interactions NBONDS: found 15311 intra-atom interactions NBONDS: found 15334 intra-atom interactions NBONDS: found 15305 intra-atom interactions NBONDS: found 15283 intra-atom interactions NBONDS: found 15195 intra-atom interactions --------------- step= 2500 at 5.00000 ps -------------------------------- | E(kin)+E(total)=29216.541 E(kin)=6222.107 temperature=3083.315 | | Etotal =22994.434 grad(E)=137.611 E(BOND)=2943.151 E(ANGL)=7097.741 | | E(DIHE)=0.000 E(IMPR)=1906.223 E(VDW )=126.990 E(CDIH)=1219.048 | | E(NOE )=9466.515 E(PLAN)=234.767 | ------------------------------------------------------------------------------- NBONDS: found 15189 intra-atom interactions NBONDS: found 15188 intra-atom interactions NBONDS: found 15194 intra-atom interactions NBONDS: found 15235 intra-atom interactions NBONDS: found 15203 intra-atom interactions NBONDS: found 15198 intra-atom interactions NBONDS: found 15187 intra-atom interactions NBONDS: found 15172 intra-atom interactions NBONDS: found 15207 intra-atom interactions NBONDS: found 15200 intra-atom interactions NBONDS: found 15260 intra-atom interactions NBONDS: found 15315 intra-atom interactions --------------- step= 2600 at 5.20000 ps -------------------------------- | E(kin)+E(total)=28608.575 E(kin)=5806.325 temperature=2877.278 | | Etotal =22802.250 grad(E)=136.013 E(BOND)=3265.316 E(ANGL)=6657.204 | | E(DIHE)=0.000 E(IMPR)=1895.666 E(VDW )=129.221 E(CDIH)=1381.323 | | E(NOE )=9202.558 E(PLAN)=270.961 | ------------------------------------------------------------------------------- NBONDS: found 15338 intra-atom interactions NBONDS: found 15369 intra-atom interactions NBONDS: found 15367 intra-atom interactions NBONDS: found 15346 intra-atom interactions NBONDS: found 15427 intra-atom interactions NBONDS: found 15459 intra-atom interactions NBONDS: found 15489 intra-atom interactions NBONDS: found 15550 intra-atom interactions NBONDS: found 15623 intra-atom interactions NBONDS: found 15644 intra-atom interactions NBONDS: found 15710 intra-atom interactions NBONDS: found 15724 intra-atom interactions NBONDS: found 15766 intra-atom interactions --------------- step= 2700 at 5.40000 ps -------------------------------- | E(kin)+E(total)=28712.296 E(kin)=5752.141 temperature=2850.427 | | Etotal =22960.156 grad(E)=151.009 E(BOND)=3139.302 E(ANGL)=6783.657 | | E(DIHE)=0.000 E(IMPR)=1832.279 E(VDW )=142.632 E(CDIH)=1427.951 | | E(NOE )=9435.525 E(PLAN)=198.808 | ------------------------------------------------------------------------------- NBONDS: found 15773 intra-atom interactions NBONDS: found 15774 intra-atom interactions NBONDS: found 15827 intra-atom interactions NBONDS: found 15841 intra-atom interactions NBONDS: found 15869 intra-atom interactions NBONDS: found 15876 intra-atom interactions NBONDS: found 15888 intra-atom interactions NBONDS: found 15844 intra-atom interactions NBONDS: found 15878 intra-atom interactions NBONDS: found 15907 intra-atom interactions NBONDS: found 15870 intra-atom interactions --------------- step= 2800 at 5.60000 ps -------------------------------- | E(kin)+E(total)=28643.712 E(kin)=6109.001 temperature=3027.267 | | Etotal =22534.711 grad(E)=134.179 E(BOND)=3231.549 E(ANGL)=6751.250 | | E(DIHE)=0.000 E(IMPR)=1715.181 E(VDW )=147.266 E(CDIH)=1374.348 | | E(NOE )=9090.644 E(PLAN)=224.473 | ------------------------------------------------------------------------------- NBONDS: found 15816 intra-atom interactions NBONDS: found 15825 intra-atom interactions NBONDS: found 15770 intra-atom interactions NBONDS: found 15715 intra-atom interactions NBONDS: found 15695 intra-atom interactions NBONDS: found 15689 intra-atom interactions NBONDS: found 15646 intra-atom interactions NBONDS: found 15587 intra-atom interactions NBONDS: found 15543 intra-atom interactions NBONDS: found 15550 intra-atom interactions NBONDS: found 15557 intra-atom interactions --------------- step= 2900 at 5.80000 ps -------------------------------- | E(kin)+E(total)=28675.301 E(kin)=6308.978 temperature=3126.363 | | Etotal =22366.323 grad(E)=138.081 E(BOND)=3097.386 E(ANGL)=7005.146 | | E(DIHE)=0.000 E(IMPR)=1678.195 E(VDW )=137.577 E(CDIH)=1433.777 | | E(NOE )=8782.203 E(PLAN)=232.039 | ------------------------------------------------------------------------------- NBONDS: found 15524 intra-atom interactions NBONDS: found 15544 intra-atom interactions NBONDS: found 15515 intra-atom interactions NBONDS: found 15496 intra-atom interactions NBONDS: found 15553 intra-atom interactions NBONDS: found 15541 intra-atom interactions NBONDS: found 15568 intra-atom interactions NBONDS: found 15606 intra-atom interactions NBONDS: found 15623 intra-atom interactions NBONDS: found 15571 intra-atom interactions NBONDS: found 15553 intra-atom interactions --------------- step= 3000 at 6.00000 ps -------------------------------- | E(kin)+E(total)=29124.183 E(kin)=6283.194 temperature=3113.587 | | Etotal =22840.989 grad(E)=137.749 E(BOND)=3069.702 E(ANGL)=6768.394 | | E(DIHE)=0.000 E(IMPR)=1872.089 E(VDW )=137.940 E(CDIH)=1455.807 | | E(NOE )=9293.168 E(PLAN)=243.889 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> constraints inter (all) (all) weights * 1 dihe 1 impr 1 vdw 0.003 end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep1 time=$high_timestep iasvel=current firstt=$init_t DYNAmics> tcoup=true tbath=$init_t nprint=100 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 15546 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=46689.461 E(kin)=6283.194 temperature=3113.587 | | Etotal =40406.267 grad(E)=339.303 E(BOND)=7674.254 E(ANGL)=16920.986 | | E(DIHE)=0.000 E(IMPR)=4680.224 E(VDW )=137.940 E(CDIH)=1455.807 | | E(NOE )=9293.168 E(PLAN)=243.889 | ------------------------------------------------------------------------------- NBONDS: found 15587 intra-atom interactions NBONDS: found 15602 intra-atom interactions NBONDS: found 15670 intra-atom interactions NBONDS: found 15722 intra-atom interactions NBONDS: found 15793 intra-atom interactions NBONDS: found 15806 intra-atom interactions NBONDS: found 15848 intra-atom interactions NBONDS: found 15923 intra-atom interactions NBONDS: found 15951 intra-atom interactions NBONDS: found 15987 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=37705.147 E(kin)=6343.325 temperature=3143.384 | | Etotal =31361.821 grad(E)=240.484 E(BOND)=3878.820 E(ANGL)=10175.613 | | E(DIHE)=0.000 E(IMPR)=1822.530 E(VDW )=143.056 E(CDIH)=1570.544 | | E(NOE )=13491.763 E(PLAN)=279.496 | ------------------------------------------------------------------------------- NBONDS: found 15975 intra-atom interactions NBONDS: found 15980 intra-atom interactions NBONDS: found 16010 intra-atom interactions NBONDS: found 16064 intra-atom interactions NBONDS: found 16056 intra-atom interactions NBONDS: found 16090 intra-atom interactions NBONDS: found 16103 intra-atom interactions NBONDS: found 16120 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=36339.583 E(kin)=6183.275 temperature=3064.072 | | Etotal =30156.308 grad(E)=203.630 E(BOND)=3592.591 E(ANGL)=9022.582 | | E(DIHE)=0.000 E(IMPR)=2016.172 E(VDW )=147.994 E(CDIH)=1531.935 | | E(NOE )=13594.163 E(PLAN)=250.870 | ------------------------------------------------------------------------------- NBONDS: found 16243 intra-atom interactions NBONDS: found 16288 intra-atom interactions NBONDS: found 16282 intra-atom interactions NBONDS: found 16253 intra-atom interactions NBONDS: found 16132 intra-atom interactions NBONDS: found 16140 intra-atom interactions NBONDS: found 16111 intra-atom interactions NBONDS: found 16053 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=35964.447 E(kin)=5730.535 temperature=2839.721 | | Etotal =30233.912 grad(E)=226.732 E(BOND)=3158.795 E(ANGL)=8875.556 | | E(DIHE)=0.000 E(IMPR)=1907.447 E(VDW )=146.307 E(CDIH)=1434.060 | | E(NOE )=14458.931 E(PLAN)=252.815 | ------------------------------------------------------------------------------- NBONDS: found 16025 intra-atom interactions NBONDS: found 16014 intra-atom interactions NBONDS: found 16018 intra-atom interactions NBONDS: found 16078 intra-atom interactions NBONDS: found 16100 intra-atom interactions NBONDS: found 16159 intra-atom interactions NBONDS: found 16142 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=35897.576 E(kin)=6086.077 temperature=3015.907 | | Etotal =29811.499 grad(E)=197.573 E(BOND)=2775.387 E(ANGL)=8895.225 | | E(DIHE)=0.000 E(IMPR)=1676.368 E(VDW )=145.385 E(CDIH)=1396.720 | | E(NOE )=14709.206 E(PLAN)=213.208 | ------------------------------------------------------------------------------- NBONDS: found 16147 intra-atom interactions NBONDS: found 16195 intra-atom interactions NBONDS: found 16311 intra-atom interactions NBONDS: found 16356 intra-atom interactions NBONDS: found 16317 intra-atom interactions NBONDS: found 16445 intra-atom interactions NBONDS: found 16549 intra-atom interactions NBONDS: found 16638 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=35861.041 E(kin)=6092.739 temperature=3019.208 | | Etotal =29768.302 grad(E)=208.796 E(BOND)=2754.655 E(ANGL)=8660.152 | | E(DIHE)=0.000 E(IMPR)=1488.337 E(VDW )=154.280 E(CDIH)=1326.718 | | E(NOE )=15160.234 E(PLAN)=223.926 | ------------------------------------------------------------------------------- NBONDS: found 16620 intra-atom interactions NBONDS: found 16650 intra-atom interactions NBONDS: found 16613 intra-atom interactions NBONDS: found 16599 intra-atom interactions NBONDS: found 16609 intra-atom interactions NBONDS: found 16599 intra-atom interactions NBONDS: found 16623 intra-atom interactions NBONDS: found 16658 intra-atom interactions NBONDS: found 16730 intra-atom interactions NBONDS: found 16735 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=34562.918 E(kin)=6444.422 temperature=3193.482 | | Etotal =28118.496 grad(E)=197.243 E(BOND)=2874.222 E(ANGL)=8448.364 | | E(DIHE)=0.000 E(IMPR)=1630.119 E(VDW )=159.541 E(CDIH)=1404.112 | | E(NOE )=13370.756 E(PLAN)=231.381 | ------------------------------------------------------------------------------- NBONDS: found 16735 intra-atom interactions NBONDS: found 16710 intra-atom interactions NBONDS: found 16723 intra-atom interactions NBONDS: found 16736 intra-atom interactions NBONDS: found 16775 intra-atom interactions NBONDS: found 16786 intra-atom interactions NBONDS: found 16988 intra-atom interactions NBONDS: found 17138 intra-atom interactions NBONDS: found 17358 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=34150.719 E(kin)=6071.351 temperature=3008.609 | | Etotal =28079.368 grad(E)=194.712 E(BOND)=3032.657 E(ANGL)=8336.743 | | E(DIHE)=0.000 E(IMPR)=1824.322 E(VDW )=177.788 E(CDIH)=1414.939 | | E(NOE )=13069.088 E(PLAN)=223.830 | ------------------------------------------------------------------------------- NBONDS: found 17520 intra-atom interactions NBONDS: found 17559 intra-atom interactions NBONDS: found 17594 intra-atom interactions NBONDS: found 17659 intra-atom interactions CENMAS: Information about center of free masses position [A] : 0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> if ($image=1) then NEXTCD: condition evaluated as true X-PLOR> vector do (store7=x) (all) ! Store first image in stores. SELRPN: 677 atoms have been selected out of 677 X-PLOR> vector do (store8=y) (all) SELRPN: 677 atoms have been selected out of 677 X-PLOR> vector do (store9=z) (all) SELRPN: 677 atoms have been selected out of 677 X-PLOR> vector do (store4=vx) (all) SELRPN: 677 atoms have been selected out of 677 X-PLOR> vector do (store5=vy) (all) SELRPN: 677 atoms have been selected out of 677 X-PLOR> vector do (store6=vz) (all) SELRPN: 677 atoms have been selected out of 677 X-PLOR> end if X-PLOR> X-PLOR>end loop imag X-PLOR>for $image in (1 -1) loop imag FOR LOOP: symbol IMAGE set to -1.00000 (real) X-PLOR> X-PLOR> coordinates initialize end COOR: selected main coordinates initialized X-PLOR> coordinates COOR>REMARK FILENAME="/csb/pbm/0/dcs/ws/xplor/italy2/dg.pdb" COOR>REMARK DATE:17-Aug-96 18:55:14 created by user: COOR>ATOM 1 P GUA 1 12.328 2.979 8.858 1.00 0.00 A COOR>ATOM 2 O1P GUA 1 13.570 2.613 9.041 1.00 0.00 A X-PLOR> X-PLOR> ! END in PDB file X-PLOR> vector do (x=x * $image) (known) SELRPN: 677 atoms have been selected out of 677 X-PLOR> vector identity (store1) (not known) ! Set store1 to unknowns. SELRPN: 0 atoms have been selected out of 677 X-PLOR> X-PLOR> ! Create local ideal geometry by template fitting; X-PLOR> ! this also takes care of unknown atoms. X-PLOR> X-PLOR> coordinates copy end ! Store current coordinates in comparison set. COOR: selected main coordinates copied to comp X-PLOR> coordinates initialize end COOR: selected main coordinates initialized X-PLOR> coordinates COOR>REMARK 5 FILENAME="/sgi/people/dcs/ws/xplor/italy2.4x/template.pdb" COOR>REMARK 5 DATE:27-Apr-96 13:42:54 created by user: COOR>ATOM 1 P GUA A 1 -7.862 1.642 2.093 1.00 0.00 A COOR>ATOM 2 O1P GUA A 1 -9.267 1.385 1.685 1.00 0.00 A X-PLOR> X-PLOR> ! END in PDB file X-PLOR> X-PLOR> set echo=off message=off end R.m.s. diff. between fitted set and comp. set for selected atoms = 2.6941 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.6788 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.0228 R.m.s. diff. between fitted set and comp. set for selected atoms = 1.9644 R.m.s. diff. between fitted set and comp. set for selected atoms = 1.9211 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.0428 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.1206 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.0129 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.3016 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.2541 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.1042 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.4715 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.4373 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.9773 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.0898 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.0456 R.m.s. diff. between fitted set and comp. set for selected atoms = 1.6220 R.m.s. diff. between fitted set and comp. set for selected atoms = 1.9107 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.4013 R.m.s. diff. between fitted set and comp. set for selected atoms = 1.9214 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.6276 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 15409 intra-atom interactions NBONDS: found 15477 intra-atom interactions NBONDS: found 15599 intra-atom interactions NBONDS: found 15626 intra-atom interactions NBONDS: found 15767 intra-atom interactions NBONDS: found 15842 intra-atom interactions --------------- cycle= 10 ------ stepsize= 0.0002 ----------------------- | Etotal =108604.808 grad(E)=304.526 E(BOND)=13366.752 E(VDW )=11011.226 | | E(CDIH)=4592.137 E(NOE )=79092.804 E(PLAN)=541.889 | ------------------------------------------------------------------------------- NBONDS: found 15885 intra-atom interactions NBONDS: found 15883 intra-atom interactions NBONDS: found 15802 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0002 ----------------------- | Etotal =59476.578 grad(E)=164.931 E(BOND)=4545.520 E(VDW )=7963.710 | | E(CDIH)=3092.470 E(NOE )=43592.994 E(PLAN)=281.884 | ------------------------------------------------------------------------------- NBONDS: found 15747 intra-atom interactions NBONDS: found 15648 intra-atom interactions --------------- cycle= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =41421.375 grad(E)=115.586 E(BOND)=2199.339 E(VDW )=5898.537 | | E(CDIH)=2297.357 E(NOE )=30809.563 E(PLAN)=216.579 | ------------------------------------------------------------------------------- NBONDS: found 15558 intra-atom interactions --------------- cycle= 40 ------ stepsize= 0.0002 ----------------------- | Etotal =32822.580 grad(E)=84.511 E(BOND)=1324.950 E(VDW )=4570.840 | | E(CDIH)=2106.863 E(NOE )=24592.956 E(PLAN)=226.972 | ------------------------------------------------------------------------------- NBONDS: found 15450 intra-atom interactions NBONDS: found 15303 intra-atom interactions --------------- cycle= 50 ------ stepsize= 0.0002 ----------------------- | Etotal =27017.733 grad(E)=90.264 E(BOND)=1158.345 E(VDW )=3391.350 | | E(CDIH)=1962.742 E(NOE )=20268.619 E(PLAN)=236.678 | ------------------------------------------------------------------------------- NBONDS: found 15230 intra-atom interactions --------------- cycle= 60 ------ stepsize= 0.0001 ----------------------- | Etotal =23489.915 grad(E)=46.663 E(BOND)=756.068 E(VDW )=2430.090 | | E(CDIH)=1616.901 E(NOE )=18453.823 E(PLAN)=233.032 | ------------------------------------------------------------------------------- NBONDS: found 15107 intra-atom interactions --------------- cycle= 70 ------ stepsize= 0.0002 ----------------------- | Etotal =21273.484 grad(E)=59.134 E(BOND)=720.990 E(VDW )=1981.162 | | E(CDIH)=1516.199 E(NOE )=16823.071 E(PLAN)=232.063 | ------------------------------------------------------------------------------- NBONDS: found 15028 intra-atom interactions NBONDS: found 14649 intra-atom interactions NBONDS: found 14952 intra-atom interactions --------------- cycle= 80 ------ stepsize= 0.0001 ----------------------- | Etotal =19547.115 grad(E)=40.423 E(BOND)=593.938 E(VDW )=1838.788 | | E(CDIH)=1384.493 E(NOE )=15500.915 E(PLAN)=228.981 | ------------------------------------------------------------------------------- NBONDS: found 14819 intra-atom interactions NBONDS: found 14692 intra-atom interactions NBONDS: found 14792 intra-atom interactions --------------- cycle= 90 ------ stepsize= 0.0001 ----------------------- | Etotal =18165.751 grad(E)=43.179 E(BOND)=606.231 E(VDW )=1627.570 | | E(CDIH)=1315.306 E(NOE )=14397.321 E(PLAN)=219.322 | ------------------------------------------------------------------------------- NBONDS: found 14723 intra-atom interactions --------------- cycle= 100 ------ stepsize= 0.0000 ----------------------- | Etotal =17507.927 grad(E)=60.742 E(BOND)=653.410 E(VDW )=1525.345 | | E(CDIH)=1419.540 E(NOE )=13712.928 E(PLAN)=196.703 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= 0.0000 ----------------------- | Etotal =17218.425 grad(E)=36.275 E(BOND)=625.959 E(VDW )=1528.230 | | E(CDIH)=1126.141 E(NOE )=13740.042 E(PLAN)=198.053 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= 0.0000 ----------------------- | Etotal =17218.317 grad(E)=36.289 E(BOND)=626.053 E(VDW )=1528.214 | | E(CDIH)=1126.093 E(NOE )=13739.911 E(PLAN)=198.046 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= 0.0000 ----------------------- | Etotal =17218.317 grad(E)=36.289 E(BOND)=626.053 E(VDW )=1528.214 | | E(CDIH)=1126.093 E(NOE )=13739.910 E(PLAN)=198.046 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= 0.0000 ----------------------- | Etotal =17218.316 grad(E)=36.289 E(BOND)=626.053 E(VDW )=1528.214 | | E(CDIH)=1126.093 E(NOE )=13739.910 E(PLAN)=198.046 | ------------------------------------------------------------------------------- %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 14719 intra-atom interactions NBONDS: found 14686 intra-atom interactions --------------- cycle= 10 ------ stepsize= 0.0001 ----------------------- | Etotal =111316.093 grad(E)=358.895 E(BOND)=14179.698 E(ANGL)=70770.570 | | E(VDW )=3517.328 E(CDIH)=3288.604 E(NOE )=19241.194 E(PLAN)=318.701 | ------------------------------------------------------------------------------- NBONDS: found 14727 intra-atom interactions NBONDS: found 14759 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0001 ----------------------- | Etotal =74324.821 grad(E)=175.807 E(BOND)=4881.364 E(ANGL)=36639.623 | | E(VDW )=4046.305 E(CDIH)=3936.367 E(NOE )=24495.239 E(PLAN)=325.924 | ------------------------------------------------------------------------------- NBONDS: found 14733 intra-atom interactions --------------- cycle= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =62516.251 grad(E)=144.788 E(BOND)=3121.179 E(ANGL)=24505.459 | | E(VDW )=3990.114 E(CDIH)=4159.539 E(NOE )=26402.779 E(PLAN)=337.179 | ------------------------------------------------------------------------------- NBONDS: found 14719 intra-atom interactions NBONDS: found 14668 intra-atom interactions --------------- cycle= 40 ------ stepsize= 0.0001 ----------------------- | Etotal =55950.659 grad(E)=104.442 E(BOND)=3011.976 E(ANGL)=20061.313 | | E(VDW )=3655.963 E(CDIH)=4246.024 E(NOE )=24635.677 E(PLAN)=339.705 | ------------------------------------------------------------------------------- NBONDS: found 14560 intra-atom interactions --------------- cycle= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =50516.304 grad(E)=89.284 E(BOND)=2421.948 E(ANGL)=16595.372 | | E(VDW )=3451.424 E(CDIH)=3953.674 E(NOE )=23732.561 E(PLAN)=361.326 | ------------------------------------------------------------------------------- NBONDS: found 14484 intra-atom interactions NBONDS: found 14406 intra-atom interactions --------------- cycle= 60 ------ stepsize= 0.0001 ----------------------- | Etotal =46428.573 grad(E)=82.480 E(BOND)=2156.887 E(ANGL)=14168.633 | | E(VDW )=3258.134 E(CDIH)=3881.058 E(NOE )=22631.354 E(PLAN)=332.507 | ------------------------------------------------------------------------------- NBONDS: found 14315 intra-atom interactions --------------- cycle= 70 ------ stepsize= 0.0001 ----------------------- | Etotal =42424.038 grad(E)=56.926 E(BOND)=1966.445 E(ANGL)=11693.794 | | E(VDW )=3072.347 E(CDIH)=4002.176 E(NOE )=21359.317 E(PLAN)=329.959 | ------------------------------------------------------------------------------- NBONDS: found 14271 intra-atom interactions --------------- cycle= 80 ------ stepsize= 0.0001 ----------------------- | Etotal =40092.879 grad(E)=51.594 E(BOND)=1733.692 E(ANGL)=10671.010 | | E(VDW )=2938.325 E(CDIH)=3828.592 E(NOE )=20576.066 E(PLAN)=345.194 | ------------------------------------------------------------------------------- NBONDS: found 14206 intra-atom interactions NBONDS: found 14176 intra-atom interactions --------------- cycle= 90 ------ stepsize= 0.0001 ----------------------- | Etotal =38195.752 grad(E)=52.420 E(BOND)=1606.446 E(ANGL)=9894.818 | | E(VDW )=2828.284 E(CDIH)=3640.481 E(NOE )=19866.810 E(PLAN)=358.914 | ------------------------------------------------------------------------------- NBONDS: found 14090 intra-atom interactions --------------- cycle= 100 ------ stepsize= 0.0001 ----------------------- | Etotal =36867.858 grad(E)=39.846 E(BOND)=1568.277 E(ANGL)=9225.597 | | E(VDW )=2984.887 E(CDIH)=3619.153 E(NOE )=19108.650 E(PLAN)=361.295 | ------------------------------------------------------------------------------- NBONDS: found 14048 intra-atom interactions --------------- cycle= 110 ------ stepsize= 0.0001 ----------------------- | Etotal =35143.636 grad(E)=65.441 E(BOND)=1602.262 E(ANGL)=8462.292 | | E(VDW )=3000.878 E(CDIH)=3720.397 E(NOE )=18015.310 E(PLAN)=342.497 | ------------------------------------------------------------------------------- NBONDS: found 13989 intra-atom interactions NBONDS: found 13964 intra-atom interactions --------------- cycle= 120 ------ stepsize= 0.0001 ----------------------- | Etotal =33685.590 grad(E)=48.848 E(BOND)=1381.747 E(ANGL)=8003.026 | | E(VDW )=2960.733 E(CDIH)=3671.784 E(NOE )=17340.954 E(PLAN)=327.346 | ------------------------------------------------------------------------------- NBONDS: found 13936 intra-atom interactions --------------- cycle= 130 ------ stepsize= 0.0001 ----------------------- | Etotal =32536.452 grad(E)=43.543 E(BOND)=1297.559 E(ANGL)=7805.881 | | E(VDW )=2831.859 E(CDIH)=3693.320 E(NOE )=16596.731 E(PLAN)=311.103 | ------------------------------------------------------------------------------- NBONDS: found 13926 intra-atom interactions --------------- cycle= 140 ------ stepsize= 0.0001 ----------------------- | Etotal =31526.293 grad(E)=46.473 E(BOND)=1243.646 E(ANGL)=7465.950 | | E(VDW )=2711.751 E(CDIH)=3731.431 E(NOE )=16066.484 E(PLAN)=307.030 | ------------------------------------------------------------------------------- NBONDS: found 13848 intra-atom interactions --------------- cycle= 150 ------ stepsize= 0.0001 ----------------------- | Etotal =30214.370 grad(E)=48.910 E(BOND)=1134.260 E(ANGL)=7217.951 | | E(VDW )=2384.231 E(CDIH)=3663.697 E(NOE )=15507.301 E(PLAN)=306.930 | ------------------------------------------------------------------------------- NBONDS: found 13807 intra-atom interactions --------------- cycle= 160 ------ stepsize= 0.0001 ----------------------- | Etotal =29329.400 grad(E)=40.911 E(BOND)=1102.909 E(ANGL)=7166.725 | | E(VDW )=2270.179 E(CDIH)=3542.592 E(NOE )=14939.698 E(PLAN)=307.297 | ------------------------------------------------------------------------------- NBONDS: found 13666 intra-atom interactions --------------- cycle= 170 ------ stepsize= 0.0001 ----------------------- | Etotal =28459.009 grad(E)=40.779 E(BOND)=1091.331 E(ANGL)=7090.207 | | E(VDW )=2159.576 E(CDIH)=3425.828 E(NOE )=14378.159 E(PLAN)=313.909 | ------------------------------------------------------------------------------- NBONDS: found 13550 intra-atom interactions --------------- cycle= 180 ------ stepsize= 0.0001 ----------------------- | Etotal =27742.767 grad(E)=33.258 E(BOND)=1021.471 E(ANGL)=6844.650 | | E(VDW )=2047.179 E(CDIH)=3351.191 E(NOE )=14158.693 E(PLAN)=319.584 | ------------------------------------------------------------------------------- --------------- cycle= 190 ------ stepsize= 0.0001 ----------------------- | Etotal =27278.899 grad(E)=25.785 E(BOND)=1012.192 E(ANGL)=6614.546 | | E(VDW )=1995.790 E(CDIH)=3321.095 E(NOE )=14020.245 E(PLAN)=315.032 | ------------------------------------------------------------------------------- NBONDS: found 13423 intra-atom interactions --------------- cycle= 200 ------ stepsize= 0.0001 ----------------------- | Etotal =26670.584 grad(E)=31.808 E(BOND)=972.220 E(ANGL)=6468.025 | | E(VDW )=1921.121 E(CDIH)=3248.594 E(NOE )=13765.304 E(PLAN)=295.319 | ------------------------------------------------------------------------------- NBONDS: found 13343 intra-atom interactions --------------- cycle= 210 ------ stepsize= 0.0000 ----------------------- | Etotal =26211.657 grad(E)=34.015 E(BOND)=1011.286 E(ANGL)=6331.687 | | E(VDW )=1790.733 E(CDIH)=3220.695 E(NOE )=13567.180 E(PLAN)=290.076 | ------------------------------------------------------------------------------- NBONDS: found 13257 intra-atom interactions --------------- cycle= 220 ------ stepsize= 0.0000 ----------------------- | Etotal =25692.783 grad(E)=26.842 E(BOND)=956.022 E(ANGL)=6212.589 | | E(VDW )=1605.789 E(CDIH)=3224.282 E(NOE )=13401.928 E(PLAN)=292.173 | ------------------------------------------------------------------------------- NBONDS: found 13116 intra-atom interactions --------------- cycle= 230 ------ stepsize= 0.0000 ----------------------- | Etotal =25341.770 grad(E)=24.355 E(BOND)=907.184 E(ANGL)=6073.516 | | E(VDW )=1504.627 E(CDIH)=3215.219 E(NOE )=13342.779 E(PLAN)=298.446 | ------------------------------------------------------------------------------- NBONDS: found 13034 intra-atom interactions --------------- cycle= 240 ------ stepsize= 0.0000 ----------------------- | Etotal =24999.534 grad(E)=26.428 E(BOND)=877.969 E(ANGL)=6035.521 | | E(VDW )=1423.337 E(CDIH)=3240.740 E(NOE )=13124.404 E(PLAN)=297.562 | ------------------------------------------------------------------------------- --------------- cycle= 250 ------ stepsize= 0.0000 ----------------------- | Etotal =24701.467 grad(E)=21.652 E(BOND)=886.436 E(ANGL)=5883.841 | | E(VDW )=1350.440 E(CDIH)=3287.513 E(NOE )=12992.580 E(PLAN)=300.657 | ------------------------------------------------------------------------------- NBONDS: found 12904 intra-atom interactions --------------- cycle= 260 ------ stepsize= 0.0000 ----------------------- | Etotal =24432.769 grad(E)=23.878 E(BOND)=856.971 E(ANGL)=5746.976 | | E(VDW )=1331.615 E(CDIH)=3286.708 E(NOE )=12901.915 E(PLAN)=308.585 | ------------------------------------------------------------------------------- --------------- cycle= 270 ------ stepsize= 0.0000 ----------------------- | Etotal =24144.653 grad(E)=22.631 E(BOND)=834.014 E(ANGL)=5733.225 | | E(VDW )=1310.650 E(CDIH)=3269.621 E(NOE )=12681.257 E(PLAN)=315.885 | ------------------------------------------------------------------------------- NBONDS: found 12765 intra-atom interactions --------------- cycle= 280 ------ stepsize= 0.0000 ----------------------- | Etotal =23874.886 grad(E)=19.972 E(BOND)=815.029 E(ANGL)=5641.739 | | E(VDW )=1284.317 E(CDIH)=3266.924 E(NOE )=12542.450 E(PLAN)=324.427 | ------------------------------------------------------------------------------- --------------- cycle= 290 ------ stepsize= 0.0000 ----------------------- | Etotal =23653.757 grad(E)=21.219 E(BOND)=800.632 E(ANGL)=5543.978 | | E(VDW )=1287.787 E(CDIH)=3259.156 E(NOE )=12437.423 E(PLAN)=324.782 | ------------------------------------------------------------------------------- NBONDS: found 12691 intra-atom interactions --------------- cycle= 300 ------ stepsize= 0.0000 ----------------------- | Etotal =23438.108 grad(E)=19.695 E(BOND)=792.823 E(ANGL)=5478.626 | | E(VDW )=1300.311 E(CDIH)=3240.222 E(NOE )=12309.618 E(PLAN)=316.507 | ------------------------------------------------------------------------------- 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= 394432236. ASSVEL: maxwell distribution CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : -0.03414 0.07543 -0.06968 ang. mom. [amu A/ps] : 42542.49119 -39915.04160-101409.62078 kin. ener. [Kcal/mol] : 0.94739 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODIMP: improper type-based parameters retrieved NBONDS: generating intra-molecular exclusion list with mode=-2 MAKINB: mode -2 found 728 exclusions and 0 interactions(1-4) NBONDS: found 12646 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=30750.482 E(kin)=5691.384 temperature=2820.320 | | Etotal =25059.097 grad(E)=71.399 E(BOND)=79.282 E(ANGL)=547.863 | | E(DIHE)=0.000 E(IMPR)=7265.294 E(VDW )=1300.311 E(CDIH)=3240.222 | | E(NOE )=12309.618 E(PLAN)=316.507 | ------------------------------------------------------------------------------- NBONDS: found 12631 intra-atom interactions NBONDS: found 12624 intra-atom interactions NBONDS: found 12586 intra-atom interactions NBONDS: found 12563 intra-atom interactions NBONDS: found 12463 intra-atom interactions NBONDS: found 12367 intra-atom interactions NBONDS: found 12361 intra-atom interactions NBONDS: found 12328 intra-atom interactions NBONDS: found 12273 intra-atom interactions NBONDS: found 12245 intra-atom interactions NBONDS: found 12203 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=29002.516 E(kin)=7222.093 temperature=3578.850 | | Etotal =21780.422 grad(E)=68.249 E(BOND)=2593.893 E(ANGL)=4925.698 | | E(DIHE)=0.000 E(IMPR)=3782.948 E(VDW )=575.555 E(CDIH)=1570.506 | | E(NOE )=8106.441 E(PLAN)=225.382 | ------------------------------------------------------------------------------- NBONDS: found 12193 intra-atom interactions NBONDS: found 12162 intra-atom interactions NBONDS: found 12114 intra-atom interactions NBONDS: found 12065 intra-atom interactions NBONDS: found 12032 intra-atom interactions NBONDS: found 11991 intra-atom interactions NBONDS: found 11956 intra-atom interactions NBONDS: found 11946 intra-atom interactions NBONDS: found 11913 intra-atom interactions NBONDS: found 11903 intra-atom interactions NBONDS: found 11895 intra-atom interactions NBONDS: found 11867 intra-atom interactions NBONDS: found 11863 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=25899.915 E(kin)=6674.489 temperature=3307.490 | | Etotal =19225.427 grad(E)=69.021 E(BOND)=2794.449 E(ANGL)=4243.679 | | E(DIHE)=0.000 E(IMPR)=3152.998 E(VDW )=610.875 E(CDIH)=918.529 | | E(NOE )=7328.621 E(PLAN)=176.276 | ------------------------------------------------------------------------------- NBONDS: found 11825 intra-atom interactions NBONDS: found 11792 intra-atom interactions NBONDS: found 11720 intra-atom interactions NBONDS: found 11651 intra-atom interactions NBONDS: found 11607 intra-atom interactions NBONDS: found 11566 intra-atom interactions NBONDS: found 11528 intra-atom interactions NBONDS: found 11512 intra-atom interactions NBONDS: found 11452 intra-atom interactions NBONDS: found 11393 intra-atom interactions NBONDS: found 11345 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=23123.514 E(kin)=6746.753 temperature=3343.299 | | Etotal =16376.761 grad(E)=61.607 E(BOND)=2298.655 E(ANGL)=3580.800 | | E(DIHE)=0.000 E(IMPR)=2488.983 E(VDW )=448.703 E(CDIH)=814.354 | | E(NOE )=6613.083 E(PLAN)=132.182 | ------------------------------------------------------------------------------- NBONDS: found 11294 intra-atom interactions NBONDS: found 11302 intra-atom interactions NBONDS: found 11255 intra-atom interactions NBONDS: found 11199 intra-atom interactions NBONDS: found 11179 intra-atom interactions NBONDS: found 11136 intra-atom interactions NBONDS: found 11097 intra-atom interactions NBONDS: found 11071 intra-atom interactions NBONDS: found 11066 intra-atom interactions NBONDS: found 11085 intra-atom interactions NBONDS: found 11111 intra-atom interactions NBONDS: found 11087 intra-atom interactions NBONDS: found 11141 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=21257.534 E(kin)=6557.556 temperature=3249.544 | | Etotal =14699.978 grad(E)=60.377 E(BOND)=2223.481 E(ANGL)=3389.501 | | E(DIHE)=0.000 E(IMPR)=2514.683 E(VDW )=562.150 E(CDIH)=748.586 | | E(NOE )=5122.165 E(PLAN)=139.414 | ------------------------------------------------------------------------------- NBONDS: found 11118 intra-atom interactions NBONDS: found 11100 intra-atom interactions NBONDS: found 11098 intra-atom interactions NBONDS: found 11121 intra-atom interactions NBONDS: found 11113 intra-atom interactions NBONDS: found 11136 intra-atom interactions NBONDS: found 11185 intra-atom interactions NBONDS: found 11150 intra-atom interactions NBONDS: found 11153 intra-atom interactions NBONDS: found 11162 intra-atom interactions NBONDS: found 11134 intra-atom interactions NBONDS: found 11177 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=19224.279 E(kin)=6284.705 temperature=3114.335 | | Etotal =12939.574 grad(E)=59.264 E(BOND)=2119.002 E(ANGL)=3815.214 | | E(DIHE)=0.000 E(IMPR)=2550.502 E(VDW )=396.315 E(CDIH)=572.833 | | E(NOE )=3366.839 E(PLAN)=118.870 | ------------------------------------------------------------------------------- NBONDS: found 11173 intra-atom interactions NBONDS: found 11182 intra-atom interactions NBONDS: found 11154 intra-atom interactions NBONDS: found 11130 intra-atom interactions NBONDS: found 11145 intra-atom interactions NBONDS: found 11176 intra-atom interactions NBONDS: found 11121 intra-atom interactions NBONDS: found 11118 intra-atom interactions NBONDS: found 11113 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=18947.872 E(kin)=6152.038 temperature=3048.593 | | Etotal =12795.834 grad(E)=60.223 E(BOND)=2093.708 E(ANGL)=3752.592 | | E(DIHE)=0.000 E(IMPR)=2321.921 E(VDW )=392.970 E(CDIH)=765.442 | | E(NOE )=3341.496 E(PLAN)=127.705 | ------------------------------------------------------------------------------- NBONDS: found 11067 intra-atom interactions NBONDS: found 11028 intra-atom interactions NBONDS: found 11001 intra-atom interactions NBONDS: found 10996 intra-atom interactions NBONDS: found 11012 intra-atom interactions NBONDS: found 11005 intra-atom interactions NBONDS: found 11025 intra-atom interactions NBONDS: found 11055 intra-atom interactions NBONDS: found 11064 intra-atom interactions NBONDS: found 11092 intra-atom interactions NBONDS: found 11085 intra-atom interactions NBONDS: found 11131 intra-atom interactions NBONDS: found 11127 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=18865.441 E(kin)=6170.153 temperature=3057.570 | | Etotal =12695.289 grad(E)=63.117 E(BOND)=2254.813 E(ANGL)=3703.033 | | E(DIHE)=0.000 E(IMPR)=2271.614 E(VDW )=407.454 E(CDIH)=576.285 | | E(NOE )=3350.314 E(PLAN)=131.776 | ------------------------------------------------------------------------------- NBONDS: found 11165 intra-atom interactions NBONDS: found 11149 intra-atom interactions NBONDS: found 11213 intra-atom interactions NBONDS: found 11287 intra-atom interactions NBONDS: found 11351 intra-atom interactions CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> constraints inter (all) (all) weights * 0.2 dihe 0.1 impr 0.1 vdw 20 end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep1 time=$high_timestep iasvel=current firstt=$init_t DYNAmics> tcoup=true tbath=$init_t nprint=100 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 NBONDS: generating intra-molecular exclusion list with mode=-2 MAKINB: mode -2 found 728 exclusions and 0 interactions(1-4) NBONDS: found 11362 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=26307.388 E(kin)=6301.521 temperature=3122.668 | | Etotal =20005.867 grad(E)=115.167 E(BOND)=3993.625 E(ANGL)=7229.243 | | E(DIHE)=0.000 E(IMPR)=4372.641 E(VDW )=522.163 E(CDIH)=670.333 | | E(NOE )=3121.145 E(PLAN)=96.718 | ------------------------------------------------------------------------------- NBONDS: found 11313 intra-atom interactions NBONDS: found 11391 intra-atom interactions NBONDS: found 11445 intra-atom interactions NBONDS: found 11464 intra-atom interactions NBONDS: found 11476 intra-atom interactions NBONDS: found 11465 intra-atom interactions NBONDS: found 11461 intra-atom interactions NBONDS: found 11390 intra-atom interactions NBONDS: found 11330 intra-atom interactions NBONDS: found 11298 intra-atom interactions NBONDS: found 11268 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=21831.325 E(kin)=6577.604 temperature=3259.479 | | Etotal =15253.720 grad(E)=94.744 E(BOND)=2790.096 E(ANGL)=4242.574 | | E(DIHE)=0.000 E(IMPR)=3092.646 E(VDW )=531.563 E(CDIH)=556.019 | | E(NOE )=3881.984 E(PLAN)=158.839 | ------------------------------------------------------------------------------- NBONDS: found 11281 intra-atom interactions NBONDS: found 11275 intra-atom interactions NBONDS: found 11279 intra-atom interactions NBONDS: found 11327 intra-atom interactions NBONDS: found 11342 intra-atom interactions NBONDS: found 11342 intra-atom interactions NBONDS: found 11347 intra-atom interactions NBONDS: found 11379 intra-atom interactions NBONDS: found 11345 intra-atom interactions NBONDS: found 11332 intra-atom interactions NBONDS: found 11283 intra-atom interactions NBONDS: found 11317 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=20934.919 E(kin)=6169.823 temperature=3057.406 | | Etotal =14765.096 grad(E)=88.327 E(BOND)=2235.613 E(ANGL)=4300.449 | | E(DIHE)=0.000 E(IMPR)=3077.786 E(VDW )=588.094 E(CDIH)=638.314 | | E(NOE )=3807.610 E(PLAN)=117.232 | ------------------------------------------------------------------------------- NBONDS: found 11356 intra-atom interactions NBONDS: found 11398 intra-atom interactions NBONDS: found 11380 intra-atom interactions NBONDS: found 11332 intra-atom interactions NBONDS: found 11328 intra-atom interactions NBONDS: found 11362 intra-atom interactions NBONDS: found 11396 intra-atom interactions NBONDS: found 11414 intra-atom interactions NBONDS: found 11401 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=20736.220 E(kin)=6057.677 temperature=3001.833 | | Etotal =14678.544 grad(E)=88.805 E(BOND)=2361.317 E(ANGL)=4314.064 | | E(DIHE)=0.000 E(IMPR)=3086.313 E(VDW )=585.258 E(CDIH)=578.906 | | E(NOE )=3657.959 E(PLAN)=94.726 | ------------------------------------------------------------------------------- NBONDS: found 11356 intra-atom interactions NBONDS: found 11346 intra-atom interactions NBONDS: found 11365 intra-atom interactions NBONDS: found 11327 intra-atom interactions NBONDS: found 11292 intra-atom interactions NBONDS: found 11288 intra-atom interactions NBONDS: found 11296 intra-atom interactions NBONDS: found 11339 intra-atom interactions NBONDS: found 11294 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=20727.877 E(kin)=6076.676 temperature=3011.248 | | Etotal =14651.201 grad(E)=89.720 E(BOND)=2430.003 E(ANGL)=4196.278 | | E(DIHE)=0.000 E(IMPR)=3069.150 E(VDW )=628.129 E(CDIH)=545.012 | | E(NOE )=3711.791 E(PLAN)=70.839 | ------------------------------------------------------------------------------- NBONDS: found 11318 intra-atom interactions NBONDS: found 11367 intra-atom interactions NBONDS: found 11360 intra-atom interactions NBONDS: found 11364 intra-atom interactions NBONDS: found 11388 intra-atom interactions NBONDS: found 11406 intra-atom interactions NBONDS: found 11427 intra-atom interactions NBONDS: found 11445 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=20694.583 E(kin)=6293.563 temperature=3118.725 | | Etotal =14401.020 grad(E)=88.631 E(BOND)=2199.424 E(ANGL)=4322.325 | | E(DIHE)=0.000 E(IMPR)=3042.544 E(VDW )=489.332 E(CDIH)=562.711 | | E(NOE )=3687.982 E(PLAN)=96.702 | ------------------------------------------------------------------------------- NBONDS: found 11404 intra-atom interactions NBONDS: found 11382 intra-atom interactions NBONDS: found 11346 intra-atom interactions NBONDS: found 11352 intra-atom interactions NBONDS: found 11354 intra-atom interactions NBONDS: found 11451 intra-atom interactions NBONDS: found 11504 intra-atom interactions NBONDS: found 11491 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=20609.229 E(kin)=5940.625 temperature=2943.829 | | Etotal =14668.604 grad(E)=92.194 E(BOND)=2519.893 E(ANGL)=4139.144 | | E(DIHE)=0.000 E(IMPR)=3094.525 E(VDW )=556.319 E(CDIH)=527.736 | | E(NOE )=3690.646 E(PLAN)=140.340 | ------------------------------------------------------------------------------- NBONDS: found 11516 intra-atom interactions NBONDS: found 11596 intra-atom interactions NBONDS: found 11608 intra-atom interactions NBONDS: found 11636 intra-atom interactions NBONDS: found 11662 intra-atom interactions NBONDS: found 11723 intra-atom interactions NBONDS: found 11734 intra-atom interactions NBONDS: found 11698 intra-atom interactions NBONDS: found 11687 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=20546.576 E(kin)=6183.092 temperature=3063.982 | | Etotal =14363.485 grad(E)=91.161 E(BOND)=2388.274 E(ANGL)=4202.922 | | E(DIHE)=0.000 E(IMPR)=3237.566 E(VDW )=595.308 E(CDIH)=448.414 | | E(NOE )=3394.348 E(PLAN)=96.653 | ------------------------------------------------------------------------------- NBONDS: found 11687 intra-atom interactions NBONDS: found 11639 intra-atom interactions NBONDS: found 11604 intra-atom interactions NBONDS: found 11635 intra-atom interactions CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> constraints inter (all) (all) weights * 0.2 dihe 0.2 impr 0.2 vdw 0.01 end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> parameter nbonds repel=0.9 end end X-PLOR> dynamics verlet DYNAmics> nstep=$nstep1 time=$high_timestep iasvel=current firstt=$init_t DYNAmics> tcoup=true tbath=$init_t nprint=100 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-2 MAKINB: mode -2 found 728 exclusions and 0 interactions(1-4) NBONDS: found 11646 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=23156.929 E(kin)=6320.636 temperature=3132.140 | | Etotal =16836.293 grad(E)=99.129 E(BOND)=2497.488 E(ANGL)=4172.932 | | E(DIHE)=0.000 E(IMPR)=5776.454 E(VDW )=335.994 E(CDIH)=448.003 | | E(NOE )=3517.186 E(PLAN)=88.237 | ------------------------------------------------------------------------------- NBONDS: found 11668 intra-atom interactions NBONDS: found 11681 intra-atom interactions NBONDS: found 11719 intra-atom interactions NBONDS: found 11775 intra-atom interactions NBONDS: found 11797 intra-atom interactions NBONDS: found 11823 intra-atom interactions NBONDS: found 11861 intra-atom interactions NBONDS: found 11878 intra-atom interactions NBONDS: found 11907 intra-atom interactions NBONDS: found 11939 intra-atom interactions NBONDS: found 11971 intra-atom interactions NBONDS: found 12009 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=19757.674 E(kin)=6964.893 temperature=3451.397 | | Etotal =12792.781 grad(E)=93.141 E(BOND)=1938.168 E(ANGL)=3652.484 | | E(DIHE)=0.000 E(IMPR)=2497.097 E(VDW )=409.996 E(CDIH)=385.489 | | E(NOE )=3775.432 E(PLAN)=134.114 | ------------------------------------------------------------------------------- NBONDS: found 12053 intra-atom interactions NBONDS: found 12080 intra-atom interactions NBONDS: found 12101 intra-atom interactions NBONDS: found 12185 intra-atom interactions NBONDS: found 12280 intra-atom interactions NBONDS: found 12375 intra-atom interactions NBONDS: found 12369 intra-atom interactions NBONDS: found 12407 intra-atom interactions NBONDS: found 12477 intra-atom interactions NBONDS: found 12515 intra-atom interactions NBONDS: found 12560 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=18578.280 E(kin)=6148.754 temperature=3046.966 | | Etotal =12429.526 grad(E)=93.624 E(BOND)=2073.608 E(ANGL)=3283.785 | | E(DIHE)=0.000 E(IMPR)=2217.980 E(VDW )=444.799 E(CDIH)=357.313 | | E(NOE )=3812.781 E(PLAN)=239.260 | ------------------------------------------------------------------------------- NBONDS: found 12537 intra-atom interactions NBONDS: found 12546 intra-atom interactions NBONDS: found 12586 intra-atom interactions NBONDS: found 12572 intra-atom interactions NBONDS: found 12548 intra-atom interactions NBONDS: found 12554 intra-atom interactions NBONDS: found 12543 intra-atom interactions NBONDS: found 12479 intra-atom interactions NBONDS: found 12440 intra-atom interactions NBONDS: found 12444 intra-atom interactions NBONDS: found 12385 intra-atom interactions NBONDS: found 12359 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=17574.914 E(kin)=6147.415 temperature=3046.302 | | Etotal =11427.499 grad(E)=92.550 E(BOND)=2089.454 E(ANGL)=3423.812 | | E(DIHE)=0.000 E(IMPR)=2123.473 E(VDW )=416.323 E(CDIH)=365.415 | | E(NOE )=2852.898 E(PLAN)=156.124 | ------------------------------------------------------------------------------- NBONDS: found 12388 intra-atom interactions NBONDS: found 12327 intra-atom interactions NBONDS: found 12265 intra-atom interactions NBONDS: found 12249 intra-atom interactions NBONDS: found 12243 intra-atom interactions NBONDS: found 12276 intra-atom interactions NBONDS: found 12315 intra-atom interactions NBONDS: found 12316 intra-atom interactions NBONDS: found 12303 intra-atom interactions NBONDS: found 12323 intra-atom interactions NBONDS: found 12343 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=17159.368 E(kin)=6045.741 temperature=2995.918 | | Etotal =11113.628 grad(E)=88.413 E(BOND)=2087.867 E(ANGL)=3209.488 | | E(DIHE)=0.000 E(IMPR)=1661.040 E(VDW )=410.910 E(CDIH)=375.424 | | E(NOE )=3271.451 E(PLAN)=97.448 | ------------------------------------------------------------------------------- NBONDS: found 12373 intra-atom interactions NBONDS: found 12430 intra-atom interactions NBONDS: found 12499 intra-atom interactions NBONDS: found 12545 intra-atom interactions NBONDS: found 12609 intra-atom interactions NBONDS: found 12598 intra-atom interactions NBONDS: found 12615 intra-atom interactions NBONDS: found 12632 intra-atom interactions NBONDS: found 12642 intra-atom interactions NBONDS: found 12637 intra-atom interactions NBONDS: found 12627 intra-atom interactions NBONDS: found 12623 intra-atom interactions NBONDS: found 12649 intra-atom interactions NBONDS: found 12702 intra-atom interactions NBONDS: found 12717 intra-atom interactions NBONDS: found 12723 intra-atom interactions NBONDS: found 12741 intra-atom interactions NBONDS: found 12748 intra-atom interactions NBONDS: found 12745 intra-atom interactions NBONDS: found 12740 intra-atom interactions NBONDS: found 12738 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=23075.387 E(kin)=9057.515 temperature=4488.379 | | Etotal =14017.872 grad(E)=107.392 E(BOND)=3282.769 E(ANGL)=3909.730 | | E(DIHE)=0.000 E(IMPR)=2554.606 E(VDW )=445.426 E(CDIH)=301.892 | | E(NOE )=3414.858 E(PLAN)=108.591 | ------------------------------------------------------------------------------- NBONDS: found 12747 intra-atom interactions NBONDS: found 12774 intra-atom interactions NBONDS: found 12797 intra-atom interactions NBONDS: found 12829 intra-atom interactions NBONDS: found 12867 intra-atom interactions NBONDS: found 12855 intra-atom interactions NBONDS: found 12896 intra-atom interactions NBONDS: found 12895 intra-atom interactions NBONDS: found 12864 intra-atom interactions NBONDS: found 12811 intra-atom interactions NBONDS: found 12765 intra-atom interactions NBONDS: found 12718 intra-atom interactions NBONDS: found 12736 intra-atom interactions NBONDS: found 12762 intra-atom interactions NBONDS: found 12826 intra-atom interactions NBONDS: found 12869 intra-atom interactions NBONDS: found 12875 intra-atom interactions NBONDS: found 12886 intra-atom interactions NBONDS: found 12881 intra-atom interactions NBONDS: found 12872 intra-atom interactions NBONDS: found 12829 intra-atom interactions NBONDS: found 12776 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=18187.426 E(kin)=6602.454 temperature=3271.793 | | Etotal =11584.972 grad(E)=96.764 E(BOND)=2023.359 E(ANGL)=3693.027 | | E(DIHE)=0.000 E(IMPR)=1566.790 E(VDW )=463.286 E(CDIH)=337.216 | | E(NOE )=3390.679 E(PLAN)=110.615 | ------------------------------------------------------------------------------- NBONDS: found 12748 intra-atom interactions NBONDS: found 12769 intra-atom interactions NBONDS: found 12763 intra-atom interactions NBONDS: found 12753 intra-atom interactions NBONDS: found 12754 intra-atom interactions NBONDS: found 12753 intra-atom interactions NBONDS: found 12715 intra-atom interactions NBONDS: found 12677 intra-atom interactions NBONDS: found 12656 intra-atom interactions NBONDS: found 12694 intra-atom interactions NBONDS: found 12709 intra-atom interactions NBONDS: found 12771 intra-atom interactions NBONDS: found 12775 intra-atom interactions NBONDS: found 12789 intra-atom interactions NBONDS: found 12826 intra-atom interactions NBONDS: found 12833 intra-atom interactions NBONDS: found 12839 intra-atom interactions NBONDS: found 12883 intra-atom interactions NBONDS: found 12899 intra-atom interactions NBONDS: found 12933 intra-atom interactions NBONDS: found 12932 intra-atom interactions NBONDS: found 13012 intra-atom interactions NBONDS: found 13013 intra-atom interactions NBONDS: found 13017 intra-atom interactions NBONDS: found 13009 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=19970.329 E(kin)=7201.327 temperature=3568.560 | | Etotal =12769.002 grad(E)=109.568 E(BOND)=2983.338 E(ANGL)=3561.955 | | E(DIHE)=0.000 E(IMPR)=1910.522 E(VDW )=483.565 E(CDIH)=337.385 | | E(NOE )=3370.634 E(PLAN)=121.604 | ------------------------------------------------------------------------------- NBONDS: found 13054 intra-atom interactions NBONDS: found 13049 intra-atom interactions NBONDS: found 13045 intra-atom interactions NBONDS: found 13070 intra-atom interactions NBONDS: found 13074 intra-atom interactions NBONDS: found 13016 intra-atom interactions NBONDS: found 13029 intra-atom interactions NBONDS: found 13020 intra-atom interactions NBONDS: found 13035 intra-atom interactions NBONDS: found 13032 intra-atom interactions NBONDS: found 13023 intra-atom interactions NBONDS: found 13023 intra-atom interactions NBONDS: found 13022 intra-atom interactions CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> constraints inter (all) (all) weights * 0.4 dihe 0.4 impr 0.4 vdw 0.003 end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> parameter nbonds nbxmod=-3 end end X-PLOR> dynamics verlet DYNAmics> nstep=$nstep2 time=$high_timestep iasvel=current firstt=$init_t DYNAmics> tcoup=true tbath=$init_t nprint=100 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 11717 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=32592.804 E(kin)=8151.796 temperature=4039.557 | | Etotal =24441.008 grad(E)=232.872 E(BOND)=6574.442 E(ANGL)=6686.111 | | E(DIHE)=0.000 E(IMPR)=7279.862 E(VDW )=88.561 E(CDIH)=406.725 | | E(NOE )=3296.585 E(PLAN)=108.722 | ------------------------------------------------------------------------------- NBONDS: found 11705 intra-atom interactions NBONDS: found 11695 intra-atom interactions NBONDS: found 11711 intra-atom interactions NBONDS: found 11734 intra-atom interactions NBONDS: found 11718 intra-atom interactions NBONDS: found 11744 intra-atom interactions NBONDS: found 11752 intra-atom interactions NBONDS: found 11735 intra-atom interactions NBONDS: found 11756 intra-atom interactions NBONDS: found 11767 intra-atom interactions NBONDS: found 11774 intra-atom interactions NBONDS: found 11777 intra-atom interactions NBONDS: found 11783 intra-atom interactions NBONDS: found 11781 intra-atom interactions NBONDS: found 11796 intra-atom interactions NBONDS: found 11759 intra-atom interactions NBONDS: found 11766 intra-atom interactions NBONDS: found 11773 intra-atom interactions NBONDS: found 11772 intra-atom interactions NBONDS: found 11787 intra-atom interactions NBONDS: found 11788 intra-atom interactions NBONDS: found 11797 intra-atom interactions NBONDS: found 11837 intra-atom interactions NBONDS: found 11859 intra-atom interactions NBONDS: found 11878 intra-atom interactions NBONDS: found 11873 intra-atom interactions NBONDS: found 11874 intra-atom interactions NBONDS: found 11871 intra-atom interactions NBONDS: found 11868 intra-atom interactions NBONDS: found 11846 intra-atom interactions NBONDS: found 11813 intra-atom interactions NBONDS: found 11801 intra-atom interactions NBONDS: found 11753 intra-atom interactions NBONDS: found 11735 intra-atom interactions NBONDS: found 11747 intra-atom interactions NBONDS: found 11737 intra-atom interactions NBONDS: found 11744 intra-atom interactions NBONDS: found 11769 intra-atom interactions NBONDS: found 11808 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=29036.315 E(kin)=10530.309 temperature=5218.210 | | Etotal =18506.006 grad(E)=174.692 E(BOND)=4222.246 E(ANGL)=4277.235 | | E(DIHE)=0.000 E(IMPR)=3235.643 E(VDW )=85.394 E(CDIH)=426.752 | | E(NOE )=6081.948 E(PLAN)=176.788 | ------------------------------------------------------------------------------- NBONDS: found 11845 intra-atom interactions NBONDS: found 11876 intra-atom interactions NBONDS: found 11930 intra-atom interactions NBONDS: found 11945 intra-atom interactions NBONDS: found 11958 intra-atom interactions NBONDS: found 11957 intra-atom interactions NBONDS: found 11987 intra-atom interactions NBONDS: found 12015 intra-atom interactions NBONDS: found 12014 intra-atom interactions NBONDS: found 12033 intra-atom interactions NBONDS: found 12025 intra-atom interactions NBONDS: found 12027 intra-atom interactions NBONDS: found 12011 intra-atom interactions NBONDS: found 12030 intra-atom interactions NBONDS: found 12006 intra-atom interactions NBONDS: found 12020 intra-atom interactions NBONDS: found 12036 intra-atom interactions NBONDS: found 12046 intra-atom interactions NBONDS: found 12048 intra-atom interactions NBONDS: found 12046 intra-atom interactions NBONDS: found 12066 intra-atom interactions NBONDS: found 12090 intra-atom interactions NBONDS: found 12091 intra-atom interactions NBONDS: found 12109 intra-atom interactions NBONDS: found 12107 intra-atom interactions NBONDS: found 12136 intra-atom interactions NBONDS: found 12141 intra-atom interactions NBONDS: found 12111 intra-atom interactions NBONDS: found 12066 intra-atom interactions NBONDS: found 12059 intra-atom interactions NBONDS: found 12007 intra-atom interactions NBONDS: found 11972 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=25129.337 E(kin)=8907.944 temperature=4414.260 | | Etotal =16221.393 grad(E)=204.436 E(BOND)=2730.171 E(ANGL)=5242.652 | | E(DIHE)=0.000 E(IMPR)=3086.184 E(VDW )=98.530 E(CDIH)=415.200 | | E(NOE )=4537.344 E(PLAN)=111.311 | ------------------------------------------------------------------------------- NBONDS: found 11942 intra-atom interactions NBONDS: found 11921 intra-atom interactions NBONDS: found 11880 intra-atom interactions NBONDS: found 11827 intra-atom interactions NBONDS: found 11820 intra-atom interactions NBONDS: found 11801 intra-atom interactions NBONDS: found 11830 intra-atom interactions NBONDS: found 11803 intra-atom interactions NBONDS: found 11828 intra-atom interactions NBONDS: found 11811 intra-atom interactions NBONDS: found 11866 intra-atom interactions NBONDS: found 11851 intra-atom interactions NBONDS: found 11862 intra-atom interactions NBONDS: found 11857 intra-atom interactions NBONDS: found 11839 intra-atom interactions NBONDS: found 11794 intra-atom interactions NBONDS: found 11809 intra-atom interactions NBONDS: found 11816 intra-atom interactions NBONDS: found 11830 intra-atom interactions NBONDS: found 11835 intra-atom interactions NBONDS: found 11830 intra-atom interactions NBONDS: found 11825 intra-atom interactions NBONDS: found 11839 intra-atom interactions NBONDS: found 11830 intra-atom interactions NBONDS: found 11804 intra-atom interactions NBONDS: found 11780 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=20028.270 E(kin)=7226.122 temperature=3580.847 | | Etotal =12802.148 grad(E)=147.178 E(BOND)=2495.858 E(ANGL)=2997.689 | | E(DIHE)=0.000 E(IMPR)=2266.232 E(VDW )=91.289 E(CDIH)=423.395 | | E(NOE )=4399.988 E(PLAN)=127.698 | ------------------------------------------------------------------------------- NBONDS: found 11782 intra-atom interactions NBONDS: found 11836 intra-atom interactions NBONDS: found 11875 intra-atom interactions NBONDS: found 11900 intra-atom interactions NBONDS: found 11933 intra-atom interactions NBONDS: found 11969 intra-atom interactions NBONDS: found 11980 intra-atom interactions NBONDS: found 11953 intra-atom interactions NBONDS: found 11949 intra-atom interactions NBONDS: found 11951 intra-atom interactions NBONDS: found 11939 intra-atom interactions NBONDS: found 11954 intra-atom interactions NBONDS: found 11923 intra-atom interactions NBONDS: found 11907 intra-atom interactions NBONDS: found 11906 intra-atom interactions NBONDS: found 11902 intra-atom interactions NBONDS: found 11946 intra-atom interactions NBONDS: found 11997 intra-atom interactions NBONDS: found 12044 intra-atom interactions NBONDS: found 12120 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=18835.146 E(kin)=6364.643 temperature=3153.948 | | Etotal =12470.503 grad(E)=151.510 E(BOND)=2239.391 E(ANGL)=3537.347 | | E(DIHE)=0.000 E(IMPR)=1794.033 E(VDW )=98.321 E(CDIH)=450.409 | | E(NOE )=4217.431 E(PLAN)=133.570 | ------------------------------------------------------------------------------- NBONDS: found 12150 intra-atom interactions NBONDS: found 12147 intra-atom interactions NBONDS: found 12121 intra-atom interactions NBONDS: found 12124 intra-atom interactions NBONDS: found 12096 intra-atom interactions NBONDS: found 12092 intra-atom interactions NBONDS: found 12092 intra-atom interactions NBONDS: found 12062 intra-atom interactions NBONDS: found 12089 intra-atom interactions NBONDS: found 12095 intra-atom interactions NBONDS: found 12118 intra-atom interactions NBONDS: found 12124 intra-atom interactions NBONDS: found 12082 intra-atom interactions NBONDS: found 12061 intra-atom interactions NBONDS: found 11997 intra-atom interactions NBONDS: found 11989 intra-atom interactions NBONDS: found 12002 intra-atom interactions NBONDS: found 12033 intra-atom interactions NBONDS: found 12076 intra-atom interactions NBONDS: found 12107 intra-atom interactions NBONDS: found 12088 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=18202.507 E(kin)=6819.840 temperature=3379.517 | | Etotal =11382.667 grad(E)=128.401 E(BOND)=1926.553 E(ANGL)=3174.836 | | E(DIHE)=0.000 E(IMPR)=2093.852 E(VDW )=98.836 E(CDIH)=564.041 | | E(NOE )=3382.668 E(PLAN)=141.881 | ------------------------------------------------------------------------------- NBONDS: found 12077 intra-atom interactions NBONDS: found 12076 intra-atom interactions NBONDS: found 12086 intra-atom interactions NBONDS: found 12084 intra-atom interactions NBONDS: found 12059 intra-atom interactions NBONDS: found 12022 intra-atom interactions NBONDS: found 12001 intra-atom interactions NBONDS: found 12029 intra-atom interactions NBONDS: found 12081 intra-atom interactions NBONDS: found 12137 intra-atom interactions NBONDS: found 12189 intra-atom interactions NBONDS: found 12200 intra-atom interactions NBONDS: found 12241 intra-atom interactions NBONDS: found 12263 intra-atom interactions NBONDS: found 12278 intra-atom interactions NBONDS: found 12292 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=16949.514 E(kin)=6121.454 temperature=3033.438 | | Etotal =10828.059 grad(E)=128.630 E(BOND)=2247.586 E(ANGL)=2985.114 | | E(DIHE)=0.000 E(IMPR)=1034.800 E(VDW )=100.739 E(CDIH)=487.651 | | E(NOE )=3786.627 E(PLAN)=185.543 | ------------------------------------------------------------------------------- NBONDS: found 12315 intra-atom interactions NBONDS: found 12269 intra-atom interactions NBONDS: found 12222 intra-atom interactions NBONDS: found 12230 intra-atom interactions NBONDS: found 12224 intra-atom interactions NBONDS: found 12194 intra-atom interactions NBONDS: found 12182 intra-atom interactions NBONDS: found 12161 intra-atom interactions NBONDS: found 12124 intra-atom interactions NBONDS: found 12106 intra-atom interactions NBONDS: found 12089 intra-atom interactions NBONDS: found 12026 intra-atom interactions NBONDS: found 11922 intra-atom interactions NBONDS: found 11866 intra-atom interactions NBONDS: found 11780 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=15814.213 E(kin)=6414.110 temperature=3178.461 | | Etotal =9400.103 grad(E)=120.876 E(BOND)=2021.990 E(ANGL)=2627.256 | | E(DIHE)=0.000 E(IMPR)=855.700 E(VDW )=90.838 E(CDIH)=185.460 | | E(NOE )=3412.272 E(PLAN)=206.588 | ------------------------------------------------------------------------------- NBONDS: found 11697 intra-atom interactions NBONDS: found 11639 intra-atom interactions NBONDS: found 11593 intra-atom interactions NBONDS: found 11552 intra-atom interactions NBONDS: found 11522 intra-atom interactions NBONDS: found 11522 intra-atom interactions NBONDS: found 11499 intra-atom interactions NBONDS: found 11473 intra-atom interactions NBONDS: found 11487 intra-atom interactions NBONDS: found 11486 intra-atom interactions NBONDS: found 11496 intra-atom interactions NBONDS: found 11478 intra-atom interactions NBONDS: found 11429 intra-atom interactions NBONDS: found 11431 intra-atom interactions NBONDS: found 11450 intra-atom interactions NBONDS: found 11489 intra-atom interactions --------------- step= 800 at 1.60000 ps -------------------------------- | E(kin)+E(total)=15384.291 E(kin)=6395.187 temperature=3169.084 | | Etotal =8989.104 grad(E)=104.854 E(BOND)=1541.248 E(ANGL)=2661.951 | | E(DIHE)=0.000 E(IMPR)=845.338 E(VDW )=86.463 E(CDIH)=176.689 | | E(NOE )=3498.444 E(PLAN)=178.970 | ------------------------------------------------------------------------------- NBONDS: found 11477 intra-atom interactions NBONDS: found 11500 intra-atom interactions NBONDS: found 11560 intra-atom interactions NBONDS: found 11584 intra-atom interactions NBONDS: found 11620 intra-atom interactions NBONDS: found 11602 intra-atom interactions NBONDS: found 11667 intra-atom interactions NBONDS: found 11729 intra-atom interactions NBONDS: found 11754 intra-atom interactions NBONDS: found 11745 intra-atom interactions NBONDS: found 11766 intra-atom interactions NBONDS: found 11842 intra-atom interactions NBONDS: found 11906 intra-atom interactions --------------- step= 900 at 1.80000 ps -------------------------------- | E(kin)+E(total)=15456.600 E(kin)=6346.318 temperature=3144.867 | | Etotal =9110.282 grad(E)=116.630 E(BOND)=1606.789 E(ANGL)=2730.810 | | E(DIHE)=0.000 E(IMPR)=887.159 E(VDW )=91.320 E(CDIH)=150.369 | | E(NOE )=3370.035 E(PLAN)=273.800 | ------------------------------------------------------------------------------- NBONDS: found 11930 intra-atom interactions NBONDS: found 11967 intra-atom interactions NBONDS: found 12000 intra-atom interactions NBONDS: found 12054 intra-atom interactions NBONDS: found 12140 intra-atom interactions NBONDS: found 12164 intra-atom interactions NBONDS: found 12183 intra-atom interactions NBONDS: found 12159 intra-atom interactions NBONDS: found 12111 intra-atom interactions NBONDS: found 12075 intra-atom interactions NBONDS: found 12078 intra-atom interactions NBONDS: found 12091 intra-atom interactions NBONDS: found 12097 intra-atom interactions --------------- step= 1000 at 2.00000 ps -------------------------------- | E(kin)+E(total)=14929.424 E(kin)=5743.739 temperature=2846.264 | | Etotal =9185.686 grad(E)=131.742 E(BOND)=1725.709 E(ANGL)=2811.456 | | E(DIHE)=0.000 E(IMPR)=972.610 E(VDW )=95.674 E(CDIH)=155.945 | | E(NOE )=3116.768 E(PLAN)=307.524 | ------------------------------------------------------------------------------- NBONDS: found 12171 intra-atom interactions NBONDS: found 12158 intra-atom interactions NBONDS: found 12089 intra-atom interactions NBONDS: found 12047 intra-atom interactions NBONDS: found 12011 intra-atom interactions NBONDS: found 12075 intra-atom interactions NBONDS: found 12109 intra-atom interactions NBONDS: found 12212 intra-atom interactions NBONDS: found 12264 intra-atom interactions NBONDS: found 12303 intra-atom interactions NBONDS: found 12320 intra-atom interactions NBONDS: found 12324 intra-atom interactions --------------- step= 1100 at 2.20000 ps -------------------------------- | E(kin)+E(total)=14425.558 E(kin)=6037.978 temperature=2992.071 | | Etotal =8387.581 grad(E)=132.691 E(BOND)=1740.360 E(ANGL)=2644.390 | | E(DIHE)=0.000 E(IMPR)=770.585 E(VDW )=97.827 E(CDIH)=161.798 | | E(NOE )=2683.184 E(PLAN)=289.437 | ------------------------------------------------------------------------------- NBONDS: found 12263 intra-atom interactions NBONDS: found 12242 intra-atom interactions NBONDS: found 12235 intra-atom interactions NBONDS: found 12183 intra-atom interactions NBONDS: found 12127 intra-atom interactions NBONDS: found 12078 intra-atom interactions NBONDS: found 12026 intra-atom interactions NBONDS: found 11957 intra-atom interactions NBONDS: found 11849 intra-atom interactions NBONDS: found 11766 intra-atom interactions NBONDS: found 11720 intra-atom interactions NBONDS: found 11736 intra-atom interactions --------------- step= 1200 at 2.40000 ps -------------------------------- | E(kin)+E(total)=14224.049 E(kin)=6023.094 temperature=2984.696 | | Etotal =8200.955 grad(E)=117.129 E(BOND)=1707.762 E(ANGL)=2477.210 | | E(DIHE)=0.000 E(IMPR)=952.852 E(VDW )=82.308 E(CDIH)=183.110 | | E(NOE )=2582.419 E(PLAN)=215.295 | ------------------------------------------------------------------------------- NBONDS: found 11779 intra-atom interactions NBONDS: found 11810 intra-atom interactions NBONDS: found 11820 intra-atom interactions NBONDS: found 11903 intra-atom interactions NBONDS: found 11901 intra-atom interactions NBONDS: found 11900 intra-atom interactions NBONDS: found 11887 intra-atom interactions NBONDS: found 11932 intra-atom interactions NBONDS: found 11987 intra-atom interactions NBONDS: found 12015 intra-atom interactions NBONDS: found 12068 intra-atom interactions --------------- step= 1300 at 2.60000 ps -------------------------------- | E(kin)+E(total)=14205.612 E(kin)=5898.132 temperature=2922.772 | | Etotal =8307.480 grad(E)=115.554 E(BOND)=2041.044 E(ANGL)=2358.950 | | E(DIHE)=0.000 E(IMPR)=688.742 E(VDW )=95.793 E(CDIH)=171.727 | | E(NOE )=2747.075 E(PLAN)=204.148 | ------------------------------------------------------------------------------- NBONDS: found 12104 intra-atom interactions NBONDS: found 12126 intra-atom interactions NBONDS: found 12183 intra-atom interactions NBONDS: found 12220 intra-atom interactions NBONDS: found 12250 intra-atom interactions NBONDS: found 12245 intra-atom interactions NBONDS: found 12215 intra-atom interactions NBONDS: found 12166 intra-atom interactions NBONDS: found 12169 intra-atom interactions NBONDS: found 12205 intra-atom interactions NBONDS: found 12221 intra-atom interactions --------------- step= 1400 at 2.80000 ps -------------------------------- | E(kin)+E(total)=14528.054 E(kin)=5975.507 temperature=2961.115 | | Etotal =8552.547 grad(E)=129.066 E(BOND)=1926.491 E(ANGL)=2767.844 | | E(DIHE)=0.000 E(IMPR)=963.687 E(VDW )=96.240 E(CDIH)=154.544 | | E(NOE )=2465.855 E(PLAN)=177.887 | ------------------------------------------------------------------------------- NBONDS: found 12218 intra-atom interactions NBONDS: found 12194 intra-atom interactions NBONDS: found 12102 intra-atom interactions NBONDS: found 12075 intra-atom interactions NBONDS: found 12066 intra-atom interactions NBONDS: found 12103 intra-atom interactions NBONDS: found 12182 intra-atom interactions NBONDS: found 12208 intra-atom interactions NBONDS: found 12314 intra-atom interactions NBONDS: found 12357 intra-atom interactions NBONDS: found 12361 intra-atom interactions --------------- step= 1500 at 3.00000 ps -------------------------------- | E(kin)+E(total)=14238.395 E(kin)=6235.477 temperature=3089.941 | | Etotal =8002.918 grad(E)=125.116 E(BOND)=1757.466 E(ANGL)=2554.744 | | E(DIHE)=0.000 E(IMPR)=985.797 E(VDW )=97.258 E(CDIH)=196.485 | | E(NOE )=2308.845 E(PLAN)=102.324 | ------------------------------------------------------------------------------- NBONDS: found 12415 intra-atom interactions NBONDS: found 12410 intra-atom interactions NBONDS: found 12468 intra-atom interactions NBONDS: found 12537 intra-atom interactions NBONDS: found 12577 intra-atom interactions NBONDS: found 12629 intra-atom interactions NBONDS: found 12690 intra-atom interactions NBONDS: found 12632 intra-atom interactions NBONDS: found 12645 intra-atom interactions NBONDS: found 12707 intra-atom interactions NBONDS: found 12751 intra-atom interactions --------------- step= 1600 at 3.20000 ps -------------------------------- | E(kin)+E(total)=13971.235 E(kin)=6218.760 temperature=3081.657 | | Etotal =7752.475 grad(E)=116.065 E(BOND)=1529.223 E(ANGL)=2616.146 | | E(DIHE)=0.000 E(IMPR)=889.115 E(VDW )=104.569 E(CDIH)=179.151 | | E(NOE )=2257.419 E(PLAN)=176.854 | ------------------------------------------------------------------------------- NBONDS: found 12786 intra-atom interactions NBONDS: found 12763 intra-atom interactions NBONDS: found 12798 intra-atom interactions NBONDS: found 12814 intra-atom interactions NBONDS: found 12845 intra-atom interactions NBONDS: found 12822 intra-atom interactions NBONDS: found 12841 intra-atom interactions NBONDS: found 12836 intra-atom interactions NBONDS: found 12834 intra-atom interactions NBONDS: found 12820 intra-atom interactions NBONDS: found 12794 intra-atom interactions --------------- step= 1700 at 3.40000 ps -------------------------------- | E(kin)+E(total)=14315.641 E(kin)=5941.919 temperature=2944.470 | | Etotal =8373.722 grad(E)=119.778 E(BOND)=1855.492 E(ANGL)=2593.420 | | E(DIHE)=0.000 E(IMPR)=897.064 E(VDW )=105.303 E(CDIH)=230.397 | | E(NOE )=2525.277 E(PLAN)=166.769 | ------------------------------------------------------------------------------- NBONDS: found 12755 intra-atom interactions NBONDS: found 12752 intra-atom interactions NBONDS: found 12668 intra-atom interactions NBONDS: found 12673 intra-atom interactions NBONDS: found 12656 intra-atom interactions NBONDS: found 12665 intra-atom interactions NBONDS: found 12665 intra-atom interactions NBONDS: found 12639 intra-atom interactions NBONDS: found 12668 intra-atom interactions NBONDS: found 12560 intra-atom interactions --------------- step= 1800 at 3.60000 ps -------------------------------- | E(kin)+E(total)=14291.071 E(kin)=5875.518 temperature=2911.566 | | Etotal =8415.553 grad(E)=129.640 E(BOND)=1874.367 E(ANGL)=2593.466 | | E(DIHE)=0.000 E(IMPR)=949.300 E(VDW )=99.971 E(CDIH)=225.658 | | E(NOE )=2503.100 E(PLAN)=169.691 | ------------------------------------------------------------------------------- NBONDS: found 12548 intra-atom interactions NBONDS: found 12536 intra-atom interactions NBONDS: found 12529 intra-atom interactions NBONDS: found 12561 intra-atom interactions NBONDS: found 12634 intra-atom interactions NBONDS: found 12692 intra-atom interactions NBONDS: found 12680 intra-atom interactions NBONDS: found 12631 intra-atom interactions NBONDS: found 12555 intra-atom interactions NBONDS: found 12516 intra-atom interactions --------------- step= 1900 at 3.80000 ps -------------------------------- | E(kin)+E(total)=14197.813 E(kin)=6225.930 temperature=3085.210 | | Etotal =7971.883 grad(E)=125.042 E(BOND)=1860.823 E(ANGL)=2534.808 | | E(DIHE)=0.000 E(IMPR)=800.754 E(VDW )=99.887 E(CDIH)=226.504 | | E(NOE )=2267.690 E(PLAN)=181.418 | ------------------------------------------------------------------------------- NBONDS: found 12514 intra-atom interactions NBONDS: found 12509 intra-atom interactions NBONDS: found 12515 intra-atom interactions NBONDS: found 12536 intra-atom interactions NBONDS: found 12526 intra-atom interactions NBONDS: found 12531 intra-atom interactions NBONDS: found 12545 intra-atom interactions NBONDS: found 12535 intra-atom interactions NBONDS: found 12502 intra-atom interactions NBONDS: found 12519 intra-atom interactions --------------- step= 2000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=13881.966 E(kin)=6175.401 temperature=3060.171 | | Etotal =7706.564 grad(E)=118.189 E(BOND)=1949.479 E(ANGL)=2174.173 | | E(DIHE)=0.000 E(IMPR)=778.577 E(VDW )=99.685 E(CDIH)=158.014 | | E(NOE )=2365.786 E(PLAN)=180.852 | ------------------------------------------------------------------------------- NBONDS: found 12534 intra-atom interactions NBONDS: found 12540 intra-atom interactions NBONDS: found 12509 intra-atom interactions NBONDS: found 12536 intra-atom interactions NBONDS: found 12543 intra-atom interactions NBONDS: found 12555 intra-atom interactions NBONDS: found 12586 intra-atom interactions NBONDS: found 12571 intra-atom interactions NBONDS: found 12529 intra-atom interactions NBONDS: found 12548 intra-atom interactions --------------- step= 2100 at 4.20000 ps -------------------------------- | E(kin)+E(total)=14152.143 E(kin)=6018.812 temperature=2982.574 | | Etotal =8133.332 grad(E)=124.124 E(BOND)=1835.167 E(ANGL)=2361.977 | | E(DIHE)=0.000 E(IMPR)=962.328 E(VDW )=94.462 E(CDIH)=221.915 | | E(NOE )=2495.617 E(PLAN)=161.866 | ------------------------------------------------------------------------------- NBONDS: found 12547 intra-atom interactions NBONDS: found 12572 intra-atom interactions NBONDS: found 12651 intra-atom interactions NBONDS: found 12657 intra-atom interactions NBONDS: found 12674 intra-atom interactions NBONDS: found 12748 intra-atom interactions NBONDS: found 12782 intra-atom interactions NBONDS: found 12873 intra-atom interactions NBONDS: found 12889 intra-atom interactions NBONDS: found 12881 intra-atom interactions --------------- step= 2200 at 4.40000 ps -------------------------------- | E(kin)+E(total)=13994.058 E(kin)=5921.772 temperature=2934.487 | | Etotal =8072.285 grad(E)=124.226 E(BOND)=1806.699 E(ANGL)=2589.164 | | E(DIHE)=0.000 E(IMPR)=872.643 E(VDW )=107.362 E(CDIH)=163.919 | | E(NOE )=2346.830 E(PLAN)=185.669 | ------------------------------------------------------------------------------- NBONDS: found 12850 intra-atom interactions NBONDS: found 12844 intra-atom interactions NBONDS: found 12899 intra-atom interactions NBONDS: found 12970 intra-atom interactions NBONDS: found 13043 intra-atom interactions NBONDS: found 13123 intra-atom interactions NBONDS: found 13165 intra-atom interactions NBONDS: found 13205 intra-atom interactions NBONDS: found 13241 intra-atom interactions --------------- step= 2300 at 4.60000 ps -------------------------------- | E(kin)+E(total)=14142.438 E(kin)=6178.555 temperature=3061.733 | | Etotal =7963.883 grad(E)=119.482 E(BOND)=1785.572 E(ANGL)=2516.843 | | E(DIHE)=0.000 E(IMPR)=886.567 E(VDW )=115.002 E(CDIH)=150.905 | | E(NOE )=2270.730 E(PLAN)=238.264 | ------------------------------------------------------------------------------- NBONDS: found 13266 intra-atom interactions NBONDS: found 13328 intra-atom interactions NBONDS: found 13352 intra-atom interactions NBONDS: found 13353 intra-atom interactions NBONDS: found 13398 intra-atom interactions NBONDS: found 13423 intra-atom interactions NBONDS: found 13526 intra-atom interactions NBONDS: found 13593 intra-atom interactions NBONDS: found 13620 intra-atom interactions NBONDS: found 13631 intra-atom interactions --------------- step= 2400 at 4.80000 ps -------------------------------- | E(kin)+E(total)=14102.451 E(kin)=6214.411 temperature=3079.501 | | Etotal =7888.041 grad(E)=118.455 E(BOND)=1607.430 E(ANGL)=2551.160 | | E(DIHE)=0.000 E(IMPR)=882.783 E(VDW )=117.494 E(CDIH)=159.220 | | E(NOE )=2397.702 E(PLAN)=172.252 | ------------------------------------------------------------------------------- NBONDS: found 13723 intra-atom interactions NBONDS: found 13756 intra-atom interactions NBONDS: found 13812 intra-atom interactions NBONDS: found 13811 intra-atom interactions NBONDS: found 13794 intra-atom interactions NBONDS: found 13800 intra-atom interactions NBONDS: found 13795 intra-atom interactions NBONDS: found 13827 intra-atom interactions NBONDS: found 13852 intra-atom interactions --------------- step= 2500 at 5.00000 ps -------------------------------- | E(kin)+E(total)=14703.992 E(kin)=6446.391 temperature=3194.458 | | Etotal =8257.601 grad(E)=136.844 E(BOND)=1920.147 E(ANGL)=2685.620 | | E(DIHE)=0.000 E(IMPR)=974.702 E(VDW )=121.804 E(CDIH)=164.006 | | E(NOE )=2180.723 E(PLAN)=210.597 | ------------------------------------------------------------------------------- NBONDS: found 13853 intra-atom interactions NBONDS: found 13883 intra-atom interactions NBONDS: found 13896 intra-atom interactions NBONDS: found 13849 intra-atom interactions NBONDS: found 13809 intra-atom interactions NBONDS: found 13758 intra-atom interactions NBONDS: found 13776 intra-atom interactions NBONDS: found 13779 intra-atom interactions NBONDS: found 13786 intra-atom interactions NBONDS: found 13796 intra-atom interactions NBONDS: found 13780 intra-atom interactions --------------- step= 2600 at 5.20000 ps -------------------------------- | E(kin)+E(total)=14232.635 E(kin)=6301.390 temperature=3122.603 | | Etotal =7931.245 grad(E)=120.145 E(BOND)=1572.116 E(ANGL)=2336.702 | | E(DIHE)=0.000 E(IMPR)=1121.612 E(VDW )=121.967 E(CDIH)=216.470 | | E(NOE )=2421.282 E(PLAN)=141.097 | ------------------------------------------------------------------------------- NBONDS: found 13821 intra-atom interactions NBONDS: found 13794 intra-atom interactions NBONDS: found 13807 intra-atom interactions NBONDS: found 13774 intra-atom interactions NBONDS: found 13797 intra-atom interactions NBONDS: found 13778 intra-atom interactions NBONDS: found 13742 intra-atom interactions NBONDS: found 13809 intra-atom interactions NBONDS: found 13862 intra-atom interactions NBONDS: found 13907 intra-atom interactions --------------- step= 2700 at 5.40000 ps -------------------------------- | E(kin)+E(total)=14147.043 E(kin)=5945.829 temperature=2946.408 | | Etotal =8201.214 grad(E)=131.089 E(BOND)=1820.141 E(ANGL)=2516.159 | | E(DIHE)=0.000 E(IMPR)=953.496 E(VDW )=122.289 E(CDIH)=189.287 | | E(NOE )=2380.764 E(PLAN)=219.078 | ------------------------------------------------------------------------------- NBONDS: found 13950 intra-atom interactions NBONDS: found 13955 intra-atom interactions NBONDS: found 13985 intra-atom interactions NBONDS: found 14047 intra-atom interactions NBONDS: found 14098 intra-atom interactions NBONDS: found 14155 intra-atom interactions NBONDS: found 14189 intra-atom interactions NBONDS: found 14198 intra-atom interactions NBONDS: found 14224 intra-atom interactions --------------- step= 2800 at 5.60000 ps -------------------------------- | E(kin)+E(total)=14106.513 E(kin)=5766.479 temperature=2857.532 | | Etotal =8340.034 grad(E)=134.756 E(BOND)=1970.026 E(ANGL)=2802.122 | | E(DIHE)=0.000 E(IMPR)=882.984 E(VDW )=119.326 E(CDIH)=156.083 | | E(NOE )=2243.329 E(PLAN)=166.165 | ------------------------------------------------------------------------------- NBONDS: found 14202 intra-atom interactions NBONDS: found 14193 intra-atom interactions NBONDS: found 14171 intra-atom interactions NBONDS: found 14189 intra-atom interactions NBONDS: found 14192 intra-atom interactions NBONDS: found 14165 intra-atom interactions NBONDS: found 14189 intra-atom interactions NBONDS: found 14149 intra-atom interactions NBONDS: found 14139 intra-atom interactions --------------- step= 2900 at 5.80000 ps -------------------------------- | E(kin)+E(total)=14136.786 E(kin)=6127.652 temperature=3036.509 | | Etotal =8009.134 grad(E)=127.289 E(BOND)=1934.153 E(ANGL)=2352.466 | | E(DIHE)=0.000 E(IMPR)=967.702 E(VDW )=115.773 E(CDIH)=122.712 | | E(NOE )=2337.609 E(PLAN)=178.719 | ------------------------------------------------------------------------------- NBONDS: found 14135 intra-atom interactions NBONDS: found 14247 intra-atom interactions NBONDS: found 14293 intra-atom interactions NBONDS: found 14318 intra-atom interactions NBONDS: found 14358 intra-atom interactions NBONDS: found 14418 intra-atom interactions NBONDS: found 14433 intra-atom interactions NBONDS: found 14428 intra-atom interactions NBONDS: found 14469 intra-atom interactions NBONDS: found 14583 intra-atom interactions NBONDS: found 14596 intra-atom interactions NBONDS: found 14632 intra-atom interactions --------------- step= 3000 at 6.00000 ps -------------------------------- | E(kin)+E(total)=14286.377 E(kin)=5920.356 temperature=2933.785 | | Etotal =8366.021 grad(E)=136.219 E(BOND)=1855.714 E(ANGL)=2693.257 | | E(DIHE)=0.000 E(IMPR)=993.720 E(VDW )=122.332 E(CDIH)=198.034 | | E(NOE )=2298.409 E(PLAN)=204.555 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> constraints inter (all) (all) weights * 1 dihe 1 impr 1 vdw 0.003 end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep1 time=$high_timestep iasvel=current firstt=$init_t DYNAmics> tcoup=true tbath=$init_t nprint=100 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 14634 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=22600.415 E(kin)=5920.356 temperature=2933.785 | | Etotal =16680.058 grad(E)=332.914 E(BOND)=4639.285 E(ANGL)=6733.143 | | E(DIHE)=0.000 E(IMPR)=2484.301 E(VDW )=122.332 E(CDIH)=198.034 | | E(NOE )=2298.409 E(PLAN)=204.555 | ------------------------------------------------------------------------------- NBONDS: found 14671 intra-atom interactions NBONDS: found 14676 intra-atom interactions NBONDS: found 14688 intra-atom interactions NBONDS: found 14724 intra-atom interactions NBONDS: found 14740 intra-atom interactions NBONDS: found 14700 intra-atom interactions NBONDS: found 14701 intra-atom interactions NBONDS: found 14670 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=16212.132 E(kin)=6893.387 temperature=3415.963 | | Etotal =9318.745 grad(E)=217.371 E(BOND)=2254.255 E(ANGL)=2940.112 | | E(DIHE)=0.000 E(IMPR)=1137.380 E(VDW )=124.801 E(CDIH)=147.011 | | E(NOE )=2494.947 E(PLAN)=220.240 | ------------------------------------------------------------------------------- NBONDS: found 14566 intra-atom interactions NBONDS: found 14514 intra-atom interactions NBONDS: found 14509 intra-atom interactions NBONDS: found 14523 intra-atom interactions NBONDS: found 14497 intra-atom interactions NBONDS: found 14500 intra-atom interactions NBONDS: found 14491 intra-atom interactions NBONDS: found 14499 intra-atom interactions NBONDS: found 14511 intra-atom interactions NBONDS: found 14551 intra-atom interactions NBONDS: found 14590 intra-atom interactions NBONDS: found 14598 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=15984.871 E(kin)=6272.724 temperature=3108.398 | | Etotal =9712.146 grad(E)=226.399 E(BOND)=2919.381 E(ANGL)=2753.368 | | E(DIHE)=0.000 E(IMPR)=1128.955 E(VDW )=124.704 E(CDIH)=123.420 | | E(NOE )=2425.112 E(PLAN)=237.206 | ------------------------------------------------------------------------------- NBONDS: found 14592 intra-atom interactions NBONDS: found 14577 intra-atom interactions NBONDS: found 14540 intra-atom interactions NBONDS: found 14570 intra-atom interactions NBONDS: found 14579 intra-atom interactions NBONDS: found 14554 intra-atom interactions NBONDS: found 14595 intra-atom interactions NBONDS: found 14661 intra-atom interactions NBONDS: found 14632 intra-atom interactions NBONDS: found 14628 intra-atom interactions NBONDS: found 14610 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=15302.097 E(kin)=6758.269 temperature=3349.006 | | Etotal =8543.828 grad(E)=190.417 E(BOND)=1898.392 E(ANGL)=2773.408 | | E(DIHE)=0.000 E(IMPR)=1044.266 E(VDW )=123.574 E(CDIH)=157.521 | | E(NOE )=2368.033 E(PLAN)=178.635 | ------------------------------------------------------------------------------- NBONDS: found 14558 intra-atom interactions NBONDS: found 14548 intra-atom interactions NBONDS: found 14526 intra-atom interactions NBONDS: found 14533 intra-atom interactions NBONDS: found 14572 intra-atom interactions NBONDS: found 14658 intra-atom interactions NBONDS: found 14705 intra-atom interactions NBONDS: found 14714 intra-atom interactions NBONDS: found 14722 intra-atom interactions NBONDS: found 14755 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=15422.282 E(kin)=6484.700 temperature=3213.441 | | Etotal =8937.582 grad(E)=215.141 E(BOND)=2003.697 E(ANGL)=2819.030 | | E(DIHE)=0.000 E(IMPR)=1223.002 E(VDW )=124.312 E(CDIH)=144.555 | | E(NOE )=2418.103 E(PLAN)=204.883 | ------------------------------------------------------------------------------- NBONDS: found 14792 intra-atom interactions NBONDS: found 14805 intra-atom interactions NBONDS: found 14807 intra-atom interactions NBONDS: found 14781 intra-atom interactions NBONDS: found 14771 intra-atom interactions NBONDS: found 14784 intra-atom interactions NBONDS: found 14832 intra-atom interactions NBONDS: found 14887 intra-atom interactions NBONDS: found 14914 intra-atom interactions NBONDS: found 14989 intra-atom interactions NBONDS: found 14906 intra-atom interactions NBONDS: found 14913 intra-atom interactions NBONDS: found 14931 intra-atom interactions NBONDS: found 14931 intra-atom interactions NBONDS: found 14968 intra-atom interactions NBONDS: found 14964 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=15852.234 E(kin)=6206.000 temperature=3075.333 | | Etotal =9646.234 grad(E)=232.835 E(BOND)=2213.234 E(ANGL)=2801.388 | | E(DIHE)=0.000 E(IMPR)=1238.787 E(VDW )=128.445 E(CDIH)=125.246 | | E(NOE )=2909.392 E(PLAN)=229.741 | ------------------------------------------------------------------------------- NBONDS: found 14957 intra-atom interactions NBONDS: found 14933 intra-atom interactions NBONDS: found 14991 intra-atom interactions NBONDS: found 15015 intra-atom interactions NBONDS: found 14994 intra-atom interactions NBONDS: found 15021 intra-atom interactions NBONDS: found 15052 intra-atom interactions NBONDS: found 15104 intra-atom interactions NBONDS: found 15101 intra-atom interactions NBONDS: found 15114 intra-atom interactions NBONDS: found 15096 intra-atom interactions NBONDS: found 15054 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=15483.541 E(kin)=5817.160 temperature=2882.647 | | Etotal =9666.381 grad(E)=236.354 E(BOND)=2380.655 E(ANGL)=2982.811 | | E(DIHE)=0.000 E(IMPR)=1257.673 E(VDW )=126.691 E(CDIH)=139.418 | | E(NOE )=2521.935 E(PLAN)=257.196 | ------------------------------------------------------------------------------- NBONDS: found 15059 intra-atom interactions NBONDS: found 15055 intra-atom interactions NBONDS: found 15077 intra-atom interactions NBONDS: found 15054 intra-atom interactions NBONDS: found 15020 intra-atom interactions NBONDS: found 15001 intra-atom interactions NBONDS: found 15006 intra-atom interactions NBONDS: found 15024 intra-atom interactions NBONDS: found 15019 intra-atom interactions NBONDS: found 15084 intra-atom interactions NBONDS: found 15097 intra-atom interactions NBONDS: found 15068 intra-atom interactions NBONDS: found 15029 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=15389.353 E(kin)=6527.946 temperature=3234.871 | | Etotal =8861.408 grad(E)=199.768 E(BOND)=1964.355 E(ANGL)=2979.411 | | E(DIHE)=0.000 E(IMPR)=1094.068 E(VDW )=121.761 E(CDIH)=121.552 | | E(NOE )=2361.550 E(PLAN)=218.710 | ------------------------------------------------------------------------------- NBONDS: found 14947 intra-atom interactions NBONDS: found 14972 intra-atom interactions NBONDS: found 14982 intra-atom interactions NBONDS: found 14981 intra-atom interactions NBONDS: found 14937 intra-atom interactions CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> if ($image=1) then NEXTCD: condition evaluated as false X-PLOR> vector do (store7=x) (all) ! Store first image in stores. X-PLOR> vector do (store8=y) (all) X-PLOR> vector do (store9=z) (all) X-PLOR> vector do (store4=vx) (all) X-PLOR> vector do (store5=vy) (all) X-PLOR> vector do (store6=vz) (all) X-PLOR> end if X-PLOR> X-PLOR>end loop imag X-PLOR>for $image in (1 -1) loop imag X-PLOR> X-PLOR> coordinates initialize end X-PLOR> coordinates X-PLOR>REMARK FILENAME="/csb/pbm/0/dcs/ws/xplor/italy2/dg.pdb" X-PLOR>REMARK DATE:17-Aug-96 18:55:14 created by user: X-PLOR>ATOM 1 P GUA 1 12.328 2.979 8.858 1.00 0.00 A X-PLOR>ATOM 2 O1P GUA 1 13.570 2.613 9.041 1.00 0.00 A X-PLOR>ATOM 3 O2P GUA 1 14.011 5.115 7.423 1.00 0.00 A X-PLOR>ATOM 4 O5' GUA 1 13.311 3.300 6.595 1.00 0.00 A X-PLOR>ATOM 5 H5T GUA 1 13.365 4.899 8.279 1.00 0.00 A X-PLOR>ATOM 6 O5T GUA 1 14.097 5.468 5.885 1.00 0.00 A X-PLOR>ATOM 7 C5' GUA 1 11.846 4.868 5.906 1.00 0.00 A X-PLOR>ATOM 8 H5' GUA 1 13.725 1.376 5.784 1.00 0.00 A X-PLOR>ATOM 9 H5'' GUA 1 11.059 4.542 7.016 1.00 0.00 A X-PLOR>ATOM 10 C4' GUA 1 10.262 1.974 7.399 1.00 0.00 A X-PLOR>ATOM 11 H4' GUA 1 11.041 2.153 6.768 1.00 0.00 A X-PLOR>ATOM 12 O4' GUA 1 10.306 3.612 6.151 1.00 0.00 A X-PLOR>ATOM 13 C1' GUA 1 10.168 4.352 5.044 1.00 0.00 A X-PLOR>ATOM 14 H1' GUA 1 11.353 2.400 6.068 1.00 0.00 A X-PLOR>ATOM 15 N9 GUA 1 13.172 3.381 2.760 1.00 0.00 A X-PLOR>ATOM 16 C4 GUA 1 12.288 2.928 3.421 1.00 0.00 A X-PLOR>ATOM 17 N3 GUA 1 11.123 4.114 3.570 1.00 0.00 A X-PLOR>ATOM 18 C2 GUA 1 11.597 2.419 2.587 1.00 0.00 A X-PLOR>ATOM 19 N2 GUA 1 10.477 2.994 2.831 1.00 0.00 A X-PLOR>ATOM 20 H21 GUA 1 11.276 2.767 3.309 1.00 0.00 A X-PLOR>ATOM 21 H22 GUA 1 10.666 2.507 2.162 1.00 0.00 A X-PLOR>ATOM 22 N1 GUA 1 11.280 2.245 3.119 1.00 0.00 A X-PLOR>ATOM 23 H1 GUA 1 10.078 3.271 2.039 1.00 0.00 A X-PLOR>ATOM 24 C6 GUA 1 12.117 2.633 1.637 1.00 0.00 A X-PLOR>ATOM 25 O6 GUA 1 11.009 3.830 0.344 1.00 0.00 A X-PLOR>ATOM 26 C5 GUA 1 13.429 2.874 1.117 1.00 0.00 A X-PLOR>ATOM 27 N7 GUA 1 11.393 4.378 3.080 1.00 0.00 A X-PLOR>ATOM 28 C8 GUA 1 13.071 3.597 3.420 1.00 0.00 A X-PLOR>ATOM 29 H8 GUA 1 11.093 4.379 4.607 1.00 0.00 A X-PLOR>ATOM 30 C2' GUA 1 9.068 2.786 6.425 1.00 0.00 A X-PLOR>ATOM 31 H2' GUA 1 9.542 2.036 4.915 1.00 0.00 A X-PLOR>ATOM 32 O2' GUA 1 10.086 3.879 5.818 1.00 0.00 A X-PLOR>ATOM 33 HO2' GUA 1 10.610 4.287 4.838 1.00 0.00 A X-PLOR>ATOM 34 C3' GUA 1 9.325 4.437 6.017 1.00 0.00 A X-PLOR>ATOM 35 H3' GUA 1 9.781 3.484 5.668 1.00 0.00 A X-PLOR>ATOM 36 O3' GUA 1 10.212 1.414 7.127 1.00 0.00 A X-PLOR>ATOM 37 P GUA 2 10.309 1.862 7.970 1.00 0.00 A X-PLOR>ATOM 38 O1P GUA 2 10.521 2.218 8.116 1.00 0.00 A X-PLOR>ATOM 39 O2P GUA 2 12.050 -1.433 6.899 1.00 0.00 A X-PLOR>ATOM 40 O5' GUA 2 9.145 3.152 6.322 1.00 0.00 A X-PLOR>ATOM 41 C5' GUA 2 9.663 0.278 6.759 1.00 0.00 A X-PLOR>ATOM 42 H5' GUA 2 9.393 1.941 6.827 1.00 0.00 A X-PLOR>ATOM 43 H5'' GUA 2 7.948 0.845 6.602 1.00 0.00 A X-PLOR>ATOM 44 C4' GUA 2 9.723 0.517 5.714 1.00 0.00 A X-PLOR>ATOM 45 H4' GUA 2 9.230 -0.747 6.611 1.00 0.00 A X-PLOR>ATOM 46 O4' GUA 2 9.140 0.558 5.644 1.00 0.00 A X-PLOR>ATOM 47 C1' GUA 2 10.629 0.123 4.436 1.00 0.00 A X-PLOR>ATOM 48 H1' GUA 2 9.532 -0.093 4.174 1.00 0.00 A X-PLOR>ATOM 49 N9 GUA 2 9.920 1.975 3.966 1.00 0.00 A X-PLOR>ATOM 50 C4 GUA 2 8.694 1.930 3.735 1.00 0.00 A X-PLOR>ATOM 51 N3 GUA 2 9.768 0.736 2.725 1.00 0.00 A X-PLOR>ATOM 52 C2 GUA 2 9.929 0.799 1.671 1.00 0.00 A X-PLOR>ATOM 53 N2 GUA 2 9.777 1.224 1.023 1.00 0.00 A X-PLOR>ATOM 54 H21 GUA 2 9.112 0.056 2.346 1.00 0.00 A X-PLOR>ATOM 55 H22 GUA 2 8.310 0.591 1.067 1.00 0.00 A X-PLOR>ATOM 56 N1 GUA 2 9.222 2.598 1.538 1.00 0.00 A X-PLOR>ATOM 57 H1 GUA 2 8.315 1.108 1.696 1.00 0.00 A X-PLOR>ATOM 58 C6 GUA 2 9.960 2.244 1.750 1.00 0.00 A X-PLOR>ATOM 59 O6 GUA 2 9.048 3.036 1.121 1.00 0.00 A X-PLOR>ATOM 60 C5 GUA 2 10.248 1.066 3.045 1.00 0.00 A X-PLOR>ATOM 61 N7 GUA 2 10.612 2.375 3.055 1.00 0.00 A X-PLOR>ATOM 62 C8 GUA 2 9.268 4.046 3.441 1.00 0.00 A X-PLOR>ATOM 63 H8 GUA 2 9.060 2.135 4.692 1.00 0.00 A X-PLOR>ATOM 64 C2' GUA 2 7.332 0.526 5.025 1.00 0.00 A X-PLOR>ATOM 65 H2' GUA 2 7.389 0.364 4.327 1.00 0.00 A X-PLOR>ATOM 66 O2' GUA 2 8.400 1.278 4.508 1.00 0.00 A X-PLOR>ATOM 67 HO2' GUA 2 8.756 -0.514 5.643 1.00 0.00 A X-PLOR>ATOM 68 C3' GUA 2 8.500 0.754 4.921 1.00 0.00 A X-PLOR>ATOM 69 H3' GUA 2 7.490 1.686 4.844 1.00 0.00 A X-PLOR>ATOM 70 O3' GUA 2 6.806 -0.365 6.687 1.00 0.00 A X-PLOR>ATOM 71 P CYT 3 11.061 -1.938 5.732 1.00 0.00 A X-PLOR>ATOM 72 O1P CYT 3 9.077 -2.135 7.076 1.00 0.00 A X-PLOR>ATOM 73 O2P CYT 3 9.836 -2.216 6.577 1.00 0.00 A X-PLOR>ATOM 74 O5' CYT 3 7.910 -1.902 6.220 1.00 0.00 A X-PLOR>ATOM 75 C5' CYT 3 8.459 -3.761 5.341 1.00 0.00 A X-PLOR>ATOM 76 H5' CYT 3 7.901 -2.374 5.767 1.00 0.00 A X-PLOR>ATOM 77 H5'' CYT 3 8.676 -1.512 5.690 1.00 0.00 A X-PLOR>ATOM 78 C4' CYT 3 8.180 -2.800 4.549 1.00 0.00 A X-PLOR>ATOM 79 H4' CYT 3 7.237 -1.499 5.257 1.00 0.00 A X-PLOR>ATOM 80 O4' CYT 3 7.742 -2.650 4.011 1.00 0.00 A X-PLOR>ATOM 81 C1' CYT 3 7.749 -3.065 3.055 1.00 0.00 A X-PLOR>ATOM 82 H1' CYT 3 7.176 -1.790 3.694 1.00 0.00 A X-PLOR>ATOM 83 N1 CYT 3 7.847 -0.860 3.643 1.00 0.00 A X-PLOR>ATOM 84 C6 CYT 3 6.968 -0.739 4.148 1.00 0.00 A X-PLOR>ATOM 85 H6 CYT 3 6.587 -0.158 4.939 1.00 0.00 A X-PLOR>ATOM 86 C2 CYT 3 7.961 -0.670 3.506 1.00 0.00 A X-PLOR>ATOM 87 O2 CYT 3 7.660 -0.449 2.676 1.00 0.00 A X-PLOR>ATOM 88 N3 CYT 3 6.793 1.579 1.910 1.00 0.00 A X-PLOR>ATOM 89 C4 CYT 3 6.954 2.885 2.077 1.00 0.00 A X-PLOR>ATOM 90 N4 CYT 3 7.105 3.177 1.092 1.00 0.00 A X-PLOR>ATOM 91 H41 CYT 3 6.534 3.013 1.810 1.00 0.00 A X-PLOR>ATOM 92 H42 CYT 3 5.617 1.555 1.390 1.00 0.00 A X-PLOR>ATOM 93 C5 CYT 3 7.911 2.182 2.766 1.00 0.00 A X-PLOR>ATOM 94 H5 CYT 3 7.046 1.196 3.040 1.00 0.00 A X-PLOR>ATOM 95 C2' CYT 3 7.401 -2.411 3.767 1.00 0.00 A X-PLOR>ATOM 96 H2' CYT 3 5.512 -1.258 3.743 1.00 0.00 A X-PLOR>ATOM 97 O2' CYT 3 6.782 -3.219 4.170 1.00 0.00 A X-PLOR>ATOM 98 HO2' CYT 3 7.214 -2.462 3.210 1.00 0.00 A X-PLOR>ATOM 99 C3' CYT 3 6.320 -1.905 5.491 1.00 0.00 A X-PLOR>ATOM 100 H3' CYT 3 7.388 -2.809 4.218 1.00 0.00 A X-PLOR>ATOM 101 O3' CYT 3 7.599 -2.869 5.018 1.00 0.00 A X-PLOR>ATOM 102 P ADE 4 7.698 -5.938 3.605 1.00 0.00 A X-PLOR>ATOM 103 O1P ADE 4 7.403 -5.168 5.853 1.00 0.00 A X-PLOR>ATOM 104 O2P ADE 4 5.875 -4.726 6.331 1.00 0.00 A X-PLOR>ATOM 105 O5' ADE 4 6.759 -5.125 3.716 1.00 0.00 A X-PLOR>ATOM 106 C5' ADE 4 5.910 -4.799 4.525 1.00 0.00 A X-PLOR>ATOM 107 H5' ADE 4 5.769 -3.485 5.050 1.00 0.00 A X-PLOR>ATOM 108 H5'' ADE 4 6.255 -5.199 3.077 1.00 0.00 A X-PLOR>ATOM 109 C4' ADE 4 5.011 -4.177 3.930 1.00 0.00 A X-PLOR>ATOM 110 H4' ADE 4 5.290 -5.332 2.738 1.00 0.00 A X-PLOR>ATOM 111 O4' ADE 4 5.477 -3.920 2.571 1.00 0.00 A X-PLOR>ATOM 112 C1' ADE 4 5.850 -4.138 1.572 1.00 0.00 A X-PLOR>ATOM 113 H1' ADE 4 4.930 -3.927 2.668 1.00 0.00 A X-PLOR>ATOM 114 N9 ADE 4 4.564 -1.924 3.031 1.00 0.00 A X-PLOR>ATOM 115 C4 ADE 4 4.763 -0.609 2.776 1.00 0.00 A X-PLOR>ATOM 116 N3 ADE 4 5.472 -3.218 0.145 1.00 0.00 A X-PLOR>ATOM 117 C2 ADE 4 4.858 -1.693 1.721 1.00 0.00 A X-PLOR>ATOM 118 H2 ADE 4 4.444 -2.941 -0.883 1.00 0.00 A X-PLOR>ATOM 119 N1 ADE 4 4.289 -1.203 1.206 1.00 0.00 A X-PLOR>ATOM 120 C6 ADE 4 4.601 0.214 1.977 1.00 0.00 A X-PLOR>ATOM 121 N6 ADE 4 4.849 1.389 0.999 1.00 0.00 A X-PLOR>ATOM 122 H61 ADE 4 4.071 1.228 0.715 1.00 0.00 A X-PLOR>ATOM 123 H62 ADE 4 4.723 1.118 0.394 1.00 0.00 A X-PLOR>ATOM 124 C5 ADE 4 4.765 0.298 2.867 1.00 0.00 A X-PLOR>ATOM 125 N7 ADE 4 5.745 -2.357 0.992 1.00 0.00 A X-PLOR>ATOM 126 C8 ADE 4 4.684 -2.201 3.568 1.00 0.00 A X-PLOR>ATOM 127 H8 ADE 4 4.828 -2.338 3.054 1.00 0.00 A X-PLOR>ATOM 128 C2' ADE 4 5.037 -4.996 1.825 1.00 0.00 A X-PLOR>ATOM 129 H2' ADE 4 3.711 -3.226 1.672 1.00 0.00 A X-PLOR>ATOM 130 O2' ADE 4 3.837 -4.246 2.993 1.00 0.00 A X-PLOR>ATOM 131 HO2' ADE 4 4.674 -4.965 2.899 1.00 0.00 A X-PLOR>ATOM 132 C3' ADE 4 5.491 -5.475 2.574 1.00 0.00 A X-PLOR>ATOM 133 H3' ADE 4 4.187 -4.319 3.335 1.00 0.00 A X-PLOR>ATOM 134 O3' ADE 4 5.641 -5.406 2.163 1.00 0.00 A X-PLOR>ATOM 135 P GUA 5 4.841 -6.883 2.731 1.00 0.00 A X-PLOR>ATOM 136 O1P GUA 5 5.139 -7.310 3.295 1.00 0.00 A X-PLOR>ATOM 137 O2P GUA 5 3.830 -7.027 2.269 1.00 0.00 A X-PLOR>ATOM 138 O5' GUA 5 3.896 -6.890 1.639 1.00 0.00 A X-PLOR>ATOM 139 C5' GUA 5 3.518 -6.434 1.372 1.00 0.00 A X-PLOR>ATOM 140 H5' GUA 5 3.217 -5.717 2.306 1.00 0.00 A X-PLOR>ATOM 141 H5'' GUA 5 3.567 -6.410 0.053 1.00 0.00 A X-PLOR>ATOM 142 C4' GUA 5 2.889 -5.228 0.750 1.00 0.00 A X-PLOR>ATOM 143 H4' GUA 5 3.549 -6.235 0.669 1.00 0.00 A X-PLOR>ATOM 144 O4' GUA 5 2.834 -5.035 -0.922 1.00 0.00 A X-PLOR>ATOM 145 C1' GUA 5 1.464 -4.672 1.220 1.00 0.00 A X-PLOR>ATOM 146 H1' GUA 5 2.489 -3.621 1.123 1.00 0.00 A X-PLOR>ATOM 147 N9 GUA 5 2.305 -4.059 1.969 1.00 0.00 A X-PLOR>ATOM 148 C4 GUA 5 3.078 -3.743 -0.495 1.00 0.00 A X-PLOR>ATOM 149 N3 GUA 5 1.967 -2.416 -0.213 1.00 0.00 A X-PLOR>ATOM 150 C2 GUA 5 2.404 -2.192 -1.305 1.00 0.00 A X-PLOR>ATOM 151 N2 GUA 5 1.096 -2.342 -2.127 1.00 0.00 A X-PLOR>ATOM 152 H21 GUA 5 1.120 -2.599 -1.661 1.00 0.00 A X-PLOR>ATOM 153 H22 GUA 5 2.077 -2.240 -2.266 1.00 0.00 A X-PLOR>ATOM 154 N1 GUA 5 1.859 0.282 0.582 1.00 0.00 A X-PLOR>ATOM 155 H1 GUA 5 2.164 0.483 -0.529 1.00 0.00 A X-PLOR>ATOM 156 C6 GUA 5 2.083 -1.807 -0.421 1.00 0.00 A X-PLOR>ATOM 157 O6 GUA 5 2.151 0.003 0.898 1.00 0.00 A X-PLOR>ATOM 158 C5 GUA 5 2.101 -1.405 2.029 1.00 0.00 A X-PLOR>ATOM 159 N7 GUA 5 1.785 -2.814 2.952 1.00 0.00 A X-PLOR>ATOM 160 C8 GUA 5 3.159 -3.363 1.827 1.00 0.00 A X-PLOR>ATOM 161 H8 GUA 5 3.123 -3.608 0.109 1.00 0.00 A X-PLOR>ATOM 162 C2' GUA 5 1.418 -5.481 1.057 1.00 0.00 A X-PLOR>ATOM 163 H2' GUA 5 1.019 -3.792 1.086 1.00 0.00 A X-PLOR>ATOM 164 O2' GUA 5 2.387 -5.887 0.122 1.00 0.00 A X-PLOR>ATOM 165 HO2' GUA 5 2.036 -5.172 0.570 1.00 0.00 A X-PLOR>ATOM 166 C3' GUA 5 2.882 -6.040 0.825 1.00 0.00 A X-PLOR>ATOM 167 H3' GUA 5 1.273 -4.214 1.726 1.00 0.00 A X-PLOR>ATOM 168 O3' GUA 5 1.107 -5.760 1.112 1.00 0.00 A X-PLOR>ATOM 169 P GUA 6 1.591 -7.488 0.799 1.00 0.00 A X-PLOR>ATOM 170 O1P GUA 6 0.650 -7.105 2.562 1.00 0.00 A X-PLOR>ATOM 171 O2P GUA 6 1.158 -7.512 2.161 1.00 0.00 A X-PLOR>ATOM 172 O5' GUA 6 0.757 -6.179 -0.770 1.00 0.00 A X-PLOR>ATOM 173 C5' GUA 6 0.697 -6.672 -1.029 1.00 0.00 A X-PLOR>ATOM 174 H5' GUA 6 0.655 -5.641 -0.706 1.00 0.00 A X-PLOR>ATOM 175 H5'' GUA 6 -0.549 -5.051 1.506 1.00 0.00 A X-PLOR>ATOM 176 C4' GUA 6 -0.038 -5.222 -1.515 1.00 0.00 A X-PLOR>ATOM 177 H4' GUA 6 -0.526 -5.536 -0.902 1.00 0.00 A X-PLOR>ATOM 178 O4' GUA 6 0.096 -4.029 -1.086 1.00 0.00 A X-PLOR>ATOM 179 C1' GUA 6 -0.182 -4.778 -2.177 1.00 0.00 A X-PLOR>ATOM 180 H1' GUA 6 0.381 -4.564 -2.573 1.00 0.00 A X-PLOR>ATOM 181 N9 GUA 6 -0.339 -4.115 -0.950 1.00 0.00 A X-PLOR>ATOM 182 C4 GUA 6 -0.989 -2.682 1.801 1.00 0.00 A X-PLOR>ATOM 183 N3 GUA 6 -0.588 -2.863 -2.586 1.00 0.00 A X-PLOR>ATOM 184 C2 GUA 6 -0.944 -2.072 -0.464 1.00 0.00 A X-PLOR>ATOM 185 N2 GUA 6 -1.042 -1.074 -3.328 1.00 0.00 A X-PLOR>ATOM 186 H21 GUA 6 -0.883 -2.245 -2.352 1.00 0.00 A X-PLOR>ATOM 187 H22 GUA 6 -0.634 -1.062 -2.212 1.00 0.00 A X-PLOR>ATOM 188 N1 GUA 6 -0.265 -0.287 -1.377 1.00 0.00 A X-PLOR>ATOM 189 H1 GUA 6 0.028 0.384 -0.846 1.00 0.00 A X-PLOR>ATOM 190 C6 GUA 6 -0.767 0.373 1.618 1.00 0.00 A X-PLOR>ATOM 191 O6 GUA 6 0.244 0.508 0.074 1.00 0.00 A X-PLOR>ATOM 192 C5 GUA 6 0.053 -0.699 2.476 1.00 0.00 A X-PLOR>ATOM 193 N7 GUA 6 -0.028 -3.469 0.560 1.00 0.00 A X-PLOR>ATOM 194 C8 GUA 6 0.233 -3.953 0.017 1.00 0.00 A X-PLOR>ATOM 195 H8 GUA 6 0.112 -4.047 0.296 1.00 0.00 A X-PLOR>ATOM 196 C2' GUA 6 -1.468 -4.462 -0.008 1.00 0.00 A X-PLOR>ATOM 197 H2' GUA 6 -1.233 -3.960 -1.111 1.00 0.00 A X-PLOR>ATOM 198 O2' GUA 6 -1.213 -5.360 -2.408 1.00 0.00 A X-PLOR>ATOM 199 HO2' GUA 6 -0.493 -4.472 -2.325 1.00 0.00 A X-PLOR>ATOM 200 C3' GUA 6 -0.595 -5.557 -0.995 1.00 0.00 A X-PLOR>ATOM 201 H3' GUA 6 -0.619 -4.869 -0.653 1.00 0.00 A X-PLOR>ATOM 202 O3' GUA 6 -0.510 -6.353 -1.175 1.00 0.00 A X-PLOR>ATOM 203 P GUA 7 -1.943 -7.125 0.474 1.00 0.00 A X-PLOR>ATOM 204 O1P GUA 7 -0.962 -6.625 -3.557 1.00 0.00 A X-PLOR>ATOM 205 O2P GUA 7 -1.703 -6.013 -4.683 1.00 0.00 A X-PLOR>ATOM 206 O5' GUA 7 -2.045 -5.960 -2.003 1.00 0.00 A X-PLOR>ATOM 207 C5' GUA 7 -2.709 -4.861 -3.747 1.00 0.00 A X-PLOR>ATOM 208 H5' GUA 7 -2.225 -4.525 -3.397 1.00 0.00 A X-PLOR>ATOM 209 H5'' GUA 7 -2.051 -5.759 -2.709 1.00 0.00 A X-PLOR>ATOM 210 C4' GUA 7 -3.187 -5.491 -2.596 1.00 0.00 A X-PLOR>ATOM 211 H4' GUA 7 -3.035 -4.591 -3.474 1.00 0.00 A X-PLOR>ATOM 212 O4' GUA 7 -3.080 -3.353 -4.023 1.00 0.00 A X-PLOR>ATOM 213 C1' GUA 7 -3.174 -2.544 -3.986 1.00 0.00 A X-PLOR>ATOM 214 H1' GUA 7 -2.658 -3.262 -2.309 1.00 0.00 A X-PLOR>ATOM 215 N9 GUA 7 -2.960 -3.162 -3.052 1.00 0.00 A X-PLOR>ATOM 216 C4 GUA 7 -2.995 -2.375 -3.108 1.00 0.00 A X-PLOR>ATOM 217 N3 GUA 7 -2.990 -1.211 -2.908 1.00 0.00 A X-PLOR>ATOM 218 C2 GUA 7 -2.901 -0.760 -3.834 1.00 0.00 A X-PLOR>ATOM 219 N2 GUA 7 -2.864 0.213 -5.230 1.00 0.00 A X-PLOR>ATOM 220 H21 GUA 7 -2.538 -0.491 -3.238 1.00 0.00 A X-PLOR>ATOM 221 H22 GUA 7 -2.684 1.361 -2.608 1.00 0.00 A X-PLOR>ATOM 222 N1 GUA 7 -2.119 0.845 -2.397 1.00 0.00 A X-PLOR>ATOM 223 H1 GUA 7 -1.336 1.693 -1.302 1.00 0.00 A X-PLOR>ATOM 224 C6 GUA 7 -2.427 0.197 -3.289 1.00 0.00 A X-PLOR>ATOM 225 O6 GUA 7 -2.418 1.103 0.533 1.00 0.00 A X-PLOR>ATOM 226 C5 GUA 7 -3.159 -1.942 -3.269 1.00 0.00 A X-PLOR>ATOM 227 N7 GUA 7 -3.460 -2.234 -1.848 1.00 0.00 A X-PLOR>ATOM 228 C8 GUA 7 -2.847 -3.338 -3.206 1.00 0.00 A X-PLOR>ATOM 229 H8 GUA 7 -2.240 -3.227 -0.914 1.00 0.00 A X-PLOR>ATOM 230 C2' GUA 7 -3.437 -4.040 -2.030 1.00 0.00 A X-PLOR>ATOM 231 H2' GUA 7 -4.191 -2.738 -2.916 1.00 0.00 A X-PLOR>ATOM 232 O2' GUA 7 -3.683 -3.710 -1.113 1.00 0.00 A X-PLOR>ATOM 233 HO2' GUA 7 -3.977 -4.354 -0.709 1.00 0.00 A X-PLOR>ATOM 234 C3' GUA 7 -3.806 -4.664 -3.309 1.00 0.00 A X-PLOR>ATOM 235 H3' GUA 7 -3.965 -3.890 -2.206 1.00 0.00 A X-PLOR>ATOM 236 O3' GUA 7 -4.365 -4.443 -2.049 1.00 0.00 A X-PLOR>ATOM 237 P CYT 8 -5.455 -5.158 -4.346 1.00 0.00 A X-PLOR>ATOM 238 O1P CYT 8 -4.817 -6.404 -3.673 1.00 0.00 A X-PLOR>ATOM 239 O2P CYT 8 -4.206 -5.798 -4.533 1.00 0.00 A X-PLOR>ATOM 240 O5' CYT 8 -5.802 -5.794 -2.909 1.00 0.00 A X-PLOR>ATOM 241 C5' CYT 8 -6.989 -5.600 -3.798 1.00 0.00 A X-PLOR>ATOM 242 H5' CYT 8 -6.489 -6.378 -3.308 1.00 0.00 A X-PLOR>ATOM 243 H5'' CYT 8 -5.463 -6.323 -0.241 1.00 0.00 A X-PLOR>ATOM 244 C4' CYT 8 -7.360 -4.834 -3.655 1.00 0.00 A X-PLOR>ATOM 245 H4' CYT 8 -6.725 -5.928 -1.869 1.00 0.00 A X-PLOR>ATOM 246 O4' CYT 8 -7.110 -6.059 -0.294 1.00 0.00 A X-PLOR>ATOM 247 C1' CYT 8 -7.085 -5.754 -1.002 1.00 0.00 A X-PLOR>ATOM 248 H1' CYT 8 -6.268 -4.400 -0.513 1.00 0.00 A X-PLOR>ATOM 249 N1 CYT 8 -5.956 -4.524 -3.427 1.00 0.00 A X-PLOR>ATOM 250 C6 CYT 8 -5.739 -4.961 -2.387 1.00 0.00 A X-PLOR>ATOM 251 H6 CYT 8 -4.880 -3.855 -1.096 1.00 0.00 A X-PLOR>ATOM 252 C2 CYT 8 -5.640 -6.537 -1.966 1.00 0.00 A X-PLOR>ATOM 253 O2 CYT 8 -6.509 -6.805 -1.695 1.00 0.00 A X-PLOR>ATOM 254 N3 CYT 8 -5.197 -6.680 -2.198 1.00 0.00 A X-PLOR>ATOM 255 C4 CYT 8 -4.533 -6.195 -1.813 1.00 0.00 A X-PLOR>ATOM 256 N4 CYT 8 -5.493 -6.159 -3.546 1.00 0.00 A X-PLOR>ATOM 257 H41 CYT 8 -5.869 -6.323 -4.452 1.00 0.00 A X-PLOR>ATOM 258 H42 CYT 8 -4.528 -8.202 -1.229 1.00 0.00 A X-PLOR>ATOM 259 C5 CYT 8 -5.100 -5.581 -1.357 1.00 0.00 A X-PLOR>ATOM 260 H5 CYT 8 -3.815 -3.767 0.249 1.00 0.00 A X-PLOR>ATOM 261 C2' CYT 8 -7.612 -5.122 -2.156 1.00 0.00 A X-PLOR>ATOM 262 H2' CYT 8 -7.576 -4.449 -1.030 1.00 0.00 A X-PLOR>ATOM 263 O2' CYT 8 -7.873 -4.967 -3.214 1.00 0.00 A X-PLOR>ATOM 264 HO2' CYT 8 -7.681 -5.945 -2.258 1.00 0.00 A X-PLOR>ATOM 265 C3' CYT 8 -7.430 -5.661 -2.742 1.00 0.00 A X-PLOR>ATOM 266 H3' CYT 8 -6.650 -6.162 0.698 1.00 0.00 A X-PLOR>ATOM 267 O3' CYT 8 -7.906 -6.319 -1.355 1.00 0.00 A X-PLOR>ATOM 268 P URI 9 -7.939 -7.795 -0.269 1.00 0.00 A X-PLOR>ATOM 269 O1P URI 9 -9.478 -4.751 -2.758 1.00 0.00 A X-PLOR>ATOM 270 O2P URI 9 -8.447 -7.009 -3.084 1.00 0.00 A X-PLOR>ATOM 271 O5' URI 9 -9.100 -6.779 0.220 1.00 0.00 A X-PLOR>ATOM 272 C5' URI 9 -10.534 -5.898 -1.751 1.00 0.00 A X-PLOR>ATOM 273 H5' URI 9 -10.865 -6.372 -1.525 1.00 0.00 A X-PLOR>ATOM 274 H5'' URI 9 -11.091 -5.252 -1.366 1.00 0.00 A X-PLOR>ATOM 275 C4' URI 9 -10.768 -3.748 -1.717 1.00 0.00 A X-PLOR>ATOM 276 H4' URI 9 -11.012 -5.371 0.832 1.00 0.00 A X-PLOR>ATOM 277 O4' URI 9 -9.422 -4.258 2.689 1.00 0.00 A X-PLOR>ATOM 278 C1' URI 9 -9.347 -4.465 2.954 1.00 0.00 A X-PLOR>ATOM 279 H1' URI 9 -9.637 -3.040 2.320 1.00 0.00 A X-PLOR>ATOM 280 N1 URI 9 -9.834 -3.777 -0.462 1.00 0.00 A X-PLOR>ATOM 281 C6 URI 9 -9.108 -4.684 0.810 1.00 0.00 A X-PLOR>ATOM 282 H6 URI 9 -9.345 -4.201 -1.056 1.00 0.00 A X-PLOR>ATOM 283 C2 URI 9 -9.112 -5.072 3.529 1.00 0.00 A X-PLOR>ATOM 284 O2 URI 9 -10.116 -3.885 1.778 1.00 0.00 A X-PLOR>ATOM 285 N3 URI 9 -8.314 -5.916 2.326 1.00 0.00 A X-PLOR>ATOM 286 H3 URI 9 -9.062 -5.770 2.078 1.00 0.00 A X-PLOR>ATOM 287 C4 URI 9 -8.081 -5.619 2.011 1.00 0.00 A X-PLOR>ATOM 288 O4 URI 9 -8.128 -6.581 0.555 1.00 0.00 A X-PLOR>ATOM 289 C5 URI 9 -8.329 -5.787 1.842 1.00 0.00 A X-PLOR>ATOM 290 H5 URI 9 -6.846 -4.904 1.608 1.00 0.00 A X-PLOR>ATOM 291 C2' URI 9 -10.697 -3.502 2.969 1.00 0.00 A X-PLOR>ATOM 292 H2' URI 9 -11.260 -4.336 1.807 1.00 0.00 A X-PLOR>ATOM 293 O2' URI 9 -10.800 -5.101 1.821 1.00 0.00 A X-PLOR>ATOM 294 HO2' URI 9 -10.551 -3.966 3.855 1.00 0.00 A X-PLOR>ATOM 295 C3' URI 9 -11.049 -5.232 1.153 1.00 0.00 A X-PLOR>ATOM 296 H3' URI 9 -10.678 -6.115 1.048 1.00 0.00 A X-PLOR>ATOM 297 O3' URI 9 -12.726 -5.068 -0.271 1.00 0.00 A X-PLOR>ATOM 298 P CYT 10 -13.650 -5.300 -0.731 1.00 0.00 A X-PLOR>ATOM 299 O1P CYT 10 -12.430 -7.097 -0.410 1.00 0.00 A X-PLOR>ATOM 300 O2P CYT 10 -13.680 -7.043 -0.209 1.00 0.00 A X-PLOR>ATOM 301 O5' CYT 10 -12.708 -5.457 2.623 1.00 0.00 A X-PLOR>ATOM 302 C5' CYT 10 -13.833 -4.370 0.158 1.00 0.00 A X-PLOR>ATOM 303 H5' CYT 10 -13.607 -3.776 1.239 1.00 0.00 A X-PLOR>ATOM 304 H5'' CYT 10 -14.146 -4.465 0.264 1.00 0.00 A X-PLOR>ATOM 305 C4' CYT 10 -13.779 -4.089 2.724 1.00 0.00 A X-PLOR>ATOM 306 H4' CYT 10 -15.116 -2.866 -0.885 1.00 0.00 A X-PLOR>ATOM 307 O4' CYT 10 -15.167 -3.704 1.225 1.00 0.00 A X-PLOR>ATOM 308 C1' CYT 10 -13.851 -3.910 -1.647 1.00 0.00 A X-PLOR>ATOM 309 H1' CYT 10 -14.974 -3.539 2.197 1.00 0.00 A X-PLOR>ATOM 310 N1 CYT 10 -14.539 -4.087 3.348 1.00 0.00 A X-PLOR>ATOM 311 C6 CYT 10 -13.375 -3.498 5.586 1.00 0.00 A X-PLOR>ATOM 312 H6 CYT 10 -13.492 -4.062 3.890 1.00 0.00 A X-PLOR>ATOM 313 C2 CYT 10 -15.274 -2.960 -2.395 1.00 0.00 A X-PLOR>ATOM 314 O2 CYT 10 -14.232 -5.398 4.418 1.00 0.00 A X-PLOR>ATOM 315 N3 CYT 10 -15.023 -4.777 4.239 1.00 0.00 A X-PLOR>ATOM 316 C4 CYT 10 -16.383 -4.658 0.783 1.00 0.00 A X-PLOR>ATOM 317 N4 CYT 10 -17.072 -2.266 -2.306 1.00 0.00 A X-PLOR>ATOM 318 H41 CYT 10 -15.520 -4.807 4.929 1.00 0.00 A X-PLOR>ATOM 319 H42 CYT 10 -14.897 -6.820 4.012 1.00 0.00 A X-PLOR>ATOM 320 C5 CYT 10 -13.424 -3.627 4.827 1.00 0.00 A X-PLOR>ATOM 321 H5 CYT 10 -15.999 -3.894 -1.208 1.00 0.00 A X-PLOR>ATOM 322 C2' CYT 10 -14.025 -2.322 0.657 1.00 0.00 A X-PLOR>ATOM 323 H2' CYT 10 -12.931 -2.112 1.806 1.00 0.00 A X-PLOR>ATOM 324 O2' CYT 10 -13.169 -3.726 4.338 1.00 0.00 A X-PLOR>ATOM 325 HO2' CYT 10 -12.465 -3.693 4.836 1.00 0.00 A X-PLOR>ATOM 326 C3' CYT 10 -12.540 -1.878 4.772 1.00 0.00 A X-PLOR>ATOM 327 H3' CYT 10 -13.322 -1.692 1.424 1.00 0.00 A X-PLOR>ATOM 328 O3' CYT 10 -14.464 -1.684 -0.240 1.00 0.00 A X-PLOR>ATOM 329 P ADE 11 -15.135 -2.426 1.138 1.00 0.00 A X-PLOR>ATOM 330 O1P ADE 11 -15.794 -1.731 0.390 1.00 0.00 A X-PLOR>ATOM 331 O2P ADE 11 -15.919 -1.749 1.038 1.00 0.00 A X-PLOR>ATOM 332 O5' ADE 11 -16.069 -1.132 0.221 1.00 0.00 A X-PLOR>ATOM 333 C5' ADE 11 -15.237 -0.286 2.313 1.00 0.00 A X-PLOR>ATOM 334 H5' ADE 11 -15.632 0.521 2.427 1.00 0.00 A X-PLOR>ATOM 335 H5'' ADE 11 -17.014 0.138 1.106 1.00 0.00 A X-PLOR>ATOM 336 C4' ADE 11 -15.592 1.031 1.625 1.00 0.00 A X-PLOR>ATOM 337 H4' ADE 11 -14.676 1.226 0.579 1.00 0.00 A X-PLOR>ATOM 338 O4' ADE 11 -12.939 0.823 4.010 1.00 0.00 A X-PLOR>ATOM 339 C1' ADE 11 -13.949 0.269 0.643 1.00 0.00 A X-PLOR>ATOM 340 H1' ADE 11 -12.889 1.703 0.562 1.00 0.00 A X-PLOR>ATOM 341 N9 ADE 11 -12.935 -0.874 3.854 1.00 0.00 A X-PLOR>ATOM 342 C4 ADE 11 -12.975 -1.383 4.704 1.00 0.00 A X-PLOR>ATOM 343 N3 ADE 11 -14.485 0.178 2.766 1.00 0.00 A X-PLOR>ATOM 344 C2 ADE 11 -13.350 0.448 5.856 1.00 0.00 A X-PLOR>ATOM 345 H2 ADE 11 -14.035 1.699 2.112 1.00 0.00 A X-PLOR>ATOM 346 N1 ADE 11 -14.164 1.402 -0.042 1.00 0.00 A X-PLOR>ATOM 347 C6 ADE 11 -13.909 -1.192 5.585 1.00 0.00 A X-PLOR>ATOM 348 N6 ADE 11 -15.375 -0.286 3.527 1.00 0.00 A X-PLOR>ATOM 349 H61 ADE 11 -15.119 -0.745 3.888 1.00 0.00 A X-PLOR>ATOM 350 H62 ADE 11 -14.927 -1.722 6.216 1.00 0.00 A X-PLOR>ATOM 351 C5 ADE 11 -14.121 -0.336 3.262 1.00 0.00 A X-PLOR>ATOM 352 N7 ADE 11 -12.779 -0.901 3.367 1.00 0.00 A X-PLOR>ATOM 353 C8 ADE 11 -12.406 -1.344 3.391 1.00 0.00 A X-PLOR>ATOM 354 H8 ADE 11 -12.546 -0.898 1.279 1.00 0.00 A X-PLOR>ATOM 355 C2' ADE 11 -14.405 1.380 1.441 1.00 0.00 A X-PLOR>ATOM 356 H2' ADE 11 -12.453 1.175 4.089 1.00 0.00 A X-PLOR>ATOM 357 O2' ADE 11 -14.273 1.063 1.863 1.00 0.00 A X-PLOR>ATOM 358 HO2' ADE 11 -14.426 0.563 4.395 1.00 0.00 A X-PLOR>ATOM 359 C3' ADE 11 -13.489 0.609 3.620 1.00 0.00 A X-PLOR>ATOM 360 H3' ADE 11 -12.424 0.177 3.026 1.00 0.00 A X-PLOR>ATOM 361 O3' ADE 11 -12.791 0.830 1.914 1.00 0.00 A X-PLOR>ATOM 362 P URI 12 -13.483 2.298 0.662 1.00 0.00 A X-PLOR>ATOM 363 O1P URI 12 -14.820 3.612 -1.164 1.00 0.00 A X-PLOR>ATOM 364 O2P URI 12 -14.289 2.867 0.139 1.00 0.00 A X-PLOR>ATOM 365 O5' URI 12 -13.129 3.796 0.328 1.00 0.00 A X-PLOR>ATOM 366 C5' URI 12 -11.838 3.942 3.866 1.00 0.00 A X-PLOR>ATOM 367 H5' URI 12 -12.505 3.388 2.403 1.00 0.00 A X-PLOR>ATOM 368 H5'' URI 12 -11.727 5.382 0.789 1.00 0.00 A X-PLOR>ATOM 369 C4' URI 12 -11.255 5.759 3.736 1.00 0.00 A X-PLOR>ATOM 370 H4' URI 12 -11.145 5.075 2.614 1.00 0.00 A X-PLOR>ATOM 371 O4' URI 12 -11.211 4.947 4.466 1.00 0.00 A X-PLOR>ATOM 372 C1' URI 12 -11.356 5.610 1.658 1.00 0.00 A X-PLOR>ATOM 373 H1' URI 12 -10.181 4.765 4.724 1.00 0.00 A X-PLOR>ATOM 374 N1 URI 12 -12.539 3.406 1.456 1.00 0.00 A X-PLOR>ATOM 375 C6 URI 12 -11.879 2.592 2.269 1.00 0.00 A X-PLOR>ATOM 376 H6 URI 12 -10.575 3.382 3.880 1.00 0.00 A X-PLOR>ATOM 377 C2 URI 12 -13.201 4.878 2.799 1.00 0.00 A X-PLOR>ATOM 378 O2 URI 12 -13.845 4.324 2.372 1.00 0.00 A X-PLOR>ATOM 379 N3 URI 12 -12.806 4.216 5.281 1.00 0.00 A X-PLOR>ATOM 380 H3 URI 12 -12.613 4.192 5.580 1.00 0.00 A X-PLOR>ATOM 381 C4 URI 12 -11.682 2.323 6.854 1.00 0.00 A X-PLOR>ATOM 382 O4 URI 12 -13.060 4.236 4.832 1.00 0.00 A X-PLOR>ATOM 383 C5 URI 12 -13.017 3.599 3.882 1.00 0.00 A X-PLOR>ATOM 384 H5 URI 12 -10.601 3.802 6.323 1.00 0.00 A X-PLOR>ATOM 385 C2' URI 12 -11.399 5.277 0.525 1.00 0.00 A X-PLOR>ATOM 386 H2' URI 12 -10.859 3.595 2.490 1.00 0.00 A X-PLOR>ATOM 387 O2' URI 12 -11.738 5.280 3.136 1.00 0.00 A X-PLOR>ATOM 388 HO2' URI 12 -10.515 5.128 3.997 1.00 0.00 A X-PLOR>ATOM 389 C3' URI 12 -10.961 4.807 1.445 1.00 0.00 A X-PLOR>ATOM 390 H3' URI 12 -10.207 4.765 1.523 1.00 0.00 A X-PLOR>ATOM 391 O3' URI 12 -10.023 5.889 3.735 1.00 0.00 A X-PLOR>ATOM 392 P ADE 13 -10.165 6.979 1.425 1.00 0.00 A X-PLOR>ATOM 393 O1P ADE 13 -9.521 6.734 4.922 1.00 0.00 A X-PLOR>ATOM 394 O2P ADE 13 -10.615 6.621 2.271 1.00 0.00 A X-PLOR>ATOM 395 O5' ADE 13 -7.867 6.346 3.480 1.00 0.00 A X-PLOR>ATOM 396 C5' ADE 13 -7.316 6.552 4.570 1.00 0.00 A X-PLOR>ATOM 397 H5' ADE 13 -7.651 6.840 3.230 1.00 0.00 A X-PLOR>ATOM 398 H5'' ADE 13 -7.871 6.358 4.110 1.00 0.00 A X-PLOR>ATOM 399 C4' ADE 13 -7.141 6.636 2.722 1.00 0.00 A X-PLOR>ATOM 400 H4' ADE 13 -6.939 7.041 3.838 1.00 0.00 A X-PLOR>ATOM 401 O4' ADE 13 -6.937 6.788 2.664 1.00 0.00 A X-PLOR>ATOM 402 C1' ADE 13 -7.786 6.062 1.859 1.00 0.00 A X-PLOR>ATOM 403 H1' ADE 13 -7.865 5.810 -0.796 1.00 0.00 A X-PLOR>ATOM 404 N9 ADE 13 -9.395 6.498 0.558 1.00 0.00 A X-PLOR>ATOM 405 C4 ADE 13 -8.006 6.436 2.449 1.00 0.00 A X-PLOR>ATOM 406 N3 ADE 13 -8.462 6.893 0.101 1.00 0.00 A X-PLOR>ATOM 407 C2 ADE 13 -6.383 8.347 1.408 1.00 0.00 A X-PLOR>ATOM 408 H2 ADE 13 -5.679 6.876 1.950 1.00 0.00 A X-PLOR>ATOM 409 N1 ADE 13 -8.378 6.744 -1.723 1.00 0.00 A X-PLOR>ATOM 410 C6 ADE 13 -9.053 7.377 -0.027 1.00 0.00 A X-PLOR>ATOM 411 N6 ADE 13 -8.410 8.409 1.591 1.00 0.00 A X-PLOR>ATOM 412 H61 ADE 13 -9.090 8.557 1.419 1.00 0.00 A X-PLOR>ATOM 413 H62 ADE 13 -8.543 9.381 1.993 1.00 0.00 A X-PLOR>ATOM 414 C5 ADE 13 -7.760 5.669 5.341 1.00 0.00 A X-PLOR>ATOM 415 N7 ADE 13 -9.180 6.210 1.919 1.00 0.00 A X-PLOR>ATOM 416 C8 ADE 13 -8.239 5.823 2.619 1.00 0.00 A X-PLOR>ATOM 417 H8 ADE 13 -7.946 4.125 2.080 1.00 0.00 A X-PLOR>ATOM 418 C2' ADE 13 -6.372 6.030 2.513 1.00 0.00 A X-PLOR>ATOM 419 H2' ADE 13 -5.969 4.949 1.952 1.00 0.00 A X-PLOR>ATOM 420 O2' ADE 13 -5.624 6.190 3.737 1.00 0.00 A X-PLOR>ATOM 421 HO2' ADE 13 -6.629 7.689 1.243 1.00 0.00 A X-PLOR>ATOM 422 C3' ADE 13 -6.860 5.655 2.608 1.00 0.00 A X-PLOR>ATOM 423 H3' ADE 13 -7.159 4.937 1.617 1.00 0.00 A X-PLOR>ATOM 424 O3' ADE 13 -5.961 5.507 2.980 1.00 0.00 A X-PLOR>ATOM 425 P ADE 14 -6.071 8.366 1.696 1.00 0.00 A X-PLOR>ATOM 426 O1P ADE 14 -7.929 7.814 -1.388 1.00 0.00 A X-PLOR>ATOM 427 O2P ADE 14 -6.693 8.314 2.399 1.00 0.00 A X-PLOR>ATOM 428 O5' ADE 14 -6.104 6.887 0.398 1.00 0.00 A X-PLOR>ATOM 429 C5' ADE 14 -5.222 7.955 1.096 1.00 0.00 A X-PLOR>ATOM 430 H5' ADE 14 -5.103 7.796 -0.877 1.00 0.00 A X-PLOR>ATOM 431 H5'' ADE 14 -6.191 7.779 -1.172 1.00 0.00 A X-PLOR>ATOM 432 C4' ADE 14 -3.433 7.468 1.025 1.00 0.00 A X-PLOR>ATOM 433 H4' ADE 14 -4.863 6.049 -0.092 1.00 0.00 A X-PLOR>ATOM 434 O4' ADE 14 -4.799 6.640 0.535 1.00 0.00 A X-PLOR>ATOM 435 C1' ADE 14 -4.384 7.832 -0.402 1.00 0.00 A X-PLOR>ATOM 436 H1' ADE 14 -4.898 6.436 0.895 1.00 0.00 A X-PLOR>ATOM 437 N9 ADE 14 -4.932 7.354 0.761 1.00 0.00 A X-PLOR>ATOM 438 C4 ADE 14 -5.592 6.857 -3.648 1.00 0.00 A X-PLOR>ATOM 439 N3 ADE 14 -5.103 5.675 -3.133 1.00 0.00 A X-PLOR>ATOM 440 C2 ADE 14 -3.545 7.645 -2.870 1.00 0.00 A X-PLOR>ATOM 441 H2 ADE 14 -3.304 6.058 -2.865 1.00 0.00 A X-PLOR>ATOM 442 N1 ADE 14 -4.741 6.863 -3.508 1.00 0.00 A X-PLOR>ATOM 443 C6 ADE 14 -5.829 7.241 -4.799 1.00 0.00 A X-PLOR>ATOM 444 N6 ADE 14 -6.078 6.875 -4.357 1.00 0.00 A X-PLOR>ATOM 445 H61 ADE 14 -4.273 9.144 -3.183 1.00 0.00 A X-PLOR>ATOM 446 H62 ADE 14 -5.589 9.019 -2.274 1.00 0.00 A X-PLOR>ATOM 447 C5 ADE 14 -5.328 7.068 -2.424 1.00 0.00 A X-PLOR>ATOM 448 N7 ADE 14 -5.798 6.702 -0.854 1.00 0.00 A X-PLOR>ATOM 449 C8 ADE 14 -5.046 6.503 -0.455 1.00 0.00 A X-PLOR>ATOM 450 H8 ADE 14 -4.869 5.808 0.903 1.00 0.00 A X-PLOR>ATOM 451 C2' ADE 14 -4.550 6.543 0.051 1.00 0.00 A X-PLOR>ATOM 452 H2' ADE 14 -4.235 8.148 -0.092 1.00 0.00 A X-PLOR>ATOM 453 O2' ADE 14 -3.915 7.857 -0.416 1.00 0.00 A X-PLOR>ATOM 454 HO2' ADE 14 -4.351 7.238 0.566 1.00 0.00 A X-PLOR>ATOM 455 C3' ADE 14 -3.860 7.167 -0.354 1.00 0.00 A X-PLOR>ATOM 456 H3' ADE 14 -3.226 6.174 0.300 1.00 0.00 A X-PLOR>ATOM 457 O3' ADE 14 -4.499 6.504 -2.352 1.00 0.00 A X-PLOR>ATOM 458 P CYT 15 -3.231 7.540 -1.520 1.00 0.00 A X-PLOR>ATOM 459 O1P CYT 15 -2.935 8.046 -1.691 1.00 0.00 A X-PLOR>ATOM 460 O2P CYT 15 -4.206 8.154 -4.216 1.00 0.00 A X-PLOR>ATOM 461 O5' CYT 15 -2.442 6.433 -0.900 1.00 0.00 A X-PLOR>ATOM 462 C5' CYT 15 -2.622 6.839 -4.001 1.00 0.00 A X-PLOR>ATOM 463 H5' CYT 15 -3.073 5.684 -3.250 1.00 0.00 A X-PLOR>ATOM 464 H5'' CYT 15 -1.741 6.613 0.101 1.00 0.00 A X-PLOR>ATOM 465 C4' CYT 15 -1.244 7.192 -1.962 1.00 0.00 A X-PLOR>ATOM 466 H4' CYT 15 -2.197 6.391 -3.937 1.00 0.00 A X-PLOR>ATOM 467 O4' CYT 15 -1.585 5.576 -2.909 1.00 0.00 A X-PLOR>ATOM 468 C1' CYT 15 -2.222 4.613 -2.535 1.00 0.00 A X-PLOR>ATOM 469 H1' CYT 15 -2.038 5.091 -2.507 1.00 0.00 A X-PLOR>ATOM 470 N1 CYT 15 -3.430 3.847 -3.735 1.00 0.00 A X-PLOR>ATOM 471 C6 CYT 15 -3.287 4.695 -2.357 1.00 0.00 A X-PLOR>ATOM 472 H6 CYT 15 -2.724 4.141 -1.268 1.00 0.00 A X-PLOR>ATOM 473 C2 CYT 15 -2.306 4.347 -0.674 1.00 0.00 A X-PLOR>ATOM 474 O2 CYT 15 -2.857 2.585 -2.609 1.00 0.00 A X-PLOR>ATOM 475 N3 CYT 15 -1.406 2.960 0.845 1.00 0.00 A X-PLOR>ATOM 476 C4 CYT 15 -2.041 4.349 0.210 1.00 0.00 A X-PLOR>ATOM 477 N4 CYT 15 -1.606 2.326 1.314 1.00 0.00 A X-PLOR>ATOM 478 H41 CYT 15 -1.975 2.729 0.764 1.00 0.00 A X-PLOR>ATOM 479 H42 CYT 15 -1.423 1.875 0.055 1.00 0.00 A X-PLOR>ATOM 480 C5 CYT 15 -2.247 4.175 -1.176 1.00 0.00 A X-PLOR>ATOM 481 H5 CYT 15 -2.469 3.225 -0.331 1.00 0.00 A X-PLOR>ATOM 482 C2' CYT 15 -1.504 4.695 -2.967 1.00 0.00 A X-PLOR>ATOM 483 H2' CYT 15 -1.756 3.477 -3.780 1.00 0.00 A X-PLOR>ATOM 484 O2' CYT 15 -1.400 4.027 -5.104 1.00 0.00 A X-PLOR>ATOM 485 HO2' CYT 15 -1.572 4.375 -4.178 1.00 0.00 A X-PLOR>ATOM 486 C3' CYT 15 -2.301 5.093 -3.697 1.00 0.00 A X-PLOR>ATOM 487 H3' CYT 15 -1.322 4.772 -1.784 1.00 0.00 A X-PLOR>ATOM 488 O3' CYT 15 -2.557 4.983 -4.412 1.00 0.00 A X-PLOR>ATOM 489 P CYT 16 -1.602 5.680 -5.974 1.00 0.00 A X-PLOR>ATOM 490 O1P CYT 16 -2.437 5.470 -6.900 1.00 0.00 A X-PLOR>ATOM 491 O2P CYT 16 -0.957 6.054 -5.663 1.00 0.00 A X-PLOR>ATOM 492 O5' CYT 16 -1.297 4.956 -6.022 1.00 0.00 A X-PLOR>ATOM 493 C5' CYT 16 -0.512 4.255 -6.193 1.00 0.00 A X-PLOR>ATOM 494 H5' CYT 16 -0.694 4.879 -4.766 1.00 0.00 A X-PLOR>ATOM 495 H5'' CYT 16 0.007 5.013 -4.568 1.00 0.00 A X-PLOR>ATOM 496 C4' CYT 16 -0.685 2.475 -6.406 1.00 0.00 A X-PLOR>ATOM 497 H4' CYT 16 -1.062 3.191 -4.659 1.00 0.00 A X-PLOR>ATOM 498 O4' CYT 16 -0.320 3.234 -6.084 1.00 0.00 A X-PLOR>ATOM 499 C1' CYT 16 -0.236 2.106 -5.317 1.00 0.00 A X-PLOR>ATOM 500 H1' CYT 16 -0.796 2.435 -4.640 1.00 0.00 A X-PLOR>ATOM 501 N1 CYT 16 -0.858 2.235 -3.265 1.00 0.00 A X-PLOR>ATOM 502 C6 CYT 16 -0.901 3.829 -3.507 1.00 0.00 A X-PLOR>ATOM 503 H6 CYT 16 -0.948 3.261 -3.634 1.00 0.00 A X-PLOR>ATOM 504 C2 CYT 16 -1.371 2.052 -4.014 1.00 0.00 A X-PLOR>ATOM 505 O2 CYT 16 -1.163 0.357 -3.513 1.00 0.00 A X-PLOR>ATOM 506 N3 CYT 16 -0.409 2.062 -2.598 1.00 0.00 A X-PLOR>ATOM 507 C4 CYT 16 -0.359 3.662 -1.383 1.00 0.00 A X-PLOR>ATOM 508 N4 CYT 16 0.536 3.304 -0.153 1.00 0.00 A X-PLOR>ATOM 509 H41 CYT 16 -0.004 1.801 0.077 1.00 0.00 A X-PLOR>ATOM 510 H42 CYT 16 0.701 1.874 0.018 1.00 0.00 A X-PLOR>ATOM 511 C5 CYT 16 -0.840 3.852 -0.815 1.00 0.00 A X-PLOR>ATOM 512 H5 CYT 16 -0.158 3.149 -1.602 1.00 0.00 A X-PLOR>ATOM 513 C2' CYT 16 0.473 2.389 -5.257 1.00 0.00 A X-PLOR>ATOM 514 H2' CYT 16 0.155 1.239 -3.555 1.00 0.00 A X-PLOR>ATOM 515 O2' CYT 16 0.481 1.287 -4.826 1.00 0.00 A X-PLOR>ATOM 516 HO2' CYT 16 0.779 1.246 -6.291 1.00 0.00 A X-PLOR>ATOM 517 C3' CYT 16 0.487 3.744 -4.440 1.00 0.00 A X-PLOR>ATOM 518 H3' CYT 16 -0.152 2.541 -4.445 1.00 0.00 A X-PLOR>ATOM 519 O3' CYT 16 1.170 3.351 -6.072 1.00 0.00 A X-PLOR>ATOM 520 P CYT 17 0.899 2.619 -7.363 1.00 0.00 A X-PLOR>ATOM 521 O1P CYT 17 0.734 3.434 -7.812 1.00 0.00 A X-PLOR>ATOM 522 O2P CYT 17 0.075 3.313 -7.565 1.00 0.00 A X-PLOR>ATOM 523 O5' CYT 17 1.355 2.098 -7.068 1.00 0.00 A X-PLOR>ATOM 524 C5' CYT 17 1.210 0.212 -6.577 1.00 0.00 A X-PLOR>ATOM 525 H5' CYT 17 1.505 2.401 -6.083 1.00 0.00 A X-PLOR>ATOM 526 H5'' CYT 17 2.021 1.548 -6.769 1.00 0.00 A X-PLOR>ATOM 527 C4' CYT 17 1.815 1.032 -6.176 1.00 0.00 A X-PLOR>ATOM 528 H4' CYT 17 1.407 1.108 -5.282 1.00 0.00 A X-PLOR>ATOM 529 O4' CYT 17 1.409 -0.756 -5.731 1.00 0.00 A X-PLOR>ATOM 530 C1' CYT 17 1.449 0.731 -4.956 1.00 0.00 A X-PLOR>ATOM 531 H1' CYT 17 1.568 0.011 -3.579 1.00 0.00 A X-PLOR>ATOM 532 N1 CYT 17 1.922 0.713 -3.088 1.00 0.00 A X-PLOR>ATOM 533 C6 CYT 17 0.977 1.583 -3.295 1.00 0.00 A X-PLOR>ATOM 534 H6 CYT 17 1.204 1.227 -3.126 1.00 0.00 A X-PLOR>ATOM 535 C2 CYT 17 1.278 0.657 -4.992 1.00 0.00 A X-PLOR>ATOM 536 O2 CYT 17 2.428 -0.932 -3.350 1.00 0.00 A X-PLOR>ATOM 537 N3 CYT 17 1.683 0.840 -1.603 1.00 0.00 A X-PLOR>ATOM 538 C4 CYT 17 2.300 2.761 -1.699 1.00 0.00 A X-PLOR>ATOM 539 N4 CYT 17 2.271 2.096 -0.176 1.00 0.00 A X-PLOR>ATOM 540 H41 CYT 17 1.102 1.427 -0.392 1.00 0.00 A X-PLOR>ATOM 541 H42 CYT 17 2.458 1.221 -0.428 1.00 0.00 A X-PLOR>ATOM 542 C5 CYT 17 2.003 2.977 -2.163 1.00 0.00 A X-PLOR>ATOM 543 H5 CYT 17 1.426 2.785 -1.871 1.00 0.00 A X-PLOR>ATOM 544 C2' CYT 17 2.228 -1.149 -5.302 1.00 0.00 A X-PLOR>ATOM 545 H2' CYT 17 2.379 -0.088 -3.775 1.00 0.00 A X-PLOR>ATOM 546 O2' CYT 17 2.566 0.023 -5.758 1.00 0.00 A X-PLOR>ATOM 547 HO2' CYT 17 2.151 -0.437 -5.570 1.00 0.00 A X-PLOR>ATOM 548 C3' CYT 17 2.849 0.619 -5.466 1.00 0.00 A X-PLOR>ATOM 549 H3' CYT 17 2.510 1.086 -3.767 1.00 0.00 A X-PLOR>ATOM 550 O3' CYT 17 2.606 -0.589 -6.340 1.00 0.00 A X-PLOR>ATOM 551 P URI 18 2.807 0.765 -7.515 1.00 0.00 A X-PLOR>ATOM 552 O1P URI 18 3.538 0.770 -8.407 1.00 0.00 A X-PLOR>ATOM 553 O2P URI 18 3.609 1.033 -8.100 1.00 0.00 A X-PLOR>ATOM 554 O5' URI 18 3.902 -0.935 -6.434 1.00 0.00 A X-PLOR>ATOM 555 C5' URI 18 4.264 -0.456 -6.831 1.00 0.00 A X-PLOR>ATOM 556 H5' URI 18 3.496 0.789 -5.774 1.00 0.00 A X-PLOR>ATOM 557 H5'' URI 18 4.028 -1.129 -6.037 1.00 0.00 A X-PLOR>ATOM 558 C4' URI 18 4.114 -2.093 -5.862 1.00 0.00 A X-PLOR>ATOM 559 H4' URI 18 4.738 -1.218 -5.577 1.00 0.00 A X-PLOR>ATOM 560 O4' URI 18 4.530 -1.365 -3.628 1.00 0.00 A X-PLOR>ATOM 561 C1' URI 18 4.741 -0.703 -4.716 1.00 0.00 A X-PLOR>ATOM 562 H1' URI 18 4.274 -2.341 -3.305 1.00 0.00 A X-PLOR>ATOM 563 N1 URI 18 4.539 -0.137 -4.015 1.00 0.00 A X-PLOR>ATOM 564 C6 URI 18 3.930 0.574 -3.300 1.00 0.00 A X-PLOR>ATOM 565 H6 URI 18 3.725 0.905 -2.530 1.00 0.00 A X-PLOR>ATOM 566 C2 URI 18 4.669 0.585 -3.182 1.00 0.00 A X-PLOR>ATOM 567 O2 URI 18 5.397 0.572 -3.369 1.00 0.00 A X-PLOR>ATOM 568 N3 URI 18 3.302 0.014 -0.506 1.00 0.00 A X-PLOR>ATOM 569 H3 URI 18 4.146 -0.934 -1.276 1.00 0.00 A X-PLOR>ATOM 570 C4 URI 18 4.061 2.008 -1.936 1.00 0.00 A X-PLOR>ATOM 571 O4 URI 18 4.611 1.854 -0.279 1.00 0.00 A X-PLOR>ATOM 572 C5 URI 18 4.406 2.122 -3.059 1.00 0.00 A X-PLOR>ATOM 573 H5 URI 18 3.482 2.490 -2.685 1.00 0.00 A X-PLOR>ATOM 574 C2' URI 18 4.763 -0.433 -4.111 1.00 0.00 A X-PLOR>ATOM 575 H2' URI 18 4.896 -1.004 -2.951 1.00 0.00 A X-PLOR>ATOM 576 O2' URI 18 4.501 -1.412 -3.947 1.00 0.00 A X-PLOR>ATOM 577 HO2' URI 18 4.977 -2.344 -5.100 1.00 0.00 A X-PLOR>ATOM 578 C3' URI 18 4.730 0.708 -5.033 1.00 0.00 A X-PLOR>ATOM 579 H3' URI 18 5.066 0.787 -4.510 1.00 0.00 A X-PLOR>ATOM 580 O3' URI 18 5.057 -0.517 -6.055 1.00 0.00 A X-PLOR>ATOM 581 P GUA 19 6.259 -0.887 -7.355 1.00 0.00 A X-PLOR>ATOM 582 O1P GUA 19 6.158 -0.969 -7.492 1.00 0.00 A X-PLOR>ATOM 583 O2P GUA 19 5.836 0.823 -7.071 1.00 0.00 A X-PLOR>ATOM 584 O5' GUA 19 6.492 -2.289 -5.716 1.00 0.00 A X-PLOR>ATOM 585 C5' GUA 19 7.498 -2.500 -5.375 1.00 0.00 A X-PLOR>ATOM 586 H5' GUA 19 5.507 -3.013 -4.837 1.00 0.00 A X-PLOR>ATOM 587 H5'' GUA 19 7.556 -0.937 -6.350 1.00 0.00 A X-PLOR>ATOM 588 C4' GUA 19 7.719 -2.407 -4.840 1.00 0.00 A X-PLOR>ATOM 589 H4' GUA 19 7.607 -2.010 -4.772 1.00 0.00 A X-PLOR>ATOM 590 O4' GUA 19 8.159 -0.756 -4.704 1.00 0.00 A X-PLOR>ATOM 591 C1' GUA 19 7.943 -1.216 -3.809 1.00 0.00 A X-PLOR>ATOM 592 H1' GUA 19 6.391 -2.071 -3.671 1.00 0.00 A X-PLOR>ATOM 593 N9 GUA 19 8.077 -1.147 -4.200 1.00 0.00 A X-PLOR>ATOM 594 C4 GUA 19 8.341 -2.928 -1.808 1.00 0.00 A X-PLOR>ATOM 595 N3 GUA 19 7.951 -0.291 -1.560 1.00 0.00 A X-PLOR>ATOM 596 C2 GUA 19 7.597 0.543 0.115 1.00 0.00 A X-PLOR>ATOM 597 N2 GUA 19 8.496 -1.057 0.064 1.00 0.00 A X-PLOR>ATOM 598 H21 GUA 19 8.128 -2.011 -0.105 1.00 0.00 A X-PLOR>ATOM 599 H22 GUA 19 7.706 -1.005 0.655 1.00 0.00 A X-PLOR>ATOM 600 N1 GUA 19 7.457 2.016 -0.136 1.00 0.00 A X-PLOR>ATOM 601 H1 GUA 19 6.510 1.631 0.436 1.00 0.00 A X-PLOR>ATOM 602 C6 GUA 19 7.902 1.368 -1.948 1.00 0.00 A X-PLOR>ATOM 603 O6 GUA 19 7.260 2.821 0.369 1.00 0.00 A X-PLOR>ATOM 604 C5 GUA 19 7.730 1.615 -2.271 1.00 0.00 A X-PLOR>ATOM 605 N7 GUA 19 7.411 1.093 -2.888 1.00 0.00 A X-PLOR>ATOM 606 C8 GUA 19 7.316 0.793 -3.212 1.00 0.00 A X-PLOR>ATOM 607 H8 GUA 19 6.421 0.178 -2.735 1.00 0.00 A X-PLOR>ATOM 608 C2' GUA 19 7.836 -1.702 -4.312 1.00 0.00 A X-PLOR>ATOM 609 H2' GUA 19 8.653 -1.861 -2.725 1.00 0.00 A X-PLOR>ATOM 610 O2' GUA 19 8.474 -1.976 -3.704 1.00 0.00 A X-PLOR>ATOM 611 HO2' GUA 19 8.953 -2.396 -3.500 1.00 0.00 A X-PLOR>ATOM 612 C3' GUA 19 7.093 -1.360 -3.891 1.00 0.00 A X-PLOR>ATOM 613 H3' GUA 19 7.616 -2.016 -3.561 1.00 0.00 A X-PLOR>ATOM 614 O3' GUA 19 8.286 -1.107 -5.474 1.00 0.00 A X-PLOR>ATOM 615 P CYT 20 9.684 -1.037 -5.317 1.00 0.00 A X-PLOR>ATOM 616 O1P CYT 20 9.314 -1.163 -6.774 1.00 0.00 A X-PLOR>ATOM 617 O2P CYT 20 10.201 -0.521 -6.296 1.00 0.00 A X-PLOR>ATOM 618 O5' CYT 20 9.183 -4.484 -3.312 1.00 0.00 A X-PLOR>ATOM 619 C5' CYT 20 10.062 -3.293 -3.701 1.00 0.00 A X-PLOR>ATOM 620 H5' CYT 20 9.346 -2.195 -3.219 1.00 0.00 A X-PLOR>ATOM 621 H5'' CYT 20 9.411 -3.474 -2.884 1.00 0.00 A X-PLOR>ATOM 622 C4' CYT 20 10.053 -3.902 -2.562 1.00 0.00 A X-PLOR>ATOM 623 H4' CYT 20 10.756 -3.294 -2.724 1.00 0.00 A X-PLOR>ATOM 624 O4' CYT 20 10.639 -1.732 -1.921 1.00 0.00 A X-PLOR>ATOM 625 C1' CYT 20 10.581 -2.601 -1.483 1.00 0.00 A X-PLOR>ATOM 626 H1' CYT 20 9.984 -0.900 -2.205 1.00 0.00 A X-PLOR>ATOM 627 N1 CYT 20 9.868 -2.076 -0.442 1.00 0.00 A X-PLOR>ATOM 628 C6 CYT 20 10.161 0.023 -2.707 1.00 0.00 A X-PLOR>ATOM 629 H6 CYT 20 9.278 -2.664 -1.393 1.00 0.00 A X-PLOR>ATOM 630 C2 CYT 20 9.309 -0.600 -0.954 1.00 0.00 A X-PLOR>ATOM 631 O2 CYT 20 9.669 -0.997 0.383 1.00 0.00 A X-PLOR>ATOM 632 N3 CYT 20 9.223 1.655 -0.351 1.00 0.00 A X-PLOR>ATOM 633 C4 CYT 20 9.273 2.075 -1.492 1.00 0.00 A X-PLOR>ATOM 634 N4 CYT 20 8.433 3.468 0.164 1.00 0.00 A X-PLOR>ATOM 635 H41 CYT 20 8.869 2.737 -1.259 1.00 0.00 A X-PLOR>ATOM 636 H42 CYT 20 7.405 2.367 0.660 1.00 0.00 A X-PLOR>ATOM 637 C5 CYT 20 9.246 0.626 -2.531 1.00 0.00 A X-PLOR>ATOM 638 H5 CYT 20 7.804 0.653 -2.305 1.00 0.00 A X-PLOR>ATOM 639 C2' CYT 20 11.007 -2.545 -1.604 1.00 0.00 A X-PLOR>ATOM 640 H2' CYT 20 11.073 0.425 -1.716 1.00 0.00 A X-PLOR>ATOM 641 O2' CYT 20 11.188 -0.345 -2.770 1.00 0.00 A X-PLOR>ATOM 642 HO2' CYT 20 10.765 -2.698 -2.179 1.00 0.00 A X-PLOR>ATOM 643 C3' CYT 20 11.388 -2.360 -3.056 1.00 0.00 A X-PLOR>ATOM 644 H3' CYT 20 11.093 -0.783 -2.273 1.00 0.00 A X-PLOR>ATOM 645 O3' CYT 20 11.869 -0.656 -3.190 1.00 0.00 A X-PLOR>ATOM 646 P CYT 21 13.096 -1.262 -4.247 1.00 0.00 A X-PLOR>ATOM 647 O1P CYT 21 13.142 -1.895 -3.196 1.00 0.00 A X-PLOR>ATOM 648 O2P CYT 21 13.206 -3.094 -3.515 1.00 0.00 A X-PLOR>ATOM 649 O5' CYT 21 13.707 -2.639 -2.556 1.00 0.00 A X-PLOR>ATOM 650 C5' CYT 21 12.884 -1.103 -2.270 1.00 0.00 A X-PLOR>ATOM 651 H5' CYT 21 11.768 -2.743 -2.278 1.00 0.00 A X-PLOR>ATOM 652 H5'' CYT 21 12.655 -2.060 -3.099 1.00 0.00 A X-PLOR>ATOM 653 C4' CYT 21 13.920 -0.920 -0.607 1.00 0.00 A X-PLOR>ATOM 654 H4' CYT 21 13.491 0.092 -2.155 1.00 0.00 A X-PLOR>ATOM 655 O4' CYT 21 12.557 1.449 -1.588 1.00 0.00 A X-PLOR>ATOM 656 C1' CYT 21 12.456 -1.295 0.425 1.00 0.00 A X-PLOR>ATOM 657 H1' CYT 21 12.136 0.981 0.735 1.00 0.00 A X-PLOR>ATOM 658 N1 CYT 21 11.949 -1.301 0.347 1.00 0.00 A X-PLOR>ATOM 659 C6 CYT 21 12.304 1.752 -1.466 1.00 0.00 A X-PLOR>ATOM 660 H6 CYT 21 11.223 -1.270 0.292 1.00 0.00 A X-PLOR>ATOM 661 C2 CYT 21 11.485 3.117 -0.197 1.00 0.00 A X-PLOR>ATOM 662 O2 CYT 21 12.470 1.481 0.589 1.00 0.00 A X-PLOR>ATOM 663 N3 CYT 21 11.787 1.662 -0.944 1.00 0.00 A X-PLOR>ATOM 664 C4 CYT 21 10.985 3.529 -1.070 1.00 0.00 A X-PLOR>ATOM 665 N4 CYT 21 10.915 3.820 -0.760 1.00 0.00 A X-PLOR>ATOM 666 H41 CYT 21 9.635 2.339 -0.879 1.00 0.00 A X-PLOR>ATOM 667 H42 CYT 21 10.438 3.505 -0.507 1.00 0.00 A X-PLOR>ATOM 668 C5 CYT 21 10.441 2.113 -2.060 1.00 0.00 A X-PLOR>ATOM 669 H5 CYT 21 10.171 0.653 -1.921 1.00 0.00 A X-PLOR>ATOM 670 C2' CYT 21 13.470 -0.842 0.582 1.00 0.00 A X-PLOR>ATOM 671 H2' CYT 21 12.305 -2.289 -0.533 1.00 0.00 A X-PLOR>ATOM 672 O2' CYT 21 12.853 -2.575 1.843 1.00 0.00 A X-PLOR>ATOM 673 HO2' CYT 21 13.141 -2.722 1.205 1.00 0.00 A X-PLOR>ATOM 674 H3' CYT 21 12.288 -1.262 -0.440 1.00 0.00 A X-PLOR>ATOM 675 C3' CYT 21 13.391 0.878 -1.902 1.00 0.00 A X-PLOR>ATOM 676 O3' CYT 21 13.365 1.670 -2.010 1.00 0.00 A X-PLOR>ATOM 677 H3T CYT 21 14.396 -1.017 -1.616 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 =9033.626 grad(E)=224.532 E(BOND)=2062.501 E(ANGL)=2931.314 | | E(DIHE)=0.000 E(IMPR)=1067.723 E(VDW )=121.452 E(CDIH)=139.990 | | E(NOE )=2476.392 E(PLAN)=234.252 | ------------------------------------------------------------------------------- X-PLOR>evaluate ($e_minus=$ener) EVALUATE: symbol $E_MINUS set to 9033.63 (real) X-PLOR>coordinates copy end COOR: selected main coordinates copied to comp X-PLOR>vector do (x=store7) (all) SELRPN: 677 atoms have been selected out of 677 X-PLOR>vector do (y=store8) (all) SELRPN: 677 atoms have been selected out of 677 X-PLOR>vector do (z=store9) (all) SELRPN: 677 atoms have been selected out of 677 X-PLOR>energy end NBONDS: found 17682 intra-atom interactions --------------- cycle= 2 -------------------------------------------------- | Etotal =28050.864 grad(E)=195.950 E(BOND)=2764.955 E(ANGL)=8841.200 | | E(DIHE)=0.000 E(IMPR)=1619.588 E(VDW )=184.641 E(CDIH)=1319.489 | | E(NOE )=13059.011 E(PLAN)=261.980 | ------------------------------------------------------------------------------- X-PLOR>evaluate ($e_plus=$ener) EVALUATE: symbol $E_PLUS set to 28050.9 (real) X-PLOR>if ($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 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 14937 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=20855.594 E(kin)=6348.672 temperature=3146.033 | | Etotal =14506.922 grad(E)=272.333 E(BOND)=2062.501 E(ANGL)=2931.314 | | E(DIHE)=0.000 E(IMPR)=1067.723 E(VDW )=135.120 E(CDIH)=5599.618 | | E(NOE )=2476.392 E(PLAN)=234.252 | ------------------------------------------------------------------------------- NBONDS: found 14947 intra-atom interactions NBONDS: found 14929 intra-atom interactions NBONDS: found 14959 intra-atom interactions NBONDS: found 14948 intra-atom interactions NBONDS: found 14961 intra-atom interactions NBONDS: found 14954 intra-atom interactions NBONDS: found 14967 intra-atom interactions NBONDS: found 14985 intra-atom interactions NBONDS: found 14991 intra-atom interactions NBONDS: found 15004 intra-atom interactions NBONDS: found 15013 intra-atom interactions NBONDS: found 15057 intra-atom interactions NBONDS: found 15030 intra-atom interactions NBONDS: found 15017 intra-atom interactions NBONDS: found 15073 intra-atom interactions NBONDS: found 15087 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=16696.451 E(kin)=6523.403 temperature=3232.620 | | Etotal =10173.048 grad(E)=206.720 E(BOND)=2114.613 E(ANGL)=3823.853 | | E(DIHE)=0.000 E(IMPR)=1049.143 E(VDW )=145.448 E(CDIH)=298.017 | | E(NOE )=2485.996 E(PLAN)=255.978 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.09580 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 2.00000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2900.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.893943 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.391615E-02 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 15126 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=16712.899 E(kin)=6523.403 temperature=3232.620 | | Etotal =10189.496 grad(E)=206.720 E(BOND)=2114.613 E(ANGL)=3823.853 | | E(DIHE)=0.000 E(IMPR)=1049.143 E(VDW )=161.896 E(CDIH)=298.017 | | E(NOE )=2485.996 E(PLAN)=255.978 | ------------------------------------------------------------------------------- NBONDS: found 15115 intra-atom interactions NBONDS: found 15119 intra-atom interactions NBONDS: found 15152 intra-atom interactions NBONDS: found 15140 intra-atom interactions NBONDS: found 15142 intra-atom interactions NBONDS: found 15123 intra-atom interactions NBONDS: found 15023 intra-atom interactions NBONDS: found 14856 intra-atom interactions NBONDS: found 14875 intra-atom interactions NBONDS: found 14878 intra-atom interactions NBONDS: found 14814 intra-atom interactions NBONDS: found 14760 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=15983.963 E(kin)=6059.936 temperature=3002.953 | | Etotal =9924.027 grad(E)=231.820 E(BOND)=1814.648 E(ANGL)=3337.978 | | E(DIHE)=0.000 E(IMPR)=1359.037 E(VDW )=153.136 E(CDIH)=377.641 | | E(NOE )=2690.050 E(PLAN)=191.538 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.03550 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 3.00000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2850.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.890930 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.447434E-02 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 14751 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=16001.280 E(kin)=6059.936 temperature=3002.953 | | Etotal =9941.344 grad(E)=231.820 E(BOND)=1814.648 E(ANGL)=3337.978 | | E(DIHE)=0.000 E(IMPR)=1359.037 E(VDW )=170.453 E(CDIH)=377.641 | | E(NOE )=2690.050 E(PLAN)=191.538 | ------------------------------------------------------------------------------- NBONDS: found 14747 intra-atom interactions NBONDS: found 14724 intra-atom interactions NBONDS: found 14670 intra-atom interactions NBONDS: found 14610 intra-atom interactions NBONDS: found 14502 intra-atom interactions NBONDS: found 14474 intra-atom interactions NBONDS: found 14439 intra-atom interactions NBONDS: found 14416 intra-atom interactions NBONDS: found 14394 intra-atom interactions NBONDS: found 14307 intra-atom interactions NBONDS: found 14263 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=15415.410 E(kin)=5920.912 temperature=2934.060 | | Etotal =9494.498 grad(E)=183.998 E(BOND)=1727.584 E(ANGL)=3089.201 | | E(DIHE)=0.000 E(IMPR)=1134.312 E(VDW )=163.512 E(CDIH)=477.129 | | E(NOE )=2689.871 E(PLAN)=212.889 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.02949 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 4.00000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2800.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.887927 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.511209E-02 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 14276 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=15433.948 E(kin)=5920.912 temperature=2934.060 | | Etotal =9513.036 grad(E)=183.999 E(BOND)=1727.584 E(ANGL)=3089.201 | | E(DIHE)=0.000 E(IMPR)=1134.312 E(VDW )=182.050 E(CDIH)=477.129 | | E(NOE )=2689.871 E(PLAN)=212.889 | ------------------------------------------------------------------------------- NBONDS: found 14303 intra-atom interactions NBONDS: found 14288 intra-atom interactions NBONDS: found 14260 intra-atom interactions NBONDS: found 14239 intra-atom interactions NBONDS: found 14069 intra-atom interactions NBONDS: found 13962 intra-atom interactions NBONDS: found 13905 intra-atom interactions NBONDS: found 13856 intra-atom interactions NBONDS: found 13794 intra-atom interactions NBONDS: found 13721 intra-atom interactions NBONDS: found 13696 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=15236.394 E(kin)=5833.145 temperature=2890.568 | | Etotal =9403.249 grad(E)=189.411 E(BOND)=1913.622 E(ANGL)=3138.673 | | E(DIHE)=0.000 E(IMPR)=1031.882 E(VDW )=171.225 E(CDIH)=460.470 | | E(NOE )=2456.595 E(PLAN)=230.782 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.03235 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 5.00000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2750.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.884934 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.584073E-02 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 13701 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=15255.775 E(kin)=5833.145 temperature=2890.568 | | Etotal =9422.630 grad(E)=189.411 E(BOND)=1913.622 E(ANGL)=3138.673 | | E(DIHE)=0.000 E(IMPR)=1031.882 E(VDW )=190.606 E(CDIH)=460.470 | | E(NOE )=2456.595 E(PLAN)=230.782 | ------------------------------------------------------------------------------- NBONDS: found 13711 intra-atom interactions NBONDS: found 13626 intra-atom interactions NBONDS: found 13562 intra-atom interactions NBONDS: found 13572 intra-atom interactions NBONDS: found 13548 intra-atom interactions NBONDS: found 13520 intra-atom interactions NBONDS: found 13537 intra-atom interactions NBONDS: found 13489 intra-atom interactions NBONDS: found 13534 intra-atom interactions NBONDS: found 13479 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=14858.843 E(kin)=5728.805 temperature=2838.864 | | Etotal =9130.037 grad(E)=183.330 E(BOND)=1938.142 E(ANGL)=3092.012 | | E(DIHE)=0.000 E(IMPR)=807.682 E(VDW )=178.157 E(CDIH)=351.655 | | E(NOE )=2571.186 E(PLAN)=191.203 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.03231 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 6.00000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2700.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.881951 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.667324E-02 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 13473 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=14878.958 E(kin)=5728.805 temperature=2838.864 | | Etotal =9150.152 grad(E)=183.330 E(BOND)=1938.142 E(ANGL)=3092.012 | | E(DIHE)=0.000 E(IMPR)=807.682 E(VDW )=198.272 E(CDIH)=351.655 | | E(NOE )=2571.186 E(PLAN)=191.203 | ------------------------------------------------------------------------------- NBONDS: found 13394 intra-atom interactions NBONDS: found 13338 intra-atom interactions NBONDS: found 13348 intra-atom interactions NBONDS: found 13350 intra-atom interactions NBONDS: found 13350 intra-atom interactions NBONDS: found 13257 intra-atom interactions NBONDS: found 13215 intra-atom interactions NBONDS: found 13214 intra-atom interactions NBONDS: found 13235 intra-atom interactions NBONDS: found 13181 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=14594.859 E(kin)=5625.822 temperature=2787.831 | | Etotal =8969.037 grad(E)=181.176 E(BOND)=1856.522 E(ANGL)=3066.756 | | E(DIHE)=0.000 E(IMPR)=835.999 E(VDW )=194.303 E(CDIH)=208.538 | | E(NOE )=2574.730 E(PLAN)=232.189 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.03253 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 7.00000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2650.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.878979 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.762440E-02 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 13158 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=14616.808 E(kin)=5625.822 temperature=2787.831 | | Etotal =8990.986 grad(E)=181.177 E(BOND)=1856.522 E(ANGL)=3066.756 | | E(DIHE)=0.000 E(IMPR)=835.999 E(VDW )=216.253 E(CDIH)=208.538 | | E(NOE )=2574.730 E(PLAN)=232.189 | ------------------------------------------------------------------------------- NBONDS: found 13057 intra-atom interactions NBONDS: found 13076 intra-atom interactions NBONDS: found 12982 intra-atom interactions NBONDS: found 12916 intra-atom interactions NBONDS: found 12859 intra-atom interactions NBONDS: found 12810 intra-atom interactions NBONDS: found 12759 intra-atom interactions NBONDS: found 12691 intra-atom interactions NBONDS: found 12624 intra-atom interactions NBONDS: found 12511 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=14353.297 E(kin)=5145.176 temperature=2549.651 | | Etotal =9208.121 grad(E)=193.310 E(BOND)=1884.127 E(ANGL)=3167.573 | | E(DIHE)=0.000 E(IMPR)=885.685 E(VDW )=201.235 E(CDIH)=247.438 | | E(NOE )=2565.580 E(PLAN)=256.483 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.962132 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 8.00000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2600.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.876016 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.871114E-02 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 12434 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=14376.054 E(kin)=5145.176 temperature=2549.651 | | Etotal =9230.878 grad(E)=193.309 E(BOND)=1884.127 E(ANGL)=3167.573 | | E(DIHE)=0.000 E(IMPR)=885.685 E(VDW )=223.991 E(CDIH)=247.438 | | E(NOE )=2565.580 E(PLAN)=256.483 | ------------------------------------------------------------------------------- NBONDS: found 12363 intra-atom interactions NBONDS: found 12348 intra-atom interactions NBONDS: found 12336 intra-atom interactions NBONDS: found 12336 intra-atom interactions NBONDS: found 12328 intra-atom interactions NBONDS: found 12278 intra-atom interactions NBONDS: found 12234 intra-atom interactions NBONDS: found 12191 intra-atom interactions NBONDS: found 12143 intra-atom interactions NBONDS: found 12134 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=14274.688 E(kin)=5355.630 temperature=2653.940 | | Etotal =8919.058 grad(E)=261.775 E(BOND)=1663.317 E(ANGL)=2932.142 | | E(DIHE)=0.000 E(IMPR)=1175.627 E(VDW )=214.528 E(CDIH)=207.168 | | E(NOE )=2481.494 E(PLAN)=244.782 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.02075 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 9.00000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2550.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.873063 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.995278E-02 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 12165 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=14298.859 E(kin)=5355.630 temperature=2653.940 | | Etotal =8943.229 grad(E)=261.775 E(BOND)=1663.317 E(ANGL)=2932.142 | | E(DIHE)=0.000 E(IMPR)=1175.627 E(VDW )=238.699 E(CDIH)=207.168 | | E(NOE )=2481.494 E(PLAN)=244.782 | ------------------------------------------------------------------------------- NBONDS: found 12115 intra-atom interactions NBONDS: found 12121 intra-atom interactions NBONDS: found 12125 intra-atom interactions NBONDS: found 12136 intra-atom interactions NBONDS: found 12152 intra-atom interactions NBONDS: found 12161 intra-atom interactions NBONDS: found 12109 intra-atom interactions NBONDS: found 12106 intra-atom interactions NBONDS: found 12059 intra-atom interactions NBONDS: found 12057 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=13856.891 E(kin)=5100.490 temperature=2527.507 | | Etotal =8756.401 grad(E)=201.788 E(BOND)=1882.786 E(ANGL)=3009.933 | | E(DIHE)=0.000 E(IMPR)=948.807 E(VDW )=244.647 E(CDIH)=170.471 | | E(NOE )=2301.235 E(PLAN)=198.521 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.991179 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 10.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2500.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.870120 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.113714E-01 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 12049 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=13884.594 E(kin)=5100.490 temperature=2527.507 | | Etotal =8784.105 grad(E)=201.791 E(BOND)=1882.786 E(ANGL)=3009.933 | | E(DIHE)=0.000 E(IMPR)=948.807 E(VDW )=272.351 E(CDIH)=170.471 | | E(NOE )=2301.235 E(PLAN)=198.521 | ------------------------------------------------------------------------------- NBONDS: found 12060 intra-atom interactions NBONDS: found 12040 intra-atom interactions NBONDS: found 12001 intra-atom interactions NBONDS: found 11910 intra-atom interactions NBONDS: found 11914 intra-atom interactions NBONDS: found 11838 intra-atom interactions NBONDS: found 11903 intra-atom interactions NBONDS: found 11920 intra-atom interactions NBONDS: found 11836 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=13807.673 E(kin)=5121.193 temperature=2537.766 | | Etotal =8686.480 grad(E)=185.797 E(BOND)=1674.064 E(ANGL)=2788.839 | | E(DIHE)=0.000 E(IMPR)=985.570 E(VDW )=256.826 E(CDIH)=157.638 | | E(NOE )=2547.549 E(PLAN)=275.994 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01511 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 11.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2450.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.867187 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.129922E-01 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 11816 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=13836.680 E(kin)=5121.193 temperature=2537.766 | | Etotal =8715.487 grad(E)=185.799 E(BOND)=1674.064 E(ANGL)=2788.839 | | E(DIHE)=0.000 E(IMPR)=985.570 E(VDW )=285.833 E(CDIH)=157.638 | | E(NOE )=2547.549 E(PLAN)=275.994 | ------------------------------------------------------------------------------- NBONDS: found 11770 intra-atom interactions NBONDS: found 11784 intra-atom interactions NBONDS: found 11741 intra-atom interactions NBONDS: found 11677 intra-atom interactions NBONDS: found 11601 intra-atom interactions NBONDS: found 11545 intra-atom interactions NBONDS: found 11482 intra-atom interactions NBONDS: found 11467 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=13424.138 E(kin)=4908.328 temperature=2432.283 | | Etotal =8515.810 grad(E)=188.072 E(BOND)=1707.069 E(ANGL)=2366.419 | | E(DIHE)=0.000 E(IMPR)=1077.640 E(VDW )=253.728 E(CDIH)=174.431 | | E(NOE )=2672.547 E(PLAN)=263.976 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.992768 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 12.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2400.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.864265 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.148440E-01 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 11486 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=13452.697 E(kin)=4908.328 temperature=2432.283 | | Etotal =8544.369 grad(E)=188.072 E(BOND)=1707.069 E(ANGL)=2366.419 | | E(DIHE)=0.000 E(IMPR)=1077.640 E(VDW )=282.287 E(CDIH)=174.431 | | E(NOE )=2672.547 E(PLAN)=263.976 | ------------------------------------------------------------------------------- NBONDS: found 11462 intra-atom interactions NBONDS: found 11494 intra-atom interactions NBONDS: found 11419 intra-atom interactions NBONDS: found 11306 intra-atom interactions NBONDS: found 11346 intra-atom interactions NBONDS: found 11390 intra-atom interactions NBONDS: found 11416 intra-atom interactions NBONDS: found 11373 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=13194.545 E(kin)=4888.161 temperature=2422.289 | | Etotal =8306.384 grad(E)=171.062 E(BOND)=1551.873 E(ANGL)=2630.685 | | E(DIHE)=0.000 E(IMPR)=932.488 E(VDW )=287.015 E(CDIH)=157.169 | | E(NOE )=2483.180 E(PLAN)=263.974 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00929 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 13.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2350.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.861351 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.169598E-01 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 11384 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=13226.822 E(kin)=4888.161 temperature=2422.289 | | Etotal =8338.662 grad(E)=171.065 E(BOND)=1551.873 E(ANGL)=2630.685 | | E(DIHE)=0.000 E(IMPR)=932.488 E(VDW )=319.292 E(CDIH)=157.169 | | E(NOE )=2483.180 E(PLAN)=263.974 | ------------------------------------------------------------------------------- NBONDS: found 11347 intra-atom interactions NBONDS: found 11375 intra-atom interactions NBONDS: found 11446 intra-atom interactions NBONDS: found 11419 intra-atom interactions NBONDS: found 11437 intra-atom interactions NBONDS: found 11385 intra-atom interactions NBONDS: found 11470 intra-atom interactions NBONDS: found 11489 intra-atom interactions NBONDS: found 11471 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=13034.003 E(kin)=4725.419 temperature=2341.644 | | Etotal =8308.584 grad(E)=186.404 E(BOND)=1566.054 E(ANGL)=2689.836 | | E(DIHE)=0.000 E(IMPR)=1014.872 E(VDW )=331.334 E(CDIH)=171.907 | | E(NOE )=2322.516 E(PLAN)=212.063 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.996444 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 14.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2300.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.858448 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.193772E-01 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 11480 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=13071.408 E(kin)=4725.419 temperature=2341.644 | | Etotal =8345.988 grad(E)=186.408 E(BOND)=1566.054 E(ANGL)=2689.836 | | E(DIHE)=0.000 E(IMPR)=1014.872 E(VDW )=368.739 E(CDIH)=171.907 | | E(NOE )=2322.516 E(PLAN)=212.063 | ------------------------------------------------------------------------------- NBONDS: found 11438 intra-atom interactions NBONDS: found 11359 intra-atom interactions NBONDS: found 11279 intra-atom interactions NBONDS: found 11259 intra-atom interactions NBONDS: found 11232 intra-atom interactions NBONDS: found 11225 intra-atom interactions NBONDS: found 11224 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=12817.440 E(kin)=4697.990 temperature=2328.051 | | Etotal =8119.451 grad(E)=169.069 E(BOND)=1349.718 E(ANGL)=2672.624 | | E(DIHE)=0.000 E(IMPR)=856.307 E(VDW )=349.455 E(CDIH)=230.962 | | E(NOE )=2445.892 E(PLAN)=214.493 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01220 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 15.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2250.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.855555 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.221391E-01 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 11272 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=12856.998 E(kin)=4697.990 temperature=2328.051 | | Etotal =8159.008 grad(E)=169.068 E(BOND)=1349.718 E(ANGL)=2672.624 | | E(DIHE)=0.000 E(IMPR)=856.307 E(VDW )=389.013 E(CDIH)=230.962 | | E(NOE )=2445.892 E(PLAN)=214.493 | ------------------------------------------------------------------------------- NBONDS: found 11345 intra-atom interactions NBONDS: found 11363 intra-atom interactions NBONDS: found 11403 intra-atom interactions NBONDS: found 11388 intra-atom interactions NBONDS: found 11360 intra-atom interactions NBONDS: found 11315 intra-atom interactions NBONDS: found 11328 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=12661.580 E(kin)=4547.725 temperature=2253.589 | | Etotal =8113.855 grad(E)=166.451 E(BOND)=1466.285 E(ANGL)=2606.759 | | E(DIHE)=0.000 E(IMPR)=844.237 E(VDW )=385.974 E(CDIH)=163.444 | | E(NOE )=2410.077 E(PLAN)=237.079 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00160 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 16.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2200.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.852671 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.252947E-01 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 11357 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=12705.303 E(kin)=4547.725 temperature=2253.589 | | Etotal =8157.578 grad(E)=166.452 E(BOND)=1466.285 E(ANGL)=2606.759 | | E(DIHE)=0.000 E(IMPR)=844.237 E(VDW )=429.697 E(CDIH)=163.444 | | E(NOE )=2410.077 E(PLAN)=237.079 | ------------------------------------------------------------------------------- NBONDS: found 11323 intra-atom interactions NBONDS: found 11309 intra-atom interactions NBONDS: found 11348 intra-atom interactions NBONDS: found 11323 intra-atom interactions NBONDS: found 11291 intra-atom interactions NBONDS: found 11257 intra-atom interactions NBONDS: found 11241 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=12436.181 E(kin)=4495.272 temperature=2227.596 | | Etotal =7940.909 grad(E)=169.769 E(BOND)=1656.727 E(ANGL)=2452.182 | | E(DIHE)=0.000 E(IMPR)=829.173 E(VDW )=401.949 E(CDIH)=105.623 | | E(NOE )=2289.681 E(PLAN)=205.574 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01254 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 17.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2150.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.849797 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.289000E-01 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 11209 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=12481.489 E(kin)=4495.272 temperature=2227.596 | | Etotal =7986.217 grad(E)=169.767 E(BOND)=1656.727 E(ANGL)=2452.182 | | E(DIHE)=0.000 E(IMPR)=829.173 E(VDW )=447.258 E(CDIH)=105.623 | | E(NOE )=2289.681 E(PLAN)=205.574 | ------------------------------------------------------------------------------- NBONDS: found 11135 intra-atom interactions NBONDS: found 11039 intra-atom interactions NBONDS: found 10946 intra-atom interactions NBONDS: found 10874 intra-atom interactions NBONDS: found 10933 intra-atom interactions NBONDS: found 10887 intra-atom interactions NBONDS: found 10864 intra-atom interactions NBONDS: found 10886 intra-atom interactions NBONDS: found 10887 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=11907.687 E(kin)=4412.233 temperature=2186.447 | | Etotal =7495.454 grad(E)=166.623 E(BOND)=1436.605 E(ANGL)=2478.693 | | E(DIHE)=0.000 E(IMPR)=709.192 E(VDW )=411.472 E(CDIH)=210.767 | | E(NOE )=2062.983 E(PLAN)=185.742 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01695 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 18.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2100.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.846932 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.330193E-01 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 10877 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=11953.851 E(kin)=4412.233 temperature=2186.447 | | Etotal =7541.618 grad(E)=166.626 E(BOND)=1436.605 E(ANGL)=2478.693 | | E(DIHE)=0.000 E(IMPR)=709.192 E(VDW )=457.636 E(CDIH)=210.767 | | E(NOE )=2062.983 E(PLAN)=185.742 | ------------------------------------------------------------------------------- NBONDS: found 10839 intra-atom interactions NBONDS: found 10875 intra-atom interactions NBONDS: found 10845 intra-atom interactions NBONDS: found 10826 intra-atom interactions NBONDS: found 10802 intra-atom interactions NBONDS: found 10749 intra-atom interactions NBONDS: found 10706 intra-atom interactions NBONDS: found 10646 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=11693.579 E(kin)=4289.339 temperature=2125.548 | | Etotal =7404.240 grad(E)=153.835 E(BOND)=1410.806 E(ANGL)=2172.331 | | E(DIHE)=0.000 E(IMPR)=817.867 E(VDW )=417.533 E(CDIH)=157.908 | | E(NOE )=2177.252 E(PLAN)=250.543 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01217 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 19.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2050.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.844078 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.377257E-01 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 10665 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=11740.250 E(kin)=4289.339 temperature=2125.548 | | Etotal =7450.911 grad(E)=153.832 E(BOND)=1410.806 E(ANGL)=2172.331 | | E(DIHE)=0.000 E(IMPR)=817.867 E(VDW )=464.204 E(CDIH)=157.908 | | E(NOE )=2177.252 E(PLAN)=250.543 | ------------------------------------------------------------------------------- NBONDS: found 10694 intra-atom interactions NBONDS: found 10679 intra-atom interactions NBONDS: found 10729 intra-atom interactions NBONDS: found 10780 intra-atom interactions NBONDS: found 10740 intra-atom interactions NBONDS: found 10671 intra-atom interactions NBONDS: found 10676 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=11573.786 E(kin)=4054.671 temperature=2009.260 | | Etotal =7519.115 grad(E)=161.635 E(BOND)=1473.503 E(ANGL)=2209.303 | | E(DIHE)=0.000 E(IMPR)=780.534 E(VDW )=481.752 E(CDIH)=101.990 | | E(NOE )=2214.293 E(PLAN)=257.739 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.980127 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 20.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2000.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.841233 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.431028E-01 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 10657 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=11627.843 E(kin)=4054.671 temperature=2009.260 | | Etotal =7573.172 grad(E)=161.637 E(BOND)=1473.503 E(ANGL)=2209.303 | | E(DIHE)=0.000 E(IMPR)=780.534 E(VDW )=535.809 E(CDIH)=101.990 | | E(NOE )=2214.293 E(PLAN)=257.739 | ------------------------------------------------------------------------------- NBONDS: found 10618 intra-atom interactions NBONDS: found 10611 intra-atom interactions NBONDS: found 10611 intra-atom interactions NBONDS: found 10634 intra-atom interactions NBONDS: found 10606 intra-atom interactions NBONDS: found 10566 intra-atom interactions NBONDS: found 10541 intra-atom interactions NBONDS: found 10525 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=11385.290 E(kin)=4027.123 temperature=1995.609 | | Etotal =7358.167 grad(E)=156.807 E(BOND)=1370.055 E(ANGL)=2107.064 | | E(DIHE)=0.000 E(IMPR)=762.658 E(VDW )=511.567 E(CDIH)=122.731 | | E(NOE )=2227.887 E(PLAN)=256.205 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.997804 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 21.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1950.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.838397 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.492465E-01 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 10495 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=11442.476 E(kin)=4027.123 temperature=1995.609 | | Etotal =7415.353 grad(E)=156.805 E(BOND)=1370.055 E(ANGL)=2107.064 | | E(DIHE)=0.000 E(IMPR)=762.658 E(VDW )=568.753 E(CDIH)=122.731 | | E(NOE )=2227.887 E(PLAN)=256.205 | ------------------------------------------------------------------------------- NBONDS: found 10390 intra-atom interactions NBONDS: found 10407 intra-atom interactions NBONDS: found 10322 intra-atom interactions NBONDS: found 10284 intra-atom interactions NBONDS: found 10260 intra-atom interactions NBONDS: found 10274 intra-atom interactions NBONDS: found 10300 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=11294.203 E(kin)=3999.485 temperature=1981.913 | | Etotal =7294.719 grad(E)=151.389 E(BOND)=1265.668 E(ANGL)=2102.440 | | E(DIHE)=0.000 E(IMPR)=678.789 E(VDW )=500.879 E(CDIH)=134.232 | | E(NOE )=2397.925 E(PLAN)=214.786 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01637 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 22.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1900.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.835571 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.562658E-01 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 10275 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=11350.105 E(kin)=3999.485 temperature=1981.913 | | Etotal =7350.620 grad(E)=151.394 E(BOND)=1265.668 E(ANGL)=2102.440 | | E(DIHE)=0.000 E(IMPR)=678.789 E(VDW )=556.781 E(CDIH)=134.232 | | E(NOE )=2397.925 E(PLAN)=214.786 | ------------------------------------------------------------------------------- NBONDS: found 10315 intra-atom interactions NBONDS: found 10294 intra-atom interactions NBONDS: found 10279 intra-atom interactions NBONDS: found 10240 intra-atom interactions NBONDS: found 10224 intra-atom interactions NBONDS: found 10248 intra-atom interactions NBONDS: found 10205 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=11267.330 E(kin)=3795.541 temperature=1880.850 | | Etotal =7471.789 grad(E)=153.747 E(BOND)=1292.889 E(ANGL)=2102.970 | | E(DIHE)=0.000 E(IMPR)=818.781 E(VDW )=539.314 E(CDIH)=181.807 | | E(NOE )=2279.257 E(PLAN)=256.770 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.989921 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 23.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1850.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.832755 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.642856E-01 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 10177 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=11327.418 E(kin)=3795.541 temperature=1880.850 | | Etotal =7531.877 grad(E)=153.747 E(BOND)=1292.889 E(ANGL)=2102.970 | | E(DIHE)=0.000 E(IMPR)=818.781 E(VDW )=599.402 E(CDIH)=181.807 | | E(NOE )=2279.257 E(PLAN)=256.770 | ------------------------------------------------------------------------------- NBONDS: found 10190 intra-atom interactions NBONDS: found 10122 intra-atom interactions NBONDS: found 10235 intra-atom interactions NBONDS: found 10231 intra-atom interactions NBONDS: found 10133 intra-atom interactions NBONDS: found 10123 intra-atom interactions NBONDS: found 10143 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=11080.575 E(kin)=3680.284 temperature=1823.735 | | Etotal =7400.291 grad(E)=158.124 E(BOND)=1268.293 E(ANGL)=2098.000 | | E(DIHE)=0.000 E(IMPR)=825.113 E(VDW )=600.004 E(CDIH)=137.025 | | E(NOE )=2194.414 E(PLAN)=277.441 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.985803 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 24.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1800.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.829948 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.734485E-01 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 10170 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=11147.606 E(kin)=3680.284 temperature=1823.735 | | Etotal =7467.323 grad(E)=158.126 E(BOND)=1268.293 E(ANGL)=2098.000 | | E(DIHE)=0.000 E(IMPR)=825.113 E(VDW )=667.035 E(CDIH)=137.025 | | E(NOE )=2194.414 E(PLAN)=277.441 | ------------------------------------------------------------------------------- NBONDS: found 10191 intra-atom interactions NBONDS: found 10175 intra-atom interactions NBONDS: found 10099 intra-atom interactions NBONDS: found 10137 intra-atom interactions NBONDS: found 10153 intra-atom interactions NBONDS: found 10130 intra-atom interactions NBONDS: found 10113 intra-atom interactions NBONDS: found 10115 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=10776.039 E(kin)=3636.358 temperature=1801.968 | | Etotal =7139.682 grad(E)=143.966 E(BOND)=1204.073 E(ANGL)=2061.057 | | E(DIHE)=0.000 E(IMPR)=706.491 E(VDW )=708.743 E(CDIH)=191.055 | | E(NOE )=2051.552 E(PLAN)=216.710 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00109 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 25.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1750.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.827150 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.839174E-01 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 10147 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=10855.584 E(kin)=3636.358 temperature=1801.968 | | Etotal =7219.227 grad(E)=143.981 E(BOND)=1204.073 E(ANGL)=2061.057 | | E(DIHE)=0.000 E(IMPR)=706.491 E(VDW )=788.288 E(CDIH)=191.055 | | E(NOE )=2051.552 E(PLAN)=216.710 | ------------------------------------------------------------------------------- NBONDS: found 10139 intra-atom interactions NBONDS: found 10111 intra-atom interactions NBONDS: found 10065 intra-atom interactions NBONDS: found 10058 intra-atom interactions NBONDS: found 10053 intra-atom interactions NBONDS: found 9992 intra-atom interactions NBONDS: found 9996 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=10721.428 E(kin)=3299.033 temperature=1634.809 | | Etotal =7422.395 grad(E)=154.364 E(BOND)=1227.579 E(ANGL)=2120.491 | | E(DIHE)=0.000 E(IMPR)=683.915 E(VDW )=751.234 E(CDIH)=169.706 | | E(NOE )=2237.888 E(PLAN)=231.582 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.934177 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 26.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1700.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.824362 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.958785E-01 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 10016 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=10805.525 E(kin)=3299.033 temperature=1634.809 | | Etotal =7506.492 grad(E)=154.368 E(BOND)=1227.579 E(ANGL)=2120.491 | | E(DIHE)=0.000 E(IMPR)=683.915 E(VDW )=835.331 E(CDIH)=169.706 | | E(NOE )=2237.888 E(PLAN)=231.582 | ------------------------------------------------------------------------------- NBONDS: found 10005 intra-atom interactions NBONDS: found 10006 intra-atom interactions NBONDS: found 9906 intra-atom interactions NBONDS: found 9916 intra-atom interactions NBONDS: found 9913 intra-atom interactions NBONDS: found 9931 intra-atom interactions NBONDS: found 9968 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=10686.435 E(kin)=3486.406 temperature=1727.661 | | Etotal =7200.029 grad(E)=141.046 E(BOND)=1184.994 E(ANGL)=2108.736 | | E(DIHE)=0.000 E(IMPR)=665.344 E(VDW )=765.759 E(CDIH)=179.155 | | E(NOE )=2074.477 E(PLAN)=221.564 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01627 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 27.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1650.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.821584 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.109545 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 9968 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=10771.886 E(kin)=3486.406 temperature=1727.661 | | Etotal =7285.480 grad(E)=141.042 E(BOND)=1184.994 E(ANGL)=2108.736 | | E(DIHE)=0.000 E(IMPR)=665.344 E(VDW )=851.210 E(CDIH)=179.155 | | E(NOE )=2074.477 E(PLAN)=221.564 | ------------------------------------------------------------------------------- NBONDS: found 10038 intra-atom interactions NBONDS: found 10021 intra-atom interactions NBONDS: found 9989 intra-atom interactions NBONDS: found 9966 intra-atom interactions NBONDS: found 9924 intra-atom interactions NBONDS: found 9908 intra-atom interactions NBONDS: found 9950 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=10620.672 E(kin)=3251.542 temperature=1611.276 | | Etotal =7369.130 grad(E)=143.373 E(BOND)=1098.549 E(ANGL)=1983.286 | | E(DIHE)=0.000 E(IMPR)=769.637 E(VDW )=841.328 E(CDIH)=207.867 | | E(NOE )=2239.891 E(PLAN)=228.572 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.976531 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 28.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1600.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.818815 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.125158 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 9942 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=10714.974 E(kin)=3251.542 temperature=1611.276 | | Etotal =7463.432 grad(E)=143.367 E(BOND)=1098.549 E(ANGL)=1983.286 | | E(DIHE)=0.000 E(IMPR)=769.637 E(VDW )=935.630 E(CDIH)=207.867 | | E(NOE )=2239.891 E(PLAN)=228.572 | ------------------------------------------------------------------------------- NBONDS: found 10042 intra-atom interactions NBONDS: found 10076 intra-atom interactions NBONDS: found 10149 intra-atom interactions NBONDS: found 10138 intra-atom interactions NBONDS: found 10166 intra-atom interactions NBONDS: found 10102 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=10480.932 E(kin)=3198.194 temperature=1584.839 | | Etotal =7282.739 grad(E)=142.914 E(BOND)=1189.161 E(ANGL)=1953.842 | | E(DIHE)=0.000 E(IMPR)=672.523 E(VDW )=959.522 E(CDIH)=156.400 | | E(NOE )=2137.812 E(PLAN)=213.479 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.990525 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 29.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1550.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.816055 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.142998 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 10102 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=10588.238 E(kin)=3198.194 temperature=1584.839 | | Etotal =7390.044 grad(E)=142.929 E(BOND)=1189.161 E(ANGL)=1953.842 | | E(DIHE)=0.000 E(IMPR)=672.523 E(VDW )=1066.828 E(CDIH)=156.400 | | E(NOE )=2137.812 E(PLAN)=213.479 | ------------------------------------------------------------------------------- NBONDS: found 10065 intra-atom interactions NBONDS: found 10094 intra-atom interactions NBONDS: found 10159 intra-atom interactions NBONDS: found 10239 intra-atom interactions NBONDS: found 10240 intra-atom interactions NBONDS: found 10209 intra-atom interactions NBONDS: found 10215 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=10397.246 E(kin)=2975.333 temperature=1474.403 | | Etotal =7421.913 grad(E)=139.712 E(BOND)=1043.980 E(ANGL)=1998.857 | | E(DIHE)=0.000 E(IMPR)=769.512 E(VDW )=1026.285 E(CDIH)=133.971 | | E(NOE )=2238.952 E(PLAN)=210.356 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.951227 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 30.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1500.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.813304 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.163380 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 10226 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=10512.000 E(kin)=2975.333 temperature=1474.403 | | Etotal =7536.667 grad(E)=139.714 E(BOND)=1043.980 E(ANGL)=1998.857 | | E(DIHE)=0.000 E(IMPR)=769.512 E(VDW )=1141.039 E(CDIH)=133.971 | | E(NOE )=2238.952 E(PLAN)=210.356 | ------------------------------------------------------------------------------- NBONDS: found 10156 intra-atom interactions NBONDS: found 10086 intra-atom interactions NBONDS: found 10095 intra-atom interactions NBONDS: found 10105 intra-atom interactions NBONDS: found 10181 intra-atom interactions NBONDS: found 10161 intra-atom interactions NBONDS: found 10112 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=10322.596 E(kin)=2964.740 temperature=1469.153 | | Etotal =7357.856 grad(E)=136.515 E(BOND)=1167.081 E(ANGL)=1806.427 | | E(DIHE)=0.000 E(IMPR)=661.763 E(VDW )=1108.913 E(CDIH)=123.875 | | E(NOE )=2253.169 E(PLAN)=236.628 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.979435 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 31.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1450.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.810563 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.186667 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 10127 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=10445.925 E(kin)=2964.740 temperature=1469.153 | | Etotal =7481.185 grad(E)=136.511 E(BOND)=1167.081 E(ANGL)=1806.427 | | E(DIHE)=0.000 E(IMPR)=661.763 E(VDW )=1232.242 E(CDIH)=123.875 | | E(NOE )=2253.169 E(PLAN)=236.628 | ------------------------------------------------------------------------------- NBONDS: found 10080 intra-atom interactions NBONDS: found 10074 intra-atom interactions NBONDS: found 10029 intra-atom interactions NBONDS: found 9998 intra-atom interactions NBONDS: found 9988 intra-atom interactions NBONDS: found 10000 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=10265.295 E(kin)=2886.649 temperature=1430.456 | | Etotal =7378.646 grad(E)=135.071 E(BOND)=1103.406 E(ANGL)=1763.179 | | E(DIHE)=0.000 E(IMPR)=764.178 E(VDW )=1179.857 E(CDIH)=100.740 | | E(NOE )=2202.959 E(PLAN)=264.327 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.986521 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 32.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1400.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.807831 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.213273 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 9983 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=10396.143 E(kin)=2886.649 temperature=1430.456 | | Etotal =7509.493 grad(E)=135.065 E(BOND)=1103.406 E(ANGL)=1763.179 | | E(DIHE)=0.000 E(IMPR)=764.178 E(VDW )=1310.704 E(CDIH)=100.740 | | E(NOE )=2202.959 E(PLAN)=264.327 | ------------------------------------------------------------------------------- NBONDS: found 10014 intra-atom interactions NBONDS: found 9932 intra-atom interactions NBONDS: found 9860 intra-atom interactions NBONDS: found 9800 intra-atom interactions NBONDS: found 9692 intra-atom interactions NBONDS: found 9677 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=10220.061 E(kin)=2832.741 temperature=1403.742 | | Etotal =7387.320 grad(E)=131.459 E(BOND)=1068.592 E(ANGL)=1661.618 | | E(DIHE)=0.000 E(IMPR)=745.512 E(VDW )=1189.102 E(CDIH)=107.400 | | E(NOE )=2325.237 E(PLAN)=289.858 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00267 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 33.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1350.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.805108 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.243672 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 9658 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=10352.544 E(kin)=2832.741 temperature=1403.742 | | Etotal =7519.803 grad(E)=131.447 E(BOND)=1068.592 E(ANGL)=1661.618 | | E(DIHE)=0.000 E(IMPR)=745.512 E(VDW )=1321.585 E(CDIH)=107.400 | | E(NOE )=2325.237 E(PLAN)=289.858 | ------------------------------------------------------------------------------- NBONDS: found 9664 intra-atom interactions NBONDS: found 9619 intra-atom interactions NBONDS: found 9572 intra-atom interactions NBONDS: found 9544 intra-atom interactions NBONDS: found 9487 intra-atom interactions NBONDS: found 9427 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=10183.491 E(kin)=2613.232 temperature=1294.966 | | Etotal =7570.258 grad(E)=136.451 E(BOND)=1082.353 E(ANGL)=1852.315 | | E(DIHE)=0.000 E(IMPR)=702.744 E(VDW )=1233.807 E(CDIH)=158.501 | | E(NOE )=2295.147 E(PLAN)=245.391 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.959234 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 34.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1300.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.802394 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.278404 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 9424 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=10320.727 E(kin)=2613.232 temperature=1294.966 | | Etotal =7707.494 grad(E)=136.443 E(BOND)=1082.353 E(ANGL)=1852.315 | | E(DIHE)=0.000 E(IMPR)=702.744 E(VDW )=1371.043 E(CDIH)=158.501 | | E(NOE )=2295.147 E(PLAN)=245.391 | ------------------------------------------------------------------------------- NBONDS: found 9392 intra-atom interactions NBONDS: found 9415 intra-atom interactions NBONDS: found 9492 intra-atom interactions NBONDS: found 9537 intra-atom interactions NBONDS: found 9528 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=10101.690 E(kin)=2528.546 temperature=1253.001 | | Etotal =7573.144 grad(E)=131.499 E(BOND)=922.796 E(ANGL)=1926.696 | | E(DIHE)=0.000 E(IMPR)=623.088 E(VDW )=1452.770 E(CDIH)=163.316 | | E(NOE )=2259.033 E(PLAN)=225.444 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.963847 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 35.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1250.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.799689 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.318086 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 9564 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=10263.763 E(kin)=2528.546 temperature=1253.001 | | Etotal =7735.217 grad(E)=131.508 E(BOND)=922.796 E(ANGL)=1926.696 | | E(DIHE)=0.000 E(IMPR)=623.088 E(VDW )=1614.843 E(CDIH)=163.316 | | E(NOE )=2259.033 E(PLAN)=225.444 | ------------------------------------------------------------------------------- NBONDS: found 9535 intra-atom interactions NBONDS: found 9467 intra-atom interactions NBONDS: found 9440 intra-atom interactions NBONDS: found 9431 intra-atom interactions NBONDS: found 9430 intra-atom interactions NBONDS: found 9409 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=10082.680 E(kin)=2493.788 temperature=1235.776 | | Etotal =7588.892 grad(E)=123.377 E(BOND)=1069.671 E(ANGL)=1755.583 | | E(DIHE)=0.000 E(IMPR)=635.064 E(VDW )=1580.319 E(CDIH)=130.737 | | E(NOE )=2196.516 E(PLAN)=221.002 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.988621 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 36.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1200.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.796994 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.363424 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 9394 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=10258.959 E(kin)=2493.788 temperature=1235.776 | | Etotal =7765.171 grad(E)=123.390 E(BOND)=1069.671 E(ANGL)=1755.583 | | E(DIHE)=0.000 E(IMPR)=635.064 E(VDW )=1756.597 E(CDIH)=130.737 | | E(NOE )=2196.516 E(PLAN)=221.002 | ------------------------------------------------------------------------------- NBONDS: found 9418 intra-atom interactions NBONDS: found 9393 intra-atom interactions NBONDS: found 9319 intra-atom interactions NBONDS: found 9290 intra-atom interactions NBONDS: found 9349 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=10018.286 E(kin)=2420.766 temperature=1199.591 | | Etotal =7597.520 grad(E)=127.249 E(BOND)=990.115 E(ANGL)=1726.390 | | E(DIHE)=0.000 E(IMPR)=614.660 E(VDW )=1668.475 E(CDIH)=145.469 | | E(NOE )=2233.359 E(PLAN)=219.052 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.999659 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 37.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1150.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.794308 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.415225 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 9330 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=10204.435 E(kin)=2420.766 temperature=1199.591 | | Etotal =7783.669 grad(E)=127.265 E(BOND)=990.115 E(ANGL)=1726.390 | | E(DIHE)=0.000 E(IMPR)=614.660 E(VDW )=1854.623 E(CDIH)=145.469 | | E(NOE )=2233.359 E(PLAN)=219.052 | ------------------------------------------------------------------------------- NBONDS: found 9364 intra-atom interactions NBONDS: found 9294 intra-atom interactions NBONDS: found 9236 intra-atom interactions NBONDS: found 9211 intra-atom interactions NBONDS: found 9192 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=10003.522 E(kin)=2364.673 temperature=1171.795 | | Etotal =7638.849 grad(E)=118.474 E(BOND)=983.695 E(ANGL)=1616.114 | | E(DIHE)=0.000 E(IMPR)=598.021 E(VDW )=1678.089 E(CDIH)=140.493 | | E(NOE )=2394.147 E(PLAN)=228.290 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01895 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 38.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1100.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.791630 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.474408 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 9225 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=10190.504 E(kin)=2364.673 temperature=1171.795 | | Etotal =7825.831 grad(E)=118.494 E(BOND)=983.695 E(ANGL)=1616.114 | | E(DIHE)=0.000 E(IMPR)=598.021 E(VDW )=1865.071 E(CDIH)=140.493 | | E(NOE )=2394.147 E(PLAN)=228.290 | ------------------------------------------------------------------------------- NBONDS: found 9274 intra-atom interactions NBONDS: found 9235 intra-atom interactions NBONDS: found 9236 intra-atom interactions NBONDS: found 9241 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=9875.149 E(kin)=2239.219 temperature=1109.627 | | Etotal =7635.931 grad(E)=118.379 E(BOND)=955.561 E(ANGL)=1610.862 | | E(DIHE)=0.000 E(IMPR)=650.137 E(VDW )=1778.773 E(CDIH)=144.743 | | E(NOE )=2213.906 E(PLAN)=281.948 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00875 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 39.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1050.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.788962 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.542028 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 9266 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=10072.276 E(kin)=2239.219 temperature=1109.627 | | Etotal =7833.057 grad(E)=118.391 E(BOND)=955.561 E(ANGL)=1610.862 | | E(DIHE)=0.000 E(IMPR)=650.137 E(VDW )=1975.900 E(CDIH)=144.743 | | E(NOE )=2213.906 E(PLAN)=281.948 | ------------------------------------------------------------------------------- NBONDS: found 9243 intra-atom interactions NBONDS: found 9303 intra-atom interactions NBONDS: found 9356 intra-atom interactions NBONDS: found 9357 intra-atom interactions NBONDS: found 9381 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=9914.348 E(kin)=2086.727 temperature=1034.061 | | Etotal =7827.621 grad(E)=114.146 E(BOND)=914.027 E(ANGL)=1630.898 | | E(DIHE)=0.000 E(IMPR)=633.239 E(VDW )=1962.234 E(CDIH)=104.750 | | E(NOE )=2290.649 E(PLAN)=291.824 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.984820 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 40.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1000.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.786303 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.619285 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 9394 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=10130.880 E(kin)=2086.727 temperature=1034.061 | | Etotal =8044.153 grad(E)=114.171 E(BOND)=914.027 E(ANGL)=1630.898 | | E(DIHE)=0.000 E(IMPR)=633.239 E(VDW )=2178.766 E(CDIH)=104.750 | | E(NOE )=2290.649 E(PLAN)=291.824 | ------------------------------------------------------------------------------- NBONDS: found 9347 intra-atom interactions NBONDS: found 9386 intra-atom interactions NBONDS: found 9381 intra-atom interactions NBONDS: found 9403 intra-atom interactions NBONDS: found 9461 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=9919.649 E(kin)=2036.995 temperature=1009.417 | | Etotal =7882.654 grad(E)=113.903 E(BOND)=842.620 E(ANGL)=1505.153 | | E(DIHE)=0.000 E(IMPR)=604.217 E(VDW )=2154.374 E(CDIH)=153.072 | | E(NOE )=2336.980 E(PLAN)=286.238 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00942 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 41.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 950.000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.783652 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.707555 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 9477 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=10158.106 E(kin)=2036.995 temperature=1009.417 | | Etotal =8121.111 grad(E)=113.917 E(BOND)=842.620 E(ANGL)=1505.153 | | E(DIHE)=0.000 E(IMPR)=604.217 E(VDW )=2392.830 E(CDIH)=153.072 | | E(NOE )=2336.980 E(PLAN)=286.238 | ------------------------------------------------------------------------------- NBONDS: found 9441 intra-atom interactions NBONDS: found 9376 intra-atom interactions NBONDS: found 9297 intra-atom interactions NBONDS: found 9302 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=9894.439 E(kin)=1951.014 temperature=966.809 | | Etotal =7943.426 grad(E)=109.641 E(BOND)=839.020 E(ANGL)=1573.455 | | E(DIHE)=0.000 E(IMPR)=548.352 E(VDW )=2247.126 E(CDIH)=142.711 | | E(NOE )=2329.513 E(PLAN)=263.249 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01769 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 42.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 900.000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.781011 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.808405 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 9341 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=10143.280 E(kin)=1951.014 temperature=966.809 | | Etotal =8192.266 grad(E)=109.640 E(BOND)=839.020 E(ANGL)=1573.455 | | E(DIHE)=0.000 E(IMPR)=548.352 E(VDW )=2495.966 E(CDIH)=142.711 | | E(NOE )=2329.513 E(PLAN)=263.249 | ------------------------------------------------------------------------------- NBONDS: found 9373 intra-atom interactions NBONDS: found 9329 intra-atom interactions NBONDS: found 9307 intra-atom interactions NBONDS: found 9321 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=9941.885 E(kin)=1827.745 temperature=905.724 | | Etotal =8114.140 grad(E)=106.074 E(BOND)=778.830 E(ANGL)=1476.651 | | E(DIHE)=0.000 E(IMPR)=611.735 E(VDW )=2302.286 E(CDIH)=154.368 | | E(NOE )=2541.046 E(PLAN)=249.224 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00636 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 43.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 850.000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.778378 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.923631 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 9308 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=10195.551 E(kin)=1827.745 temperature=905.724 | | Etotal =8367.806 grad(E)=106.148 E(BOND)=778.830 E(ANGL)=1476.651 | | E(DIHE)=0.000 E(IMPR)=611.735 E(VDW )=2555.953 E(CDIH)=154.368 | | E(NOE )=2541.046 E(PLAN)=249.224 | ------------------------------------------------------------------------------- NBONDS: found 9310 intra-atom interactions NBONDS: found 9296 intra-atom interactions NBONDS: found 9279 intra-atom interactions NBONDS: found 9221 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=9958.655 E(kin)=1715.779 temperature=850.241 | | Etotal =8242.876 grad(E)=102.090 E(BOND)=845.676 E(ANGL)=1427.136 | | E(DIHE)=0.000 E(IMPR)=663.391 E(VDW )=2410.965 E(CDIH)=136.899 | | E(NOE )=2503.793 E(PLAN)=255.015 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00028 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 44.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 800.000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.775755 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 1.05528 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 9220 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=10224.925 E(kin)=1715.779 temperature=850.241 | | Etotal =8509.146 grad(E)=102.134 E(BOND)=845.676 E(ANGL)=1427.136 | | E(DIHE)=0.000 E(IMPR)=663.391 E(VDW )=2677.235 E(CDIH)=136.899 | | E(NOE )=2503.793 E(PLAN)=255.015 | ------------------------------------------------------------------------------- NBONDS: found 9206 intra-atom interactions NBONDS: found 9161 intra-atom interactions NBONDS: found 9146 intra-atom interactions NBONDS: found 9070 intra-atom interactions NBONDS: found 9123 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=10036.247 E(kin)=1698.966 temperature=841.909 | | Etotal =8337.281 grad(E)=96.808 E(BOND)=716.216 E(ANGL)=1431.580 | | E(DIHE)=0.000 E(IMPR)=616.871 E(VDW )=2496.944 E(CDIH)=189.287 | | E(NOE )=2606.502 E(PLAN)=279.881 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.05239 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 45.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 750.000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.773140 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 1.20569 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 9120 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=10310.675 E(kin)=1698.966 temperature=841.909 | | Etotal =8611.709 grad(E)=96.813 E(BOND)=716.216 E(ANGL)=1431.580 | | E(DIHE)=0.000 E(IMPR)=616.871 E(VDW )=2771.373 E(CDIH)=189.287 | | E(NOE )=2606.502 E(PLAN)=279.881 | ------------------------------------------------------------------------------- NBONDS: found 9140 intra-atom interactions NBONDS: found 9093 intra-atom interactions NBONDS: found 9094 intra-atom interactions NBONDS: found 9077 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=10126.006 E(kin)=1535.090 temperature=760.702 | | Etotal =8590.915 grad(E)=96.129 E(BOND)=790.312 E(ANGL)=1420.602 | | E(DIHE)=0.000 E(IMPR)=646.800 E(VDW )=2586.640 E(CDIH)=170.625 | | E(NOE )=2681.201 E(PLAN)=294.737 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01427 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 46.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 700.000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.770534 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 1.37755 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 9082 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=10409.492 E(kin)=1535.090 temperature=760.702 | | Etotal =8874.402 grad(E)=96.168 E(BOND)=790.312 E(ANGL)=1420.602 | | E(DIHE)=0.000 E(IMPR)=646.800 E(VDW )=2870.126 E(CDIH)=170.625 | | E(NOE )=2681.201 E(PLAN)=294.737 | ------------------------------------------------------------------------------- NBONDS: found 9030 intra-atom interactions NBONDS: found 9030 intra-atom interactions NBONDS: found 9015 intra-atom interactions NBONDS: found 9041 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=10095.743 E(kin)=1434.718 temperature=710.963 | | Etotal =8661.025 grad(E)=89.594 E(BOND)=622.603 E(ANGL)=1328.649 | | E(DIHE)=0.000 E(IMPR)=672.110 E(VDW )=2648.908 E(CDIH)=219.977 | | E(NOE )=2870.220 E(PLAN)=298.558 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01566 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 47.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 650.000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.767937 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 1.57389 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 9040 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=10384.209 E(kin)=1434.718 temperature=710.963 | | Etotal =8949.491 grad(E)=89.749 E(BOND)=622.603 E(ANGL)=1328.649 | | E(DIHE)=0.000 E(IMPR)=672.110 E(VDW )=2937.374 E(CDIH)=219.977 | | E(NOE )=2870.220 E(PLAN)=298.558 | ------------------------------------------------------------------------------- NBONDS: found 8993 intra-atom interactions NBONDS: found 8997 intra-atom interactions NBONDS: found 9007 intra-atom interactions NBONDS: found 8973 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=10164.702 E(kin)=1288.059 temperature=638.287 | | Etotal =8876.643 grad(E)=91.417 E(BOND)=697.921 E(ANGL)=1249.670 | | E(DIHE)=0.000 E(IMPR)=708.512 E(VDW )=2716.737 E(CDIH)=219.857 | | E(NOE )=2986.347 E(PLAN)=297.599 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.981980 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 48.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 600.000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.765348 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 1.79823 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 8975 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=10459.190 E(kin)=1288.059 temperature=638.287 | | Etotal =9171.131 grad(E)=91.422 E(BOND)=697.921 E(ANGL)=1249.670 | | E(DIHE)=0.000 E(IMPR)=708.512 E(VDW )=3011.225 E(CDIH)=219.857 | | E(NOE )=2986.347 E(PLAN)=297.599 | ------------------------------------------------------------------------------- NBONDS: found 8915 intra-atom interactions NBONDS: found 8917 intra-atom interactions NBONDS: found 8966 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=10258.086 E(kin)=1217.116 temperature=603.132 | | Etotal =9040.971 grad(E)=86.308 E(BOND)=616.614 E(ANGL)=1220.328 | | E(DIHE)=0.000 E(IMPR)=735.806 E(VDW )=2872.748 E(CDIH)=228.993 | | E(NOE )=3053.143 E(PLAN)=313.338 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00522 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 49.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 550.000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.762769 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 2.05454 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 8939 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=10570.327 E(kin)=1217.116 temperature=603.132 | | Etotal =9353.211 grad(E)=86.320 E(BOND)=616.614 E(ANGL)=1220.328 | | E(DIHE)=0.000 E(IMPR)=735.806 E(VDW )=3184.988 E(CDIH)=228.993 | | E(NOE )=3053.143 E(PLAN)=313.338 | ------------------------------------------------------------------------------- NBONDS: found 8865 intra-atom interactions NBONDS: found 8878 intra-atom interactions NBONDS: found 8911 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=10342.329 E(kin)=1122.381 temperature=556.187 | | Etotal =9219.948 grad(E)=82.591 E(BOND)=667.638 E(ANGL)=1232.191 | | E(DIHE)=0.000 E(IMPR)=757.742 E(VDW )=2926.037 E(CDIH)=194.174 | | E(NOE )=3127.429 E(PLAN)=314.738 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01125 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 50.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 500.000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.760198 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 2.34738 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 8921 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=10658.484 E(kin)=1122.381 temperature=556.187 | | Etotal =9536.102 grad(E)=82.631 E(BOND)=667.638 E(ANGL)=1232.191 | | E(DIHE)=0.000 E(IMPR)=757.742 E(VDW )=3242.192 E(CDIH)=194.174 | | E(NOE )=3127.429 E(PLAN)=314.738 | ------------------------------------------------------------------------------- NBONDS: found 8899 intra-atom interactions NBONDS: found 8870 intra-atom interactions NBONDS: found 8859 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=10440.406 E(kin)=999.368 temperature=495.229 | | Etotal =9441.037 grad(E)=79.658 E(BOND)=657.827 E(ANGL)=1220.962 | | E(DIHE)=0.000 E(IMPR)=721.025 E(VDW )=3169.099 E(CDIH)=218.495 | | E(NOE )=3134.730 E(PLAN)=318.898 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.990458 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 51.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 450.000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.757635 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 2.68196 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 8841 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=10784.298 E(kin)=999.368 temperature=495.229 | | Etotal =9784.929 grad(E)=79.705 E(BOND)=657.827 E(ANGL)=1220.962 | | E(DIHE)=0.000 E(IMPR)=721.025 E(VDW )=3512.991 E(CDIH)=218.495 | | E(NOE )=3134.730 E(PLAN)=318.898 | ------------------------------------------------------------------------------- NBONDS: found 8835 intra-atom interactions NBONDS: found 8874 intra-atom interactions NBONDS: found 8872 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=10578.420 E(kin)=945.682 temperature=468.625 | | Etotal =9632.737 grad(E)=72.102 E(BOND)=661.751 E(ANGL)=1199.999 | | E(DIHE)=0.000 E(IMPR)=710.716 E(VDW )=3335.605 E(CDIH)=200.055 | | E(NOE )=3197.848 E(PLAN)=326.763 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.04139 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 52.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 400.000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.755082 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 3.06423 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 8859 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=10939.570 E(kin)=945.682 temperature=468.625 | | Etotal =9993.888 grad(E)=72.113 E(BOND)=661.751 E(ANGL)=1199.999 | | E(DIHE)=0.000 E(IMPR)=710.716 E(VDW )=3696.756 E(CDIH)=200.055 | | E(NOE )=3197.848 E(PLAN)=326.763 | ------------------------------------------------------------------------------- NBONDS: found 8827 intra-atom interactions NBONDS: found 8754 intra-atom interactions NBONDS: found 8795 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=10741.495 E(kin)=819.660 temperature=406.176 | | Etotal =9921.835 grad(E)=70.739 E(BOND)=625.664 E(ANGL)=1092.274 | | E(DIHE)=0.000 E(IMPR)=865.898 E(VDW )=3386.599 E(CDIH)=205.740 | | E(NOE )=3415.201 E(PLAN)=330.459 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01544 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 53.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 350.000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.752537 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 3.50099 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 8789 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=11106.480 E(kin)=819.660 temperature=406.176 | | Etotal =10286.821 grad(E)=70.831 E(BOND)=625.664 E(ANGL)=1092.274 | | E(DIHE)=0.000 E(IMPR)=865.898 E(VDW )=3751.584 E(CDIH)=205.740 | | E(NOE )=3415.201 E(PLAN)=330.459 | ------------------------------------------------------------------------------- NBONDS: found 8764 intra-atom interactions NBONDS: found 8736 intra-atom interactions NBONDS: found 8719 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=10909.850 E(kin)=702.952 temperature=348.342 | | Etotal =10206.898 grad(E)=67.882 E(BOND)=674.619 E(ANGL)=1087.914 | | E(DIHE)=0.000 E(IMPR)=878.419 E(VDW )=3500.645 E(CDIH)=212.202 | | E(NOE )=3519.929 E(PLAN)=333.170 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.995263 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 54.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 300.000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.750000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 4.00000 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 8781 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=11285.140 E(kin)=702.952 temperature=348.342 | | Etotal =10582.188 grad(E)=67.983 E(BOND)=674.619 E(ANGL)=1087.914 | | E(DIHE)=0.000 E(IMPR)=878.419 E(VDW )=3875.935 E(CDIH)=212.202 | | E(NOE )=3519.929 E(PLAN)=333.170 | ------------------------------------------------------------------------------- NBONDS: found 8736 intra-atom interactions NBONDS: found 8712 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=11074.854 E(kin)=603.027 temperature=298.825 | | Etotal =10471.827 grad(E)=61.521 E(BOND)=650.575 E(ANGL)=1101.263 | | E(DIHE)=0.000 E(IMPR)=885.046 E(VDW )=3626.115 E(CDIH)=197.009 | | E(NOE )=3655.760 E(PLAN)=356.059 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.996084 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> 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 =9959.019 grad(E)=11.353 E(BOND)=465.968 E(ANGL)=870.078 | | E(DIHE)=0.000 E(IMPR)=808.879 E(VDW )=3638.649 E(CDIH)=209.028 | | E(NOE )=3613.574 E(PLAN)=352.842 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0000 ----------------------- | Etotal =9905.433 grad(E)=6.953 E(BOND)=461.103 E(ANGL)=846.018 | | E(DIHE)=0.000 E(IMPR)=809.118 E(VDW )=3618.134 E(CDIH)=209.993 | | E(NOE )=3607.373 E(PLAN)=353.694 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0000 ----------------------- | Etotal =9889.508 grad(E)=3.658 E(BOND)=462.413 E(ANGL)=849.290 | | E(DIHE)=0.000 E(IMPR)=796.893 E(VDW )=3601.581 E(CDIH)=210.813 | | E(NOE )=3614.151 E(PLAN)=354.369 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0001 ----------------------- | Etotal =9880.826 grad(E)=3.510 E(BOND)=464.268 E(ANGL)=848.376 | | E(DIHE)=0.000 E(IMPR)=791.034 E(VDW )=3604.969 E(CDIH)=210.162 | | E(NOE )=3609.955 E(PLAN)=352.061 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0000 ----------------------- | Etotal =9874.726 grad(E)=3.029 E(BOND)=467.696 E(ANGL)=846.225 | | E(DIHE)=0.000 E(IMPR)=790.518 E(VDW )=3612.395 E(CDIH)=209.169 | | E(NOE )=3597.798 E(PLAN)=350.926 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0001 ----------------------- | Etotal =9870.404 grad(E)=2.090 E(BOND)=468.199 E(ANGL)=842.408 | | E(DIHE)=0.000 E(IMPR)=788.322 E(VDW )=3622.009 E(CDIH)=210.133 | | E(NOE )=3589.135 E(PLAN)=350.198 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0000 ----------------------- | Etotal =9867.395 grad(E)=1.907 E(BOND)=466.730 E(ANGL)=844.254 | | E(DIHE)=0.000 E(IMPR)=785.932 E(VDW )=3622.744 E(CDIH)=210.304 | | E(NOE )=3587.433 E(PLAN)=349.999 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0001 ----------------------- | Etotal =9864.103 grad(E)=1.602 E(BOND)=470.373 E(ANGL)=846.120 | | E(DIHE)=0.000 E(IMPR)=785.985 E(VDW )=3622.552 E(CDIH)=208.623 | | E(NOE )=3581.150 E(PLAN)=349.302 | ------------------------------------------------------------------------------- --------------- cycle= 225 ------ stepsize= 0.0000 ----------------------- | Etotal =9861.542 grad(E)=1.612 E(BOND)=467.275 E(ANGL)=843.985 | | E(DIHE)=0.000 E(IMPR)=783.448 E(VDW )=3625.867 E(CDIH)=208.842 | | E(NOE )=3582.654 E(PLAN)=349.471 | ------------------------------------------------------------------------------- NBONDS: found 8743 intra-atom interactions --------------- cycle= 250 ------ stepsize= 0.0000 ----------------------- | Etotal =9858.997 grad(E)=1.519 E(BOND)=470.619 E(ANGL)=844.297 | | E(DIHE)=0.000 E(IMPR)=784.646 E(VDW )=3624.126 E(CDIH)=209.088 | | E(NOE )=3576.233 E(PLAN)=349.988 | ------------------------------------------------------------------------------- --------------- cycle= 275 ------ stepsize= 0.0000 ----------------------- | Etotal =9856.349 grad(E)=1.654 E(BOND)=468.601 E(ANGL)=840.172 | | E(DIHE)=0.000 E(IMPR)=782.091 E(VDW )=3633.698 E(CDIH)=208.218 | | E(NOE )=3573.743 E(PLAN)=349.827 | ------------------------------------------------------------------------------- --------------- cycle= 300 ------ stepsize= 0.0000 ----------------------- | Etotal =9854.311 grad(E)=1.504 E(BOND)=466.915 E(ANGL)=840.046 | | E(DIHE)=0.000 E(IMPR)=784.786 E(VDW )=3640.100 E(CDIH)=206.731 | | E(NOE )=3566.719 E(PLAN)=349.014 | ------------------------------------------------------------------------------- --------------- cycle= 325 ------ stepsize= 0.0000 ----------------------- | Etotal =9852.705 grad(E)=1.425 E(BOND)=466.830 E(ANGL)=839.921 | | E(DIHE)=0.000 E(IMPR)=783.174 E(VDW )=3638.650 E(CDIH)=206.307 | | E(NOE )=3568.696 E(PLAN)=349.128 | ------------------------------------------------------------------------------- --------------- cycle= 350 ------ stepsize= 0.0001 ----------------------- | Etotal =9851.085 grad(E)=1.449 E(BOND)=467.701 E(ANGL)=840.433 | | E(DIHE)=0.000 E(IMPR)=784.854 E(VDW )=3635.959 E(CDIH)=206.218 | | E(NOE )=3566.435 E(PLAN)=349.485 | ------------------------------------------------------------------------------- --------------- cycle= 375 ------ stepsize= 0.0000 ----------------------- | Etotal =9849.717 grad(E)=1.177 E(BOND)=467.900 E(ANGL)=840.850 | | E(DIHE)=0.000 E(IMPR)=783.152 E(VDW )=3638.763 E(CDIH)=206.257 | | E(NOE )=3563.549 E(PLAN)=349.246 | ------------------------------------------------------------------------------- --------------- cycle= 400 ------ stepsize= 0.0000 ----------------------- | Etotal =9848.055 grad(E)=1.179 E(BOND)=470.081 E(ANGL)=840.254 | | E(DIHE)=0.000 E(IMPR)=779.047 E(VDW )=3641.864 E(CDIH)=206.779 | | E(NOE )=3561.664 E(PLAN)=348.366 | ------------------------------------------------------------------------------- --------------- cycle= 425 ------ stepsize= 0.0000 ----------------------- | Etotal =9846.938 grad(E)=1.233 E(BOND)=470.549 E(ANGL)=841.538 | | E(DIHE)=0.000 E(IMPR)=777.714 E(VDW )=3644.459 E(CDIH)=207.050 | | E(NOE )=3557.380 E(PLAN)=348.248 | ------------------------------------------------------------------------------- NBONDS: found 8768 intra-atom interactions --------------- cycle= 450 ------ stepsize= 0.0001 ----------------------- | Etotal =9845.985 grad(E)=1.103 E(BOND)=470.453 E(ANGL)=842.352 | | E(DIHE)=0.000 E(IMPR)=775.564 E(VDW )=3649.935 E(CDIH)=207.518 | | E(NOE )=3552.184 E(PLAN)=347.979 | ------------------------------------------------------------------------------- --------------- cycle= 475 ------ stepsize= 0.0000 ----------------------- | Etotal =9844.685 grad(E)=1.164 E(BOND)=470.190 E(ANGL)=843.427 | | E(DIHE)=0.000 E(IMPR)=775.025 E(VDW )=3652.623 E(CDIH)=207.565 | | E(NOE )=3548.177 E(PLAN)=347.680 | ------------------------------------------------------------------------------- --------------- cycle= 500 ------ stepsize= 0.0001 ----------------------- | Etotal =9843.559 grad(E)=1.086 E(BOND)=471.701 E(ANGL)=842.328 | | E(DIHE)=0.000 E(IMPR)=771.446 E(VDW )=3654.018 E(CDIH)=207.759 | | E(NOE )=3548.857 E(PLAN)=347.451 | ------------------------------------------------------------------------------- --------------- cycle= 525 ------ stepsize= 0.0000 ----------------------- | Etotal =9842.749 grad(E)=0.783 E(BOND)=471.368 E(ANGL)=841.913 | | E(DIHE)=0.000 E(IMPR)=771.496 E(VDW )=3654.675 E(CDIH)=207.620 | | E(NOE )=3547.951 E(PLAN)=347.726 | ------------------------------------------------------------------------------- --------------- cycle= 550 ------ stepsize= 0.0000 ----------------------- | Etotal =9842.020 grad(E)=0.936 E(BOND)=471.993 E(ANGL)=842.327 | | E(DIHE)=0.000 E(IMPR)=770.540 E(VDW )=3653.001 E(CDIH)=207.571 | | E(NOE )=3548.527 E(PLAN)=348.060 | ------------------------------------------------------------------------------- --------------- cycle= 575 ------ stepsize= 0.0000 ----------------------- | Etotal =9841.385 grad(E)=0.645 E(BOND)=470.952 E(ANGL)=841.712 | | E(DIHE)=0.000 E(IMPR)=771.653 E(VDW )=3652.318 E(CDIH)=207.289 | | E(NOE )=3549.139 E(PLAN)=348.323 | ------------------------------------------------------------------------------- --------------- cycle= 600 ------ stepsize= 0.0000 ----------------------- | Etotal =9840.768 grad(E)=1.063 E(BOND)=470.913 E(ANGL)=842.622 | | E(DIHE)=0.000 E(IMPR)=772.189 E(VDW )=3649.155 E(CDIH)=206.649 | | E(NOE )=3550.620 E(PLAN)=348.621 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR>! Analyze and write out the final structure. X-PLOR> X-PLOR>print threshold=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. (A 1 C1' |A 1 C2' ) 1.476 1.528 -0.052 9.228 3350.720 (A 1 C2 |A 1 N2 ) 1.401 1.341 0.060 4.031 1110.000 (A 2 N9 |A 2 C4 ) 1.454 1.375 0.079 10.761 1734.375 (A 2 C4 |A 2 N3 ) 1.415 1.350 0.065 9.543 2265.306 (A 2 N3 |A 2 C2 ) 1.390 1.323 0.067 7.811 1734.375 (A 2 C2 |A 2 N2 ) 1.174 1.341 -0.167 31.040 1110.000 (A 2 N2 |A 2 H22 ) 1.147 1.010 0.137 26.448 1416.000 (A 2 N1 |A 2 H1 ) 1.097 1.010 0.087 10.663 1416.000 (A 2 C6 |A 2 C5 ) 1.676 1.419 0.257 73.305 1110.000 (A 2 C2' |A 2 C3' ) 1.458 1.525 -0.067 12.424 2769.190 (A 3 N1 |A 3 C2 ) 1.532 1.397 0.135 20.182 1110.000 (A 3 N1 |A 3 C6 ) 1.419 1.367 0.052 8.337 3083.333 (A 3 N3 |A 3 C4 ) 1.390 1.335 0.055 6.783 2265.306 (A 3 C4 |A 3 N4 ) 1.441 1.335 0.106 15.528 1370.370 (A 3 N4 |A 3 H42 ) 1.089 1.010 0.079 8.911 1416.000 (A 3 C4 |A 3 C5 ) 1.511 1.425 0.086 12.800 1734.375 (A 19 N9 |A 19 C4 ) 1.323 1.375 -0.052 4.601 1734.375 (A 19 C2 |A 19 N1 ) 1.318 1.373 -0.055 5.252 1734.375 (A 19 N2 |A 19 H22 ) 1.097 1.010 0.087 10.671 1416.000 (A 19 C6 |A 19 O6 ) 1.160 1.237 -0.077 8.192 1370.370 (A 19 C6 |A 19 C5 ) 1.315 1.419 -0.104 12.055 1110.000 (A 20 N1 |A 20 C2 ) 1.338 1.397 -0.059 3.901 1110.000 (A 21 N1 |A 21 C2 ) 1.332 1.397 -0.065 4.729 1110.000 (A 21 C4 |A 21 N4 ) 1.282 1.335 -0.053 3.922 1370.370 (A 21 N4 |A 21 H42 ) 1.069 1.010 0.059 4.995 1416.000 (A 21 C4 |A 21 C5 ) 1.358 1.425 -0.067 7.898 1734.375 Number of violations greater 0.050: 26 RMS deviation= 0.021 X-PLOR>evaluate ($rms_bond=$result) EVALUATE: symbol $RMS_BOND set to 0.205612E-01 (real) X-PLOR>evaluate ($v_bond=$violations) EVALUATE: symbol $V_BOND set to 26.0000 (real) X-PLOR>print threshold=5 angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. (A 1 C4' |A 1 O4' |A 1 C1' ) 104.470 109.600 -5.130 10.887 1357.996 (A 1 C4' |A 1 C3' |A 1 O3' ) 118.745 110.500 8.245 9.216 445.032 (A 1 C1' |A 1 C2' |A 1 C3' ) 96.127 101.500 -5.373 11.944 1357.996 (A 1 C1' |A 1 C2' |A 1 H2' ) 107.263 112.380 -5.117 7.977 1000.000 (A 1 C2 |A 1 N2 |A 1 H21 ) 136.185 120.000 16.185 8.379 105.000 (A 1 H21 |A 1 N2 |A 1 H22 ) 106.076 120.000 -13.924 6.201 105.000 (A 2 C4' |A 2 C3' |A 2 O3' ) 126.835 110.500 16.335 36.173 445.032 (A 2 C1' |A 2 N9 |A 2 C4 ) 131.998 126.500 5.498 5.993 650.874 (A 2 N2 |A 2 C2 |A 2 N1 ) 106.531 116.200 -9.669 12.810 449.866 (A 2 C2 |A 2 N2 |A 2 H21 ) 107.254 120.000 -12.746 5.196 105.000 (A 2 C2 |A 2 N2 |A 2 H22 ) 63.168 120.000 -56.832 103.306 105.000 (A 2 H21 |A 2 N2 |A 2 H22 ) 131.707 120.000 11.707 4.384 105.000 (A 2 C2' |A 2 C3' |A 2 O3' ) 97.260 111.000 -13.740 22.068 383.726 (A 2 C3' |A 2 C2' |A 2 O2' ) 107.973 113.300 -5.327 3.092 357.719 (A 2 C3' |A 2 C2' |A 2 H2' ) 104.211 111.410 -7.199 15.788 1000.000 (A 3 C5' |A 3 C4' |A 3 O4' ) 99.567 109.200 -9.633 15.863 561.212 (A 3 C5' |A 3 C4' |A 3 C3' ) 131.172 115.500 15.672 36.575 488.878 (A 3 C4' |A 3 C3' |A 3 O3' ) 120.132 110.500 9.632 12.576 445.032 (A 3 O4' |A 3 C1' |A 3 N1 ) 113.401 108.200 5.201 9.065 1099.976 (A 3 C1' |A 3 N1 |A 3 C6 ) 126.101 120.800 5.301 6.538 763.873 (A 3 C4 |A 3 N4 |A 3 H41 ) 112.066 120.000 -7.934 2.013 105.000 (A 3 C4 |A 3 N4 |A 3 H42 ) 143.921 120.000 23.921 18.303 105.000 (A 3 H41 |A 3 N4 |A 3 H42 ) 102.861 120.000 -17.139 9.396 105.000 (A 3 C2' |A 3 C3' |A 3 O3' ) 98.310 111.000 -12.690 18.825 383.726 (A 3 C2' |A 3 O2' |A 3 HO2') 101.895 107.300 -5.405 1.242 139.500 (A 4 C5' |A 4 C4' |A 4 C3' ) 121.908 115.500 6.408 6.115 488.878 (A 19 C4' |A 19 C3' |A 19 O3' ) 117.415 110.500 6.915 6.483 445.032 (A 19 C2 |A 19 N2 |A 19 H21 ) 114.766 120.000 -5.234 0.876 105.000 (A 19 C2 |A 19 N2 |A 19 H22 ) 134.882 120.000 14.882 7.084 105.000 (A 19 C2 |A 19 N1 |A 19 H1 ) 106.117 119.300 -13.183 5.558 105.000 (A 19 H21 |A 19 N2 |A 19 H22 ) 110.011 120.000 -9.989 3.192 105.000 (A 19 H1 |A 19 N1 |A 19 C6 ) 128.987 119.300 9.687 3.002 105.000 (A 20 C5' |A 20 C4' |A 20 C3' ) 123.367 115.500 7.867 9.216 488.878 (A 20 C4' |A 20 C3' |A 20 O3' ) 118.117 110.500 7.617 7.865 445.032 (A 20 C4 |A 20 N4 |A 20 H41 ) 126.827 120.000 6.827 1.491 105.000 (A 20 C4 |A 20 N4 |A 20 H42 ) 114.852 120.000 -5.148 0.848 105.000 (A 21 C5' |A 21 C4' |A 21 C3' ) 122.400 115.500 6.900 7.090 488.878 (A 21 C4 |A 21 N4 |A 21 H41 ) 106.061 120.000 -13.939 6.215 105.000 (A 21 C4 |A 21 N4 |A 21 H42 ) 93.743 120.000 -26.257 22.052 105.000 Number of violations greater 5.000: 39 RMS deviation= 2.756 X-PLOR>evaluate ($rms_angl=$result) EVALUATE: symbol $RMS_ANGL set to 2.75644 (real) X-PLOR>evaluate ($v_angl=$violations) EVALUATE: symbol $V_ANGL set to 39.0000 (real) X-PLOR>print threshold=15 dihedrals CODDIH: dihedral type-based parameters retrieved (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 15.000: 0 X-PLOR>evaluate ($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 (A 1 C1' |A 1 C4 |A 1 C8 |A 1 N9 ) 8.552 0.000 -8.552 53.474 2400.000 0 (A 1 N9 |A 1 C4 |A 1 C5 |A 1 N7 ) 5.620 0.000 -5.620 2.406 250.000 0 (A 1 C5 |A 1 N7 |A 1 C8 |A 1 N9 ) -7.473 0.000 7.473 4.253 250.000 0 (A 1 N7 |A 1 C8 |A 1 N9 |A 1 C4 ) 11.053 0.000 -11.053 9.304 250.000 0 (A 1 C8 |A 1 N9 |A 1 C4 |A 1 C5 ) -9.594 0.000 9.594 7.010 250.000 0 (A 1 N1 |A 1 C6 |A 1 C5 |A 1 C4 ) -6.716 0.000 6.716 3.435 250.000 0 (A 1 C6 |A 1 C5 |A 1 C4 |A 1 N3 ) 6.048 0.000 -6.048 2.786 250.000 0 (A 1 C8 |A 1 C4 |A 1 C5 |A 1 N1 ) 174.405 180.000 5.595 4.752 250.000 2 (A 1 C8 |A 1 C5 |A 1 C4 |A 1 C2 ) -172.198 -180.000 -7.802 9.214 250.000 2 (A 1 N3 |A 1 C4 |A 1 C5 |A 1 N7 ) -172.646 -180.000 -7.354 8.191 250.000 2 (A 2 N3 |A 2 C2 |A 2 N2 |A 2 H21 ) 6.240 0.000 -6.240 23.724 2000.000 0 (A 2 N9 |A 2 C4 |A 2 C5 |A 2 N7 ) -6.387 0.000 6.387 3.106 250.000 0 (A 2 C8 |A 2 N9 |A 2 C4 |A 2 C5 ) 5.469 0.000 -5.469 2.278 250.000 0 (A 2 C4 |A 2 N3 |A 2 C2 |A 2 N1 ) -17.907 0.000 17.907 24.418 250.000 0 (A 2 N3 |A 2 C2 |A 2 N1 |A 2 C6 ) 12.804 0.000 -12.804 12.484 250.000 0 (A 2 N1 |A 2 C6 |A 2 C5 |A 2 C4 ) -7.630 0.000 7.630 4.433 250.000 0 (A 2 C5 |A 2 C4 |A 2 N3 |A 2 C2 ) 9.190 0.000 -9.190 6.431 250.000 0 (A 2 H22 |A 2 H21 |A 2 C2 |A 2 N2 ) 41.857 0.000 -41.857 133.425 250.000 0 (A 2 H8 |A 2 N7 |A 2 N9 |A 2 C8 ) 5.155 0.000 -5.155 8.094 1000.000 0 (A 2 C8 |A 2 C4 |A 2 C5 |A 2 N1 ) 174.430 180.000 5.570 4.711 250.000 2 (A 2 C8 |A 2 C5 |A 2 C4 |A 2 C2 ) -171.013 -180.000 -8.987 12.201 250.000 2 (A 2 C6 |A 2 C5 |A 2 C4 |A 2 N9 ) 174.868 180.000 5.132 4.001 250.000 2 (A 3 N3 |A 3 C4 |A 3 C5 |A 3 C6 ) 5.011 0.000 -5.011 1.912 250.000 0 (A 3 C6 |A 3 N1 |A 3 C2 |A 3 N3 ) 7.317 0.000 -7.317 4.077 250.000 0 (A 3 H42 |A 3 C4 |A 3 H41 |A 3 N4 ) 6.043 0.000 -6.043 2.781 250.000 0 (A 4 C5 |A 4 N7 |A 4 C8 |A 4 N9 ) 5.664 0.000 -5.664 2.443 250.000 0 (A 4 N7 |A 4 C8 |A 4 N9 |A 4 C4 ) -5.774 0.000 5.774 2.539 250.000 0 (A 4 N6 |A 4 N1 |A 4 C5 |A 4 C6 ) -6.613 0.000 6.613 31.972 2400.000 0 (A 4 H62 |A 4 C6 |A 4 H61 |A 4 N6 ) 6.109 0.000 -6.109 2.842 250.000 0 (A 4 N3 |A 4 C2 |A 4 N1 |A 4 C6 ) -12.393 0.000 12.393 11.696 250.000 0 (A 4 C2 |A 4 N1 |A 4 C6 |A 4 C5 ) 12.730 0.000 -12.730 12.340 250.000 0 (A 4 N1 |A 4 C6 |A 4 C5 |A 4 C4 ) -7.129 0.000 7.129 3.871 250.000 0 (A 4 H2 |A 4 N1 |A 4 N3 |A 4 C2 ) 7.593 0.000 -7.593 17.561 1000.000 0 (A 19 N2 |A 19 N3 |A 19 N1 |A 19 C2 ) 5.364 0.000 -5.364 21.032 2400.000 0 (A 19 N3 |A 19 C2 |A 19 N1 |A 19 C6 ) 10.459 0.000 -10.459 8.330 250.000 0 (A 19 C2 |A 19 N1 |A 19 C6 |A 19 C5 ) -11.945 0.000 11.945 10.867 250.000 0 (A 19 N1 |A 19 C6 |A 19 C5 |A 19 C4 ) 6.566 0.000 -6.566 3.283 250.000 0 (A 20 H42 |A 20 C4 |A 20 H41 |A 20 N4 ) -7.906 0.000 7.906 4.760 250.000 0 (A 21 N3 |A 21 C4 |A 21 C5 |A 21 C6 ) -6.369 0.000 6.369 3.089 250.000 0 (A 21 C4 |A 21 C5 |A 21 C6 |A 21 N1 ) 9.304 0.000 -9.304 6.592 250.000 0 (A 21 C5 |A 21 C6 |A 21 N1 |A 21 C2 ) -6.835 0.000 6.835 3.558 250.000 0 (A 21 H42 |A 21 C4 |A 21 H41 |A 21 N4 ) -39.587 0.000 39.587 119.343 250.000 0 (A 21 H6 |A 21 N1 |A 21 C5 |A 21 C6 ) 6.996 0.000 -6.996 14.909 1000.000 0 Number of violations greater 5.000: 43 RMS deviation= 3.834 X-PLOR>evaluate ($rms_impr=$result) EVALUATE: symbol $RMS_IMPR set to 3.83389 (real) X-PLOR>evaluate ($v_impr=$violations) EVALUATE: symbol $V_IMPR set to 43.0000 (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 1 GUA H1' set-j-atoms A 1 GUA H3' R= 3.544 NOE= 3.86 (- 0.10/+ 0.10) Delta= 0.213 E(NOE)= 4.518 ======================================== set-i-atoms A 1 GUA H1' set-j-atoms A 1 GUA H21 R= 6.100 NOE= 4.77 (- 0.10/+ 0.10) Delta= -1.226 E(NOE)= 150.226 ======================================== set-i-atoms A 1 GUA H1' set-j-atoms A 1 GUA H8 R= 3.346 NOE= 3.73 (- 0.10/+ 0.10) Delta= 0.281 E(NOE)= 7.870 ======================================== set-i-atoms A 1 GUA H1' set-j-atoms A 2 GUA H8 R= 2.886 NOE= 4.32 (- 0.10/+ 0.10) Delta= 1.333 E(NOE)= 177.820 ======================================== set-i-atoms A 1 GUA H2' set-j-atoms A 1 GUA H21 R= 4.011 NOE= 4.70 (- 0.10/+ 0.10) Delta= 0.591 E(NOE)= 34.965 ======================================== set-i-atoms A 1 GUA H2' set-j-atoms A 1 GUA H8 R= 4.450 NOE= 4.15 (- 0.10/+ 0.10) Delta= -0.201 E(NOE)= 4.035 ======================================== set-i-atoms A 1 GUA H2' set-j-atoms A 2 GUA H1' R= 4.642 NOE= 4.19 (- 0.10/+ 0.10) Delta= -0.349 E(NOE)= 12.189 ======================================== set-i-atoms A 1 GUA H2' set-j-atoms A 2 GUA H3' R= 3.826 NOE= 4.26 (- 0.10/+ 0.10) Delta= 0.337 E(NOE)= 11.384 ======================================== set-i-atoms A 1 GUA H2' set-j-atoms A 2 GUA H5' R= 2.590 NOE= 2.89 (- 0.10/+ 0.10) Delta= 0.200 E(NOE)= 4.007 ======================================== set-i-atoms A 1 GUA H2' set-j-atoms A 2 GUA H5'' R= 3.803 NOE= 4.27 (- 0.10/+ 0.10) Delta= 0.365 E(NOE)= 13.293 ======================================== set-i-atoms A 1 GUA H3' set-j-atoms A 2 GUA H8 R= 3.896 NOE= 3.02 (- 0.10/+ 0.10) Delta= -0.772 E(NOE)= 59.523 ======================================== set-i-atoms A 1 GUA H21 set-j-atoms A 2 GUA H1' R= 3.797 NOE= 3.25 (- 0.10/+ 0.10) Delta= -0.442 E(NOE)= 19.519 ======================================== set-i-atoms A 1 GUA H21 set-j-atoms A 2 GUA H8 R= 3.388 NOE= 4.88 (- 0.10/+ 0.10) Delta= 1.388 E(NOE)= 192.641 ======================================== set-i-atoms A 1 GUA H22 set-j-atoms A 2 GUA H1' R= 4.513 NOE= 4.21 (- 0.10/+ 0.10) Delta= -0.208 E(NOE)= 4.328 ======================================== set-i-atoms A 1 GUA H22 set-j-atoms A 2 GUA H1 R= 5.138 NOE= 4.79 (- 0.10/+ 0.10) Delta= -0.248 E(NOE)= 6.139 ======================================== set-i-atoms A 1 GUA H22 set-j-atoms A 21 CYT H1' R= 3.405 NOE= 4.32 (- 0.10/+ 0.10) Delta= 0.812 E(NOE)= 66.009 ======================================== set-i-atoms A 1 GUA H22 set-j-atoms A 21 CYT H2' R= 5.596 NOE= 4.67 (- 0.10/+ 0.10) Delta= -0.829 E(NOE)= 68.735 ======================================== set-i-atoms A 1 GUA H1 set-j-atoms A 20 CYT H42 R= 5.057 NOE= 4.75 (- 0.10/+ 0.10) Delta= -0.209 E(NOE)= 4.355 ======================================== set-i-atoms A 2 GUA H1' set-j-atoms A 2 GUA H21 R= 5.319 NOE= 4.78 (- 0.10/+ 0.10) Delta= -0.444 E(NOE)= 19.711 ======================================== set-i-atoms A 2 GUA H1' set-j-atoms A 2 GUA H8 R= 3.395 NOE= 3.73 (- 0.10/+ 0.10) Delta= 0.232 E(NOE)= 5.380 ======================================== set-i-atoms A 2 GUA H1' set-j-atoms A 3 CYT H6 R= 3.732 NOE= 4.30 (- 0.10/+ 0.10) Delta= 0.466 E(NOE)= 21.753 ======================================== set-i-atoms A 2 GUA H2' set-j-atoms A 2 GUA H21 R= 4.295 NOE= 4.70 (- 0.10/+ 0.10) Delta= 0.307 E(NOE)= 9.404 ======================================== set-i-atoms A 2 GUA H2' set-j-atoms A 3 CYT H1' R= 3.446 NOE= 4.19 (- 0.10/+ 0.10) Delta= 0.646 E(NOE)= 41.732 ======================================== set-i-atoms A 2 GUA H2' set-j-atoms A 3 CYT H3' R= 3.924 NOE= 4.26 (- 0.10/+ 0.10) Delta= 0.239 E(NOE)= 5.704 ======================================== set-i-atoms A 2 GUA H2' set-j-atoms A 3 CYT H4' R= 4.004 NOE= 4.44 (- 0.10/+ 0.10) Delta= 0.338 E(NOE)= 11.393 ======================================== set-i-atoms A 2 GUA H2' set-j-atoms A 3 CYT H5'' R= 3.742 NOE= 4.27 (- 0.10/+ 0.10) Delta= 0.426 E(NOE)= 18.153 ======================================== set-i-atoms A 2 GUA H3' set-j-atoms A 2 GUA H8 R= 3.633 NOE= 3.20 (- 0.10/+ 0.10) Delta= -0.337 E(NOE)= 11.390 ======================================== set-i-atoms A 2 GUA H3' set-j-atoms A 3 CYT H5' R= 4.339 NOE= 3.96 (- 0.10/+ 0.10) Delta= -0.281 E(NOE)= 7.880 ======================================== set-i-atoms A 2 GUA H3' set-j-atoms A 3 CYT H5'' R= 5.278 NOE= 4.91 (- 0.10/+ 0.10) Delta= -0.270 E(NOE)= 7.267 ======================================== set-i-atoms A 2 GUA H3' set-j-atoms A 3 CYT H5 R= 3.821 NOE= 3.31 (- 0.10/+ 0.10) Delta= -0.407 E(NOE)= 16.550 ======================================== set-i-atoms A 2 GUA H5'' set-j-atoms A 2 GUA H8 R= 4.853 NOE= 4.37 (- 0.10/+ 0.10) Delta= -0.385 E(NOE)= 14.795 ======================================== set-i-atoms A 2 GUA H21 set-j-atoms A 3 CYT H1' R= 3.921 NOE= 3.25 (- 0.10/+ 0.10) Delta= -0.566 E(NOE)= 32.085 ======================================== set-i-atoms A 2 GUA H21 set-j-atoms A 3 CYT H6 R= 3.278 NOE= 4.83 (- 0.10/+ 0.10) Delta= 1.448 E(NOE)= 209.657 ======================================== set-i-atoms A 2 GUA H21 set-j-atoms A 19 GUA H22 R= 5.095 NOE= 4.57 (- 0.10/+ 0.10) Delta= -0.424 E(NOE)= 17.951 ======================================== set-i-atoms A 2 GUA H21 set-j-atoms A 21 CYT H1' R= 5.027 NOE= 4.49 (- 0.10/+ 0.10) Delta= -0.434 E(NOE)= 18.814 ======================================== set-i-atoms A 2 GUA H22 set-j-atoms A 3 CYT H1' R= 4.789 NOE= 4.21 (- 0.10/+ 0.10) Delta= -0.484 E(NOE)= 23.438 ======================================== set-i-atoms A 2 GUA H22 set-j-atoms A 19 GUA H21 R= 5.222 NOE= 4.57 (- 0.10/+ 0.10) Delta= -0.551 E(NOE)= 30.332 ======================================== set-i-atoms A 2 GUA H22 set-j-atoms A 19 GUA H22 R= 4.175 NOE= 3.56 (- 0.10/+ 0.10) Delta= -0.510 E(NOE)= 26.012 ======================================== set-i-atoms A 2 GUA H22 set-j-atoms A 19 GUA H1 R= 4.515 NOE= 4.14 (- 0.10/+ 0.10) Delta= -0.278 E(NOE)= 7.746 ======================================== set-i-atoms A 2 GUA H22 set-j-atoms A 20 CYT H1' R= 5.027 NOE= 4.32 (- 0.10/+ 0.10) Delta= -0.610 E(NOE)= 37.255 ======================================== set-i-atoms A 2 GUA H22 set-j-atoms A 20 CYT H2' R= 5.331 NOE= 4.67 (- 0.10/+ 0.10) Delta= -0.565 E(NOE)= 31.929 ======================================== set-i-atoms A 2 GUA H22 set-j-atoms A 21 CYT H1' R= 4.701 NOE= 4.37 (- 0.10/+ 0.10) Delta= -0.227 E(NOE)= 5.134 ======================================== set-i-atoms A 2 GUA H22 set-j-atoms A 21 CYT H6 R= 5.490 NOE= 4.96 (- 0.10/+ 0.10) Delta= -0.429 E(NOE)= 18.374 ======================================== set-i-atoms A 2 GUA H8 set-j-atoms A 3 CYT H5 R= 4.434 NOE= 3.90 (- 0.10/+ 0.10) Delta= -0.435 E(NOE)= 18.884 ======================================== set-i-atoms A 2 GUA H1 set-j-atoms A 3 CYT H41 R= 3.583 NOE= 4.35 (- 0.10/+ 0.10) Delta= 0.670 E(NOE)= 44.838 ======================================== set-i-atoms A 2 GUA H1 set-j-atoms A 3 CYT H42 R= 3.210 NOE= 3.75 (- 0.10/+ 0.10) Delta= 0.438 E(NOE)= 19.214 ======================================== set-i-atoms A 2 GUA H1 set-j-atoms A 3 CYT H5 R= 4.266 NOE= 4.95 (- 0.10/+ 0.10) Delta= 0.584 E(NOE)= 34.057 ======================================== set-i-atoms A 2 GUA H1 set-j-atoms A 20 CYT H41 R= 4.592 NOE= 4.02 (- 0.10/+ 0.10) Delta= -0.470 E(NOE)= 22.097 ======================================== set-i-atoms A 2 GUA H1 set-j-atoms A 20 CYT H42 R= 2.886 NOE= 2.48 (- 0.10/+ 0.10) Delta= -0.308 E(NOE)= 9.470 ======================================== set-i-atoms A 2 GUA H1 set-j-atoms A 21 CYT H41 R= 3.610 NOE= 4.08 (- 0.10/+ 0.10) Delta= 0.374 E(NOE)= 14.018 ======================================== set-i-atoms A 2 GUA H1 set-j-atoms A 21 CYT H42 R= 2.577 NOE= 3.89 (- 0.10/+ 0.10) Delta= 1.211 E(NOE)= 146.547 ======================================== set-i-atoms A 2 GUA H1 set-j-atoms A 21 CYT H5 R= 5.166 NOE= 4.40 (- 0.10/+ 0.10) Delta= -0.668 E(NOE)= 44.644 ======================================== set-i-atoms A 3 CYT H1' set-j-atoms A 4 ADE H5' R= 4.262 NOE= 4.68 (- 0.10/+ 0.10) Delta= 0.314 E(NOE)= 9.854 ======================================== set-i-atoms A 3 CYT H2' set-j-atoms A 4 ADE H1' R= 3.697 NOE= 4.19 (- 0.10/+ 0.10) Delta= 0.395 E(NOE)= 15.578 ======================================== set-i-atoms A 3 CYT H2' set-j-atoms A 4 ADE H4' R= 4.058 NOE= 4.44 (- 0.10/+ 0.10) Delta= 0.284 E(NOE)= 8.083 ======================================== set-i-atoms A 3 CYT H3' set-j-atoms A 3 CYT H5' R= 4.037 NOE= 3.69 (- 0.10/+ 0.10) Delta= -0.251 E(NOE)= 6.283 ======================================== set-i-atoms A 3 CYT H3' set-j-atoms A 4 ADE H5'' R= 5.286 NOE= 4.91 (- 0.10/+ 0.10) Delta= -0.278 E(NOE)= 7.734 ======================================== set-i-atoms A 3 CYT H3' set-j-atoms A 4 ADE H8 R= 3.480 NOE= 3.03 (- 0.10/+ 0.10) Delta= -0.347 E(NOE)= 12.075 ======================================== set-i-atoms A 3 CYT H5' set-j-atoms A 3 CYT H6 R= 3.648 NOE= 3.24 (- 0.10/+ 0.10) Delta= -0.307 E(NOE)= 9.450 ======================================== set-i-atoms A 3 CYT H5'' set-j-atoms A 3 CYT H6 R= 3.679 NOE= 4.06 (- 0.10/+ 0.10) Delta= 0.277 E(NOE)= 7.671 ======================================== set-i-atoms A 3 CYT HO2' set-j-atoms A 4 ADE H5' R= 2.606 NOE= 2.94 (- 0.10/+ 0.10) Delta= 0.235 E(NOE)= 5.526 ======================================== set-i-atoms A 3 CYT H41 set-j-atoms A 4 ADE H61 R= 4.180 NOE= 3.57 (- 0.10/+ 0.10) Delta= -0.514 E(NOE)= 26.424 ======================================== set-i-atoms A 3 CYT H41 set-j-atoms A 20 CYT H41 R= 4.490 NOE= 4.82 (- 0.10/+ 0.10) Delta= 0.227 E(NOE)= 5.169 ======================================== set-i-atoms A 3 CYT H42 set-j-atoms A 19 GUA H22 R= 3.308 NOE= 4.57 (- 0.10/+ 0.10) Delta= 1.159 E(NOE)= 134.276 ======================================== set-i-atoms A 3 CYT H42 set-j-atoms A 20 CYT H41 R= 3.395 NOE= 3.71 (- 0.10/+ 0.10) Delta= 0.210 E(NOE)= 4.393 ======================================== set-i-atoms A 3 CYT H6 set-j-atoms A 4 ADE H8 R= 5.172 NOE= 4.78 (- 0.10/+ 0.10) Delta= -0.295 E(NOE)= 8.690 ======================================== set-i-atoms A 3 CYT H5 set-j-atoms A 4 ADE H61 R= 5.631 NOE= 4.82 (- 0.10/+ 0.10) Delta= -0.710 E(NOE)= 50.443 ======================================== set-i-atoms A 4 ADE H1' set-j-atoms A 19 GUA H21 R= 5.400 NOE= 4.49 (- 0.10/+ 0.10) Delta= -0.806 E(NOE)= 64.893 ======================================== set-i-atoms A 4 ADE H1' set-j-atoms A 19 GUA H22 R= 3.855 NOE= 4.37 (- 0.10/+ 0.10) Delta= 0.419 E(NOE)= 17.558 ======================================== set-i-atoms A 4 ADE H5'' set-j-atoms A 4 ADE H8 R= 3.881 NOE= 4.33 (- 0.10/+ 0.10) Delta= 0.344 E(NOE)= 11.814 ======================================== set-i-atoms A 4 ADE H62 set-j-atoms A 18 URI H3 R= 2.704 NOE= 2.40 (- 0.10/+ 0.10) Delta= -0.208 E(NOE)= 4.337 ======================================== set-i-atoms A 4 ADE H62 set-j-atoms A 19 GUA H1 R= 3.818 NOE= 4.42 (- 0.10/+ 0.10) Delta= 0.500 E(NOE)= 24.951 ======================================== set-i-atoms A 4 ADE H61 set-j-atoms A 17 CYT H42 R= 4.897 NOE= 4.58 (- 0.10/+ 0.10) Delta= -0.218 E(NOE)= 4.773 ======================================== set-i-atoms A 4 ADE H2 set-j-atoms A 19 GUA H1' R= 5.876 NOE= 4.66 (- 0.10/+ 0.10) Delta= -1.118 E(NOE)= 124.923 ======================================== set-i-atoms A 5 GUA H22 set-j-atoms A 18 URI H1' R= 4.698 NOE= 4.37 (- 0.10/+ 0.10) Delta= -0.224 E(NOE)= 5.030 ======================================== set-i-atoms A 5 GUA H22 set-j-atoms A 18 URI H3 R= 4.524 NOE= 4.86 (- 0.10/+ 0.10) Delta= 0.236 E(NOE)= 5.548 ======================================== set-i-atoms A 18 URI H1' set-j-atoms A 18 URI HO2' R= 3.293 NOE= 2.99 (- 0.10/+ 0.10) Delta= -0.203 E(NOE)= 4.116 ======================================== set-i-atoms A 18 URI H1' set-j-atoms A 19 GUA H5' R= 5.125 NOE= 4.68 (- 0.10/+ 0.10) Delta= -0.348 E(NOE)= 12.101 ======================================== set-i-atoms A 18 URI HO2' set-j-atoms A 19 GUA H4' R= 4.060 NOE= 3.52 (- 0.10/+ 0.10) Delta= -0.439 E(NOE)= 19.271 ======================================== set-i-atoms A 18 URI H6 set-j-atoms A 19 GUA H8 R= 4.374 NOE= 4.76 (- 0.10/+ 0.10) Delta= 0.287 E(NOE)= 8.218 ======================================== set-i-atoms A 19 GUA H1' set-j-atoms A 19 GUA H21 R= 4.406 NOE= 4.78 (- 0.10/+ 0.10) Delta= 0.269 E(NOE)= 7.261 ======================================== set-i-atoms A 19 GUA H2' set-j-atoms A 19 GUA H8 R= 3.804 NOE= 4.15 (- 0.10/+ 0.10) Delta= 0.245 E(NOE)= 5.982 ======================================== set-i-atoms A 19 GUA H3' set-j-atoms A 19 GUA H8 R= 2.744 NOE= 3.20 (- 0.10/+ 0.10) Delta= 0.352 E(NOE)= 12.378 ======================================== set-i-atoms A 19 GUA H4' set-j-atoms A 20 CYT H5' R= 4.472 NOE= 4.17 (- 0.10/+ 0.10) Delta= -0.205 E(NOE)= 4.196 ======================================== set-i-atoms A 19 GUA H21 set-j-atoms A 19 GUA H1 R= 3.165 NOE= 3.48 (- 0.10/+ 0.10) Delta= 0.215 E(NOE)= 4.643 ======================================== set-i-atoms A 19 GUA H21 set-j-atoms A 20 CYT H1' R= 3.896 NOE= 3.25 (- 0.10/+ 0.10) Delta= -0.541 E(NOE)= 29.262 ======================================== set-i-atoms A 19 GUA H21 set-j-atoms A 20 CYT H6 R= 5.518 NOE= 4.83 (- 0.10/+ 0.10) Delta= -0.592 E(NOE)= 35.072 ======================================== set-i-atoms A 19 GUA H22 set-j-atoms A 20 CYT H1' R= 4.739 NOE= 4.21 (- 0.10/+ 0.10) Delta= -0.434 E(NOE)= 18.858 ======================================== set-i-atoms A 19 GUA H8 set-j-atoms A 20 CYT H5 R= 3.416 NOE= 3.90 (- 0.10/+ 0.10) Delta= 0.383 E(NOE)= 14.675 ======================================== set-i-atoms A 19 GUA H1 set-j-atoms A 20 CYT H41 R= 4.677 NOE= 4.35 (- 0.10/+ 0.10) Delta= -0.224 E(NOE)= 5.022 ======================================== set-i-atoms A 19 GUA H1 set-j-atoms A 20 CYT H5 R= 5.534 NOE= 4.95 (- 0.10/+ 0.10) Delta= -0.484 E(NOE)= 23.397 ======================================== set-i-atoms A 20 CYT H4' set-j-atoms A 20 CYT HO2' R= 3.412 NOE= 3.78 (- 0.10/+ 0.10) Delta= 0.266 E(NOE)= 7.099 ======================================== set-i-atoms A 20 CYT HO2' set-j-atoms A 21 CYT H1' R= 3.798 NOE= 4.15 (- 0.10/+ 0.10) Delta= 0.253 E(NOE)= 6.397 ======================================== set-i-atoms A 20 CYT H41 set-j-atoms A 21 CYT H42 R= 3.629 NOE= 4.12 (- 0.10/+ 0.10) Delta= 0.395 E(NOE)= 15.570 ======================================== set-i-atoms A 20 CYT H41 set-j-atoms A 21 CYT H5 R= 4.943 NOE= 4.47 (- 0.10/+ 0.10) Delta= -0.368 E(NOE)= 13.507 ======================================== set-i-atoms A 20 CYT H42 set-j-atoms A 21 CYT H41 R= 2.709 NOE= 3.06 (- 0.10/+ 0.10) Delta= 0.256 E(NOE)= 6.552 ======================================== set-i-atoms A 20 CYT H42 set-j-atoms A 21 CYT H42 R= 2.604 NOE= 3.26 (- 0.10/+ 0.10) Delta= 0.560 E(NOE)= 31.341 ======================================== set-i-atoms A 20 CYT H42 set-j-atoms A 21 CYT H5 R= 4.695 NOE= 4.39 (- 0.10/+ 0.10) Delta= -0.202 E(NOE)= 4.085 ======================================== set-i-atoms A 20 CYT H6 set-j-atoms A 21 CYT H6 R= 5.311 NOE= 4.95 (- 0.10/+ 0.10) Delta= -0.259 E(NOE)= 6.693 ======================================== set-i-atoms A 20 CYT H6 set-j-atoms A 21 CYT H5 R= 4.365 NOE= 4.00 (- 0.10/+ 0.10) Delta= -0.264 E(NOE)= 6.970 ======================================== set-i-atoms A 20 CYT H5 set-j-atoms A 21 CYT H41 R= 3.571 NOE= 4.05 (- 0.10/+ 0.10) Delta= 0.375 E(NOE)= 14.068 ======================================== set-i-atoms A 20 CYT H5 set-j-atoms A 21 CYT H5 R= 4.424 NOE= 3.99 (- 0.10/+ 0.10) Delta= -0.330 E(NOE)= 10.900 ======================================== set-i-atoms A 21 CYT H2' set-j-atoms A 21 CYT H6 R= 3.518 NOE= 4.00 (- 0.10/+ 0.10) Delta= 0.381 E(NOE)= 14.543 ======================================== set-i-atoms A 21 CYT H3' set-j-atoms A 21 CYT H6 R= 2.615 NOE= 2.99 (- 0.10/+ 0.10) Delta= 0.273 E(NOE)= 7.433 ======================================== set-i-atoms A 21 CYT H41 set-j-atoms A 21 CYT H6 R= 4.219 NOE= 4.65 (- 0.10/+ 0.10) Delta= 0.331 E(NOE)= 10.955 ======================================== set-i-atoms A 21 CYT H41 set-j-atoms A 21 CYT H5 R= 2.000 NOE= 2.42 (- 0.10/+ 0.10) Delta= 0.325 E(NOE)= 10.532 ======================================== set-i-atoms A 21 CYT H42 set-j-atoms A 21 CYT H5 R= 3.094 NOE= 3.71 (- 0.10/+ 0.10) Delta= 0.514 E(NOE)= 26.373 ======================================== set-i-atoms A 12 URI H4' set-j-atoms A 13 ADE H8 R= 2.770 NOE= 4.00 (- 1.00/+ 1.00) Delta= 0.230 E(NOE)= 5.289 ======================================== set-i-atoms A 12 URI H1' set-j-atoms A 13 ADE H8 R= 5.333 NOE= 4.00 (- 1.00/+ 1.00) Delta= -0.333 E(NOE)= 11.101 ======================================== set-i-atoms A 1 GUA O6 set-j-atoms A 21 CYT H42 R= 3.005 NOE= 1.90 (- 0.10/+ 0.10) Delta= -1.005 E(NOE)= 101.051 ======================================== set-i-atoms A 1 GUA H1 set-j-atoms A 21 CYT N3 R= 2.953 NOE= 1.94 (- 0.10/+ 0.10) Delta= -0.913 E(NOE)= 83.330 ======================================== set-i-atoms A 1 GUA H22 set-j-atoms A 21 CYT O2 R= 2.594 NOE= 1.90 (- 0.10/+ 0.10) Delta= -0.594 E(NOE)= 35.296 ======================================== set-i-atoms A 2 GUA O6 set-j-atoms A 20 CYT H42 R= 2.407 NOE= 1.90 (- 0.10/+ 0.10) Delta= -0.407 E(NOE)= 16.605 ======================================== set-i-atoms A 2 GUA H1 set-j-atoms A 20 CYT N3 R= 2.905 NOE= 1.94 (- 0.10/+ 0.10) Delta= -0.865 E(NOE)= 74.850 ======================================== set-i-atoms A 2 GUA H22 set-j-atoms A 20 CYT O2 R= 2.902 NOE= 1.90 (- 0.10/+ 0.10) Delta= -0.902 E(NOE)= 81.427 ======================================== set-i-atoms A 3 CYT H42 set-j-atoms A 19 GUA O6 R= 2.764 NOE= 1.90 (- 0.10/+ 0.10) Delta= -0.764 E(NOE)= 58.419 ======================================== set-i-atoms A 3 CYT N3 set-j-atoms A 19 GUA H1 R= 2.323 NOE= 1.94 (- 0.10/+ 0.10) Delta= -0.283 E(NOE)= 8.015 ======================================== set-i-atoms A 3 CYT O2 set-j-atoms A 19 GUA H22 R= 2.487 NOE= 1.90 (- 0.10/+ 0.10) Delta= -0.487 E(NOE)= 23.683 ======================================== set-i-atoms A 4 ADE N1 set-j-atoms A 18 URI H3 R= 2.301 NOE= 1.81 (- 0.10/+ 0.10) Delta= -0.391 E(NOE)= 15.269 NOEPRI: RMS diff. = 0.196, #(violat.> 0.2)= 119 of 928 NOEs NOEPRI: RMS diff. class NIL = 0.196, #(viol.> 0.2)= 119 of 928 NOEs X-PLOR>evaluate ($rms_noe=$result) EVALUATE: symbol $RMS_NOE set to 0.195604 (real) X-PLOR>evaluate ($v_noe=$violations) EVALUATE: symbol $V_NOE set to 119.000 (real) X-PLOR>print threshold=5 cdih Total number of dihedral angle restraints= 203 overall scale = 800.0000 ======================================== A 1 GUA O4' A 1 GUA C1' A 1 GUA N9 A 1 GUA C4 Dihedral= 167.133 Energy= 0.120 C= 1.000 Equil= -158.000 Delta= 19.867 Range= 15.000 Exponent= 2 ======================================== A 2 GUA C4' A 2 GUA C3' A 2 GUA O3' A 3 CYT P Dihedral= -178.167 Energy= 0.031 C= 1.000 Equil= -153.000 Delta= 10.167 Range= 15.000 Exponent= 2 ======================================== A 2 GUA O4' A 2 GUA C1' A 2 GUA N9 A 2 GUA C4 Dihedral= -179.338 Energy= 0.012 C= 1.000 Equil= -158.000 Delta= 6.338 Range= 15.000 Exponent= 2 ======================================== A 3 CYT P A 3 CYT O5' A 3 CYT C5' A 3 CYT C4' Dihedral= 154.852 Energy= 0.020 C= 1.000 Equil= 178.000 Delta= 8.148 Range= 15.000 Exponent= 2 ======================================== A 3 CYT C4' A 3 CYT C3' A 3 CYT O3' A 4 ADE P Dihedral= -175.965 Energy= 0.019 C= 1.000 Equil= -153.000 Delta= 7.965 Range= 15.000 Exponent= 2 ======================================== A 21 CYT O4' A 21 CYT C1' A 21 CYT N1 A 21 CYT C2 Dihedral= -132.513 Energy= 0.033 C= 1.000 Equil= -158.000 Delta= -10.487 Range= 15.000 Exponent= 2 Number of dihedral angle restraints= 203 Number of violations greater than 5.000: 6 RMS deviation= 2.044 X-PLOR>evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 2.04383 (real) X-PLOR>evaluate ($v_cdih=$violations) EVALUATE: symbol $V_CDIH set to 6.00000 (real) X-PLOR> X-PLOR>set echo=off message=off end Energy: bond 470.913, angle 842.622, dihedral 0, improper 772.189, NOE 3550.62, c-dihedral 206.649, planar 348.621, VdW 3649.15, total 9840.77 RMSD: bond 2.056123E-02, angle 2.75644, dihedral 0, improper 3.83389, NOE 0.195604, c-dihedral 2.04383 Violations: bond 26, angle 39, dihedral 0, improper 43, NOE 119, c-dihedral 6 Handedness -1, enantiomer discrimination 28050.9:9033.63 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= 496.5332 s X-PLOR: entry time at 18:55:15 17-Aug-96 X-PLOR: exit time at 19:08:18 17-Aug-96