X-PLOR: V3.840 user: on: Alpha/OSF at: 16-Aug-96 17:45:38 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=96691.5002746582 SET> end ! Use 'xplor -s' X-PLOR> X-PLOR>set echo=off message=off end ! Normal use REMARKS FILENAME="/sgi/people/dcs/ws/xplor/italy2.4x/rsf.inp" REMARKS DATE:27-Apr-96 13:37:21 created by user: XPLOR: current counts (number in parenthesis is maximum) NATOM= 677(MAXA= 96000) NBOND= 728(MAXB= 96000) NTHETA= 1299(MAXT= 144000) NGRP= 218(MAXGRP= 96000) NPHI= 0(MAXP= 180000) NIMPHI= 461(MAXIMP= 96000) NDON= 68(MAXPAD= 24000) NACC= 105(MAXPAD= 24000) NNB= 63(MAXNB= 18000) NOE: allocating space for 1000 restraints. XREFIN: allocating space for 300 assignments. X-PLOR> X-PLOR>vector do (fbeta=10) (all) ! Friction coeff. for MD heatbath, in 1/ps. SELRPN: 677 atoms have been selected out of 677 X-PLOR>vector do (mass=100) (all) ! Uniform heavy masses to speed MD. SELRPN: 677 atoms have been selected out of 677 X-PLOR> X-PLOR>noe ! Parameters for NOE effective energy term. NOE> ceiling=1000 NOE> averaging * cent NOE> potential * square NOE> sqconstant * 1 NOE> sqexponent * 2 NOE> scale * 100 ! Constant NOE scale throughout the protocol. NOE>end X-PLOR> X-PLOR>parameter ! Parameters for the repulsive energy term. PARRDR> nbonds NBDSET> repel=0.5 ! Initial value for repel--modified later. NBDSET> rexp=2 NBDSET> irexp=2 NBDSET> rcon=1 NBDSET> nbxmod=-2 ! Initial value for nbxmod--modified later. NBDSET> wmin=0.01 NBDSET> cutnb=4.5 NBDSET> ctonnb=2.99 NBDSET> ctofnb=3 NBDSET> tolerance=0.5 NBDSET> end PARRDR>end X-PLOR> X-PLOR>! Test for the correct enantiomer; if you want to bypass this test because X-PLOR>! the substructures were tested previously, simply remove the -1 from the X-PLOR>! next statement. X-PLOR> X-PLOR>for $image in (1 -1) loop imag FOR LOOP: symbol IMAGE set to 1.00000 (real) X-PLOR> X-PLOR> coordinates initialize end COOR: selected main coordinates initialized X-PLOR> coordinates @dg.pdb ! END in PDB file ASSFIL: file /csb/pbm/0/dcs/ws/xplor/italy2/dg.pdb opened. COOR>REMARK FILENAME="/csb/pbm/0/dcs/ws/xplor/italy2/dg.pdb" COOR>REMARK DATE:16-Aug-96 17:44:42 created by user: COOR>ATOM 1 P GUA 1 11.872 3.941 8.682 1.00 0.00 A COOR>ATOM 2 O1P GUA 1 11.876 4.996 9.328 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 = 2.4084 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.7230 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.2213 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.2011 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.0406 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.6138 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.5751 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.1476 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.9032 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.4288 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.5009 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.5153 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.4300 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.8438 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.2300 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.4230 R.m.s. diff. between fitted set and comp. set for selected atoms = 1.7597 R.m.s. diff. between fitted set and comp. set for selected atoms = 1.8291 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.8527 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.2004 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.7306 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 14683 intra-atom interactions NBONDS: found 14757 intra-atom interactions NBONDS: found 14928 intra-atom interactions NBONDS: found 15033 intra-atom interactions NBONDS: found 15198 intra-atom interactions NBONDS: found 15401 intra-atom interactions --------------- cycle= 10 ------ stepsize= 0.0002 ----------------------- | Etotal =115932.740 grad(E)=318.150 E(BOND)=11538.494 E(VDW )=9650.430 | | E(CDIH)=4989.291 E(NOE )=89090.531 E(PLAN)=663.995 | ------------------------------------------------------------------------------- NBONDS: found 15547 intra-atom interactions NBONDS: found 15599 intra-atom interactions NBONDS: found 15640 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0002 ----------------------- | Etotal =65396.482 grad(E)=147.776 E(BOND)=4124.615 E(VDW )=8156.915 | | E(CDIH)=3480.234 E(NOE )=49192.771 E(PLAN)=441.947 | ------------------------------------------------------------------------------- NBONDS: found 15756 intra-atom interactions NBONDS: found 15845 intra-atom interactions NBONDS: found 15883 intra-atom interactions --------------- cycle= 30 ------ stepsize= 0.0002 ----------------------- | Etotal =48712.284 grad(E)=179.027 E(BOND)=3389.988 E(VDW )=6702.727 | | E(CDIH)=2987.070 E(NOE )=35369.538 E(PLAN)=262.961 | ------------------------------------------------------------------------------- NBONDS: found 15889 intra-atom interactions NBONDS: found 15865 intra-atom interactions --------------- cycle= 40 ------ stepsize= 0.0002 ----------------------- | Etotal =38263.861 grad(E)=102.252 E(BOND)=1682.263 E(VDW )=4780.777 | | E(CDIH)=2648.434 E(NOE )=28904.711 E(PLAN)=247.676 | ------------------------------------------------------------------------------- NBONDS: found 15846 intra-atom interactions NBONDS: found 15795 intra-atom interactions NBONDS: found 15880 intra-atom interactions --------------- cycle= 50 ------ stepsize= 0.0000 ----------------------- | Etotal =33361.893 grad(E)=94.515 E(BOND)=1296.646 E(VDW )=3958.180 | | E(CDIH)=2735.210 E(NOE )=25082.246 E(PLAN)=289.612 | ------------------------------------------------------------------------------- NBONDS: found 15762 intra-atom interactions --------------- cycle= 60 ------ stepsize= 0.0001 ----------------------- | Etotal =28375.980 grad(E)=91.354 E(BOND)=1251.499 E(VDW )=2844.118 | | E(CDIH)=2676.811 E(NOE )=21280.472 E(PLAN)=323.080 | ------------------------------------------------------------------------------- NBONDS: found 15669 intra-atom interactions NBONDS: found 15585 intra-atom interactions --------------- cycle= 70 ------ stepsize= 0.0000 ----------------------- | Etotal =24691.267 grad(E)=63.696 E(BOND)=736.223 E(VDW )=2230.302 | | E(CDIH)=2524.408 E(NOE )=18933.137 E(PLAN)=267.197 | ------------------------------------------------------------------------------- NBONDS: found 15538 intra-atom interactions --------------- cycle= 80 ------ stepsize= 0.0000 ----------------------- | Etotal =22274.453 grad(E)=46.028 E(BOND)=636.213 E(VDW )=1951.124 | | E(CDIH)=2105.963 E(NOE )=17354.414 E(PLAN)=226.738 | ------------------------------------------------------------------------------- NBONDS: found 15494 intra-atom interactions --------------- cycle= 90 ------ stepsize= 0.0000 ----------------------- | Etotal =20464.380 grad(E)=52.694 E(BOND)=783.134 E(VDW )=1695.647 | | E(CDIH)=1883.427 E(NOE )=15895.171 E(PLAN)=207.002 | ------------------------------------------------------------------------------- NBONDS: found 15374 intra-atom interactions NBONDS: found 15312 intra-atom interactions --------------- cycle= 100 ------ stepsize= 0.0002 ----------------------- | Etotal =18377.911 grad(E)=48.475 E(BOND)=612.724 E(VDW )=1651.181 | | E(CDIH)=1729.295 E(NOE )=14203.297 E(PLAN)=181.414 | ------------------------------------------------------------------------------- NBONDS: found 15190 intra-atom interactions --------------- cycle= 110 ------ stepsize= 0.0001 ----------------------- | Etotal =16813.082 grad(E)=30.342 E(BOND)=403.383 E(VDW )=1374.337 | | E(CDIH)=1833.404 E(NOE )=13029.361 E(PLAN)=172.597 | ------------------------------------------------------------------------------- NBONDS: found 15178 intra-atom interactions --------------- cycle= 120 ------ stepsize= 0.0000 ----------------------- | Etotal =16185.403 grad(E)=31.024 E(BOND)=306.872 E(VDW )=1194.025 | | E(CDIH)=1907.782 E(NOE )=12603.030 E(PLAN)=173.694 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= 0.0000 ----------------------- | Etotal =16081.171 grad(E)=30.592 E(BOND)=306.785 E(VDW )=1194.277 | | E(CDIH)=1802.656 E(NOE )=12603.757 E(PLAN)=173.695 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= 0.0000 ----------------------- | Etotal =16081.025 grad(E)=30.594 E(BOND)=306.795 E(VDW )=1194.246 | | E(CDIH)=1802.623 E(NOE )=12603.666 E(PLAN)=173.695 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0000 ----------------------- | Etotal =16081.025 grad(E)=30.594 E(BOND)=306.795 E(VDW )=1194.246 | | E(CDIH)=1802.623 E(NOE )=12603.666 E(PLAN)=173.695 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= 0.0000 ----------------------- | Etotal =16081.025 grad(E)=30.594 E(BOND)=306.795 E(VDW )=1194.246 | | E(CDIH)=1802.623 E(NOE )=12603.666 E(PLAN)=173.695 | ------------------------------------------------------------------------------- %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 15186 intra-atom interactions NBONDS: found 15152 intra-atom interactions --------------- cycle= 10 ------ stepsize= 0.0001 ----------------------- | Etotal =109513.233 grad(E)=357.597 E(BOND)=15169.462 E(ANGL)=70212.206 | | E(VDW )=3392.187 E(CDIH)=3599.320 E(NOE )=16854.255 E(PLAN)=285.802 | ------------------------------------------------------------------------------- NBONDS: found 15062 intra-atom interactions NBONDS: found 15016 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0001 ----------------------- | Etotal =74645.994 grad(E)=155.327 E(BOND)=4702.492 E(ANGL)=41156.537 | | E(VDW )=3927.004 E(CDIH)=4100.065 E(NOE )=20366.523 E(PLAN)=393.373 | ------------------------------------------------------------------------------- NBONDS: found 14971 intra-atom interactions --------------- cycle= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =61918.611 grad(E)=128.737 E(BOND)=3366.138 E(ANGL)=28593.426 | | E(VDW )=3573.513 E(CDIH)=3980.033 E(NOE )=21971.154 E(PLAN)=434.346 | ------------------------------------------------------------------------------- NBONDS: found 14872 intra-atom interactions NBONDS: found 14765 intra-atom interactions --------------- cycle= 40 ------ stepsize= 0.0001 ----------------------- | Etotal =54939.883 grad(E)=107.273 E(BOND)=2604.531 E(ANGL)=22258.468 | | E(VDW )=3242.460 E(CDIH)=3899.127 E(NOE )=22474.867 E(PLAN)=460.431 | ------------------------------------------------------------------------------- NBONDS: found 14689 intra-atom interactions --------------- cycle= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =49791.317 grad(E)=98.732 E(BOND)=2238.341 E(ANGL)=18612.580 | | E(VDW )=2773.385 E(CDIH)=3947.666 E(NOE )=21795.689 E(PLAN)=423.656 | ------------------------------------------------------------------------------- NBONDS: found 14632 intra-atom interactions NBONDS: found 14551 intra-atom interactions --------------- cycle= 60 ------ stepsize= 0.0001 ----------------------- | Etotal =45463.350 grad(E)=63.388 E(BOND)=1916.191 E(ANGL)=16202.073 | | E(VDW )=2579.350 E(CDIH)=3932.366 E(NOE )=20454.985 E(PLAN)=378.385 | ------------------------------------------------------------------------------- NBONDS: found 14477 intra-atom interactions --------------- cycle= 70 ------ stepsize= 0.0001 ----------------------- | Etotal =42392.669 grad(E)=58.103 E(BOND)=1812.713 E(ANGL)=14559.579 | | E(VDW )=2575.510 E(CDIH)=3984.084 E(NOE )=19105.490 E(PLAN)=355.292 | ------------------------------------------------------------------------------- NBONDS: found 14379 intra-atom interactions --------------- cycle= 80 ------ stepsize= 0.0001 ----------------------- | Etotal =40329.161 grad(E)=59.453 E(BOND)=1665.607 E(ANGL)=13372.477 | | E(VDW )=2436.925 E(CDIH)=3781.112 E(NOE )=18714.421 E(PLAN)=358.620 | ------------------------------------------------------------------------------- NBONDS: found 14225 intra-atom interactions NBONDS: found 14043 intra-atom interactions --------------- cycle= 90 ------ stepsize= 0.0001 ----------------------- | Etotal =37082.277 grad(E)=79.756 E(BOND)=1553.058 E(ANGL)=10397.840 | | E(VDW )=2115.306 E(CDIH)=3460.814 E(NOE )=19176.917 E(PLAN)=378.341 | ------------------------------------------------------------------------------- NBONDS: found 13991 intra-atom interactions --------------- cycle= 100 ------ stepsize= 0.0001 ----------------------- | Etotal =34502.770 grad(E)=52.753 E(BOND)=1391.149 E(ANGL)=9097.475 | | E(VDW )=1922.145 E(CDIH)=3377.593 E(NOE )=18332.689 E(PLAN)=381.718 | ------------------------------------------------------------------------------- NBONDS: found 13923 intra-atom interactions --------------- cycle= 110 ------ stepsize= 0.0001 ----------------------- | Etotal =33182.540 grad(E)=44.835 E(BOND)=1222.439 E(ANGL)=8751.833 | | E(VDW )=1734.009 E(CDIH)=3358.528 E(NOE )=17738.286 E(PLAN)=377.445 | ------------------------------------------------------------------------------- NBONDS: found 13887 intra-atom interactions NBONDS: found 13829 intra-atom interactions --------------- cycle= 120 ------ stepsize= 0.0001 ----------------------- | Etotal =31934.030 grad(E)=53.076 E(BOND)=1273.779 E(ANGL)=8176.755 | | E(VDW )=1486.967 E(CDIH)=3318.810 E(NOE )=17300.196 E(PLAN)=377.523 | ------------------------------------------------------------------------------- NBONDS: found 13749 intra-atom interactions --------------- cycle= 130 ------ stepsize= 0.0001 ----------------------- | Etotal =30106.242 grad(E)=39.384 E(BOND)=1139.854 E(ANGL)=6814.831 | | E(VDW )=1381.742 E(CDIH)=3308.612 E(NOE )=17086.820 E(PLAN)=374.382 | ------------------------------------------------------------------------------- NBONDS: found 13677 intra-atom interactions --------------- cycle= 140 ------ stepsize= 0.0001 ----------------------- | Etotal =29246.006 grad(E)=34.837 E(BOND)=1043.454 E(ANGL)=6484.108 | | E(VDW )=1324.597 E(CDIH)=3315.693 E(NOE )=16718.092 E(PLAN)=360.062 | ------------------------------------------------------------------------------- NBONDS: found 13616 intra-atom interactions --------------- cycle= 150 ------ stepsize= 0.0001 ----------------------- | Etotal =28453.304 grad(E)=41.998 E(BOND)=1075.075 E(ANGL)=6331.874 | | E(VDW )=1218.647 E(CDIH)=3352.308 E(NOE )=16139.541 E(PLAN)=335.859 | ------------------------------------------------------------------------------- NBONDS: found 13515 intra-atom interactions --------------- cycle= 160 ------ stepsize= 0.0001 ----------------------- | Etotal =27728.677 grad(E)=41.051 E(BOND)=1027.419 E(ANGL)=6240.433 | | E(VDW )=1077.514 E(CDIH)=3365.590 E(NOE )=15690.720 E(PLAN)=327.001 | ------------------------------------------------------------------------------- NBONDS: found 13397 intra-atom interactions NBONDS: found 13305 intra-atom interactions --------------- cycle= 170 ------ stepsize= 0.0001 ----------------------- | Etotal =27020.350 grad(E)=34.438 E(BOND)=1024.468 E(ANGL)=6105.002 | | E(VDW )=916.964 E(CDIH)=3342.881 E(NOE )=15296.712 E(PLAN)=334.322 | ------------------------------------------------------------------------------- NBONDS: found 13154 intra-atom interactions --------------- cycle= 180 ------ stepsize= 0.0001 ----------------------- | Etotal =25996.855 grad(E)=39.775 E(BOND)=1065.962 E(ANGL)=5593.783 | | E(VDW )=803.418 E(CDIH)=3168.605 E(NOE )=15019.206 E(PLAN)=345.880 | ------------------------------------------------------------------------------- NBONDS: found 13044 intra-atom interactions --------------- cycle= 190 ------ stepsize= 0.0001 ----------------------- | Etotal =25153.581 grad(E)=39.663 E(BOND)=1019.057 E(ANGL)=5190.047 | | E(VDW )=763.051 E(CDIH)=3045.328 E(NOE )=14795.118 E(PLAN)=340.980 | ------------------------------------------------------------------------------- NBONDS: found 12995 intra-atom interactions --------------- cycle= 200 ------ stepsize= 0.0001 ----------------------- | Etotal =24383.088 grad(E)=31.369 E(BOND)=960.163 E(ANGL)=5003.336 | | E(VDW )=786.851 E(CDIH)=3001.909 E(NOE )=14299.469 E(PLAN)=331.360 | ------------------------------------------------------------------------------- NBONDS: found 12864 intra-atom interactions --------------- cycle= 210 ------ stepsize= 0.0001 ----------------------- | Etotal =23854.586 grad(E)=28.268 E(BOND)=863.239 E(ANGL)=4684.342 | | E(VDW )=805.747 E(CDIH)=3043.911 E(NOE )=14129.759 E(PLAN)=327.588 | ------------------------------------------------------------------------------- --------------- cycle= 220 ------ stepsize= 0.0001 ----------------------- | Etotal =23550.990 grad(E)=20.330 E(BOND)=845.633 E(ANGL)=4584.327 | | E(VDW )=808.616 E(CDIH)=3019.966 E(NOE )=13965.899 E(PLAN)=326.549 | ------------------------------------------------------------------------------- NBONDS: found 12756 intra-atom interactions --------------- cycle= 230 ------ stepsize= 0.0001 ----------------------- | Etotal =23325.433 grad(E)=17.855 E(BOND)=838.770 E(ANGL)=4582.931 | | E(VDW )=791.698 E(CDIH)=2994.993 E(NOE )=13790.721 E(PLAN)=326.319 | ------------------------------------------------------------------------------- --------------- cycle= 240 ------ stepsize= 0.0001 ----------------------- | Etotal =23121.584 grad(E)=18.135 E(BOND)=832.908 E(ANGL)=4583.113 | | E(VDW )=749.243 E(CDIH)=2986.872 E(NOE )=13642.461 E(PLAN)=326.988 | ------------------------------------------------------------------------------- NBONDS: found 12627 intra-atom interactions --------------- cycle= 250 ------ stepsize= 0.0001 ----------------------- | Etotal =22936.247 grad(E)=18.605 E(BOND)=814.996 E(ANGL)=4562.188 | | E(VDW )=719.327 E(CDIH)=2962.823 E(NOE )=13545.558 E(PLAN)=331.354 | ------------------------------------------------------------------------------- --------------- cycle= 260 ------ stepsize= 0.0001 ----------------------- | Etotal =22776.108 grad(E)=16.373 E(BOND)=810.470 E(ANGL)=4497.372 | | E(VDW )=722.893 E(CDIH)=2929.204 E(NOE )=13479.829 E(PLAN)=336.340 | ------------------------------------------------------------------------------- NBONDS: found 12488 intra-atom interactions --------------- cycle= 270 ------ stepsize= 0.0001 ----------------------- | Etotal =22586.819 grad(E)=19.047 E(BOND)=805.309 E(ANGL)=4428.894 | | E(VDW )=750.804 E(CDIH)=2899.835 E(NOE )=13357.652 E(PLAN)=344.323 | ------------------------------------------------------------------------------- NBONDS: found 12388 intra-atom interactions --------------- cycle= 280 ------ stepsize= 0.0001 ----------------------- | Etotal =22343.946 grad(E)=18.798 E(BOND)=815.365 E(ANGL)=4367.989 | | E(VDW )=738.553 E(CDIH)=2826.016 E(NOE )=13232.205 E(PLAN)=363.818 | ------------------------------------------------------------------------------- NBONDS: found 12291 intra-atom interactions NBONDS: found 12206 intra-atom interactions --------------- cycle= 290 ------ stepsize= 0.0001 ----------------------- | Etotal =22127.164 grad(E)=21.194 E(BOND)=808.413 E(ANGL)=4296.303 | | E(VDW )=667.923 E(CDIH)=2780.442 E(NOE )=13200.215 E(PLAN)=373.869 | ------------------------------------------------------------------------------- --------------- cycle= 300 ------ stepsize= 0.0001 ----------------------- | Etotal =21946.404 grad(E)=17.284 E(BOND)=784.630 E(ANGL)=4266.775 | | E(VDW )=614.898 E(CDIH)=2743.923 E(NOE )=13157.118 E(PLAN)=379.060 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> ! Dynamics, slowly introducing dihedral and improper angles X-PLOR> X-PLOR> flags include dihe impr end X-PLOR> X-PLOR> evaluate ($nstep1=int($high_steps/8)) ! Dynamics runs 1, 2, 3 and 5 EVALUATE: symbol $NSTEP1 set to 750.000 (real) X-PLOR> evaluate ($nstep2=int($high_steps/2)) ! Dynamics run 4 EVALUATE: symbol $NSTEP2 set to 3000.00 (real) X-PLOR> X-PLOR> constraints inter (all) (all) weights * 0.1 dihe 0.05 impr 0.05 vdw 20 end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep1 time=$high_timestep iasvel=maxwell firstt=$init_t DYNAmics> tcoup=true tbath=$init_t nprint=100 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: velocities assigned at 3000.0000 K, SEED= 0.133044450E+10 ASSVEL: maxwell distribution CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 0.00000 velocity [A/ps] : 0.07329 0.02887 0.10971 ang. mom. [amu A/ps] :-101925.41554 -23365.07984 67011.09665 kin. ener. [Kcal/mol] : 1.47571 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 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 12122 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=34433.839 E(kin)=6060.483 temperature=3003.224 | | Etotal =28373.356 grad(E)=84.108 E(BOND)=78.463 E(ANGL)=426.678 | | E(DIHE)=0.000 E(IMPR)=10973.216 E(VDW )=614.898 E(CDIH)=2743.923 | | E(NOE )=13157.118 E(PLAN)=379.060 | ------------------------------------------------------------------------------- NBONDS: found 12138 intra-atom interactions NBONDS: found 12132 intra-atom interactions NBONDS: found 12090 intra-atom interactions NBONDS: found 12075 intra-atom interactions NBONDS: found 12063 intra-atom interactions NBONDS: found 12050 intra-atom interactions NBONDS: found 12044 intra-atom interactions NBONDS: found 12046 intra-atom interactions NBONDS: found 12051 intra-atom interactions NBONDS: found 12076 intra-atom interactions NBONDS: found 12083 intra-atom interactions NBONDS: found 12066 intra-atom interactions NBONDS: found 12050 intra-atom interactions NBONDS: found 12032 intra-atom interactions NBONDS: found 12063 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=30909.538 E(kin)=6837.818 temperature=3388.426 | | Etotal =24071.720 grad(E)=70.764 E(BOND)=2897.521 E(ANGL)=4410.489 | | E(DIHE)=0.000 E(IMPR)=6310.608 E(VDW )=601.624 E(CDIH)=1643.935 | | E(NOE )=7928.942 E(PLAN)=278.602 | ------------------------------------------------------------------------------- NBONDS: found 12054 intra-atom interactions NBONDS: found 12116 intra-atom interactions NBONDS: found 12099 intra-atom interactions NBONDS: found 12054 intra-atom interactions NBONDS: found 11997 intra-atom interactions NBONDS: found 12021 intra-atom interactions NBONDS: found 11977 intra-atom interactions NBONDS: found 11963 intra-atom interactions NBONDS: found 11976 intra-atom interactions NBONDS: found 11919 intra-atom interactions NBONDS: found 11911 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=29090.642 E(kin)=6296.133 temperature=3119.999 | | Etotal =22794.509 grad(E)=69.612 E(BOND)=2704.113 E(ANGL)=4896.590 | | E(DIHE)=0.000 E(IMPR)=5483.745 E(VDW )=648.048 E(CDIH)=1433.122 | | E(NOE )=7389.075 E(PLAN)=239.815 | ------------------------------------------------------------------------------- NBONDS: found 11910 intra-atom interactions NBONDS: found 11853 intra-atom interactions NBONDS: found 11781 intra-atom interactions NBONDS: found 11766 intra-atom interactions NBONDS: found 11681 intra-atom interactions NBONDS: found 11636 intra-atom interactions NBONDS: found 11637 intra-atom interactions NBONDS: found 11633 intra-atom interactions NBONDS: found 11613 intra-atom interactions NBONDS: found 11588 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=27989.058 E(kin)=6457.027 temperature=3199.728 | | Etotal =21532.031 grad(E)=66.632 E(BOND)=2887.760 E(ANGL)=4682.580 | | E(DIHE)=0.000 E(IMPR)=5118.102 E(VDW )=393.097 E(CDIH)=1178.932 | | E(NOE )=7095.420 E(PLAN)=176.140 | ------------------------------------------------------------------------------- NBONDS: found 11580 intra-atom interactions NBONDS: found 11587 intra-atom interactions NBONDS: found 11597 intra-atom interactions NBONDS: found 11595 intra-atom interactions NBONDS: found 11630 intra-atom interactions NBONDS: found 11628 intra-atom interactions NBONDS: found 11681 intra-atom interactions NBONDS: found 11718 intra-atom interactions NBONDS: found 11738 intra-atom interactions NBONDS: found 11687 intra-atom interactions NBONDS: found 11726 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=26879.048 E(kin)=6119.322 temperature=3032.381 | | Etotal =20759.726 grad(E)=70.007 E(BOND)=2712.246 E(ANGL)=4651.143 | | E(DIHE)=0.000 E(IMPR)=4824.484 E(VDW )=411.873 E(CDIH)=1053.955 | | E(NOE )=6852.494 E(PLAN)=253.531 | ------------------------------------------------------------------------------- NBONDS: found 11788 intra-atom interactions NBONDS: found 11811 intra-atom interactions NBONDS: found 11886 intra-atom interactions NBONDS: found 11924 intra-atom interactions NBONDS: found 11997 intra-atom interactions NBONDS: found 12055 intra-atom interactions NBONDS: found 12055 intra-atom interactions NBONDS: found 12103 intra-atom interactions NBONDS: found 12082 intra-atom interactions NBONDS: found 12102 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=26090.976 E(kin)=6191.671 temperature=3068.233 | | Etotal =19899.305 grad(E)=67.951 E(BOND)=2533.636 E(ANGL)=4062.358 | | E(DIHE)=0.000 E(IMPR)=4833.889 E(VDW )=466.257 E(CDIH)=1153.495 | | E(NOE )=6614.071 E(PLAN)=235.599 | ------------------------------------------------------------------------------- NBONDS: found 12130 intra-atom interactions NBONDS: found 12236 intra-atom interactions NBONDS: found 12250 intra-atom interactions NBONDS: found 12252 intra-atom interactions NBONDS: found 12254 intra-atom interactions NBONDS: found 12244 intra-atom interactions NBONDS: found 12248 intra-atom interactions NBONDS: found 12224 intra-atom interactions NBONDS: found 12242 intra-atom interactions NBONDS: found 12277 intra-atom interactions NBONDS: found 12343 intra-atom interactions NBONDS: found 12366 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=25849.723 E(kin)=6321.658 temperature=3132.647 | | Etotal =19528.066 grad(E)=66.663 E(BOND)=2674.257 E(ANGL)=4016.949 | | E(DIHE)=0.000 E(IMPR)=4697.574 E(VDW )=479.285 E(CDIH)=1097.601 | | E(NOE )=6318.890 E(PLAN)=243.509 | ------------------------------------------------------------------------------- NBONDS: found 12405 intra-atom interactions NBONDS: found 12402 intra-atom interactions NBONDS: found 12328 intra-atom interactions NBONDS: found 12293 intra-atom interactions NBONDS: found 12284 intra-atom interactions NBONDS: found 12305 intra-atom interactions NBONDS: found 12327 intra-atom interactions NBONDS: found 12301 intra-atom interactions NBONDS: found 12293 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=25662.204 E(kin)=6075.064 temperature=3010.449 | | Etotal =19587.140 grad(E)=67.983 E(BOND)=2572.514 E(ANGL)=4058.319 | | E(DIHE)=0.000 E(IMPR)=4717.134 E(VDW )=445.626 E(CDIH)=1046.305 | | E(NOE )=6571.488 E(PLAN)=175.754 | ------------------------------------------------------------------------------- NBONDS: found 12276 intra-atom interactions NBONDS: found 12307 intra-atom interactions NBONDS: found 12280 intra-atom interactions NBONDS: found 12256 intra-atom interactions NBONDS: found 12320 intra-atom interactions CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 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] : 0.00000 -0.00001 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] : 0.00000 -0.00001 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 12328 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=36388.109 E(kin)=6076.272 temperature=3011.048 | | Etotal =30311.837 grad(E)=125.133 E(BOND)=4873.462 E(ANGL)=7627.229 | | E(DIHE)=0.000 E(IMPR)=9793.569 E(VDW )=358.308 E(CDIH)=1105.371 | | E(NOE )=6337.326 E(PLAN)=216.574 | ------------------------------------------------------------------------------- NBONDS: found 12363 intra-atom interactions NBONDS: found 12375 intra-atom interactions NBONDS: found 12403 intra-atom interactions NBONDS: found 12390 intra-atom interactions NBONDS: found 12456 intra-atom interactions NBONDS: found 12442 intra-atom interactions NBONDS: found 12437 intra-atom interactions NBONDS: found 12436 intra-atom interactions NBONDS: found 12402 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=31989.556 E(kin)=6788.187 temperature=3363.832 | | Etotal =25201.369 grad(E)=89.779 E(BOND)=2726.045 E(ANGL)=5120.571 | | E(DIHE)=0.000 E(IMPR)=7967.094 E(VDW )=427.160 E(CDIH)=1225.343 | | E(NOE )=7390.298 E(PLAN)=344.858 | ------------------------------------------------------------------------------- NBONDS: found 12401 intra-atom interactions NBONDS: found 12412 intra-atom interactions NBONDS: found 12349 intra-atom interactions NBONDS: found 12326 intra-atom interactions NBONDS: found 12279 intra-atom interactions NBONDS: found 12273 intra-atom interactions NBONDS: found 12252 intra-atom interactions NBONDS: found 12272 intra-atom interactions NBONDS: found 12237 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=31174.352 E(kin)=6285.136 temperature=3114.549 | | Etotal =24889.215 grad(E)=89.994 E(BOND)=2727.550 E(ANGL)=5366.886 | | E(DIHE)=0.000 E(IMPR)=7658.637 E(VDW )=550.556 E(CDIH)=1327.440 | | E(NOE )=6868.799 E(PLAN)=389.347 | ------------------------------------------------------------------------------- NBONDS: found 12263 intra-atom interactions NBONDS: found 12246 intra-atom interactions NBONDS: found 12236 intra-atom interactions NBONDS: found 12283 intra-atom interactions NBONDS: found 12283 intra-atom interactions NBONDS: found 12226 intra-atom interactions NBONDS: found 12225 intra-atom interactions NBONDS: found 12251 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=30513.948 E(kin)=6268.208 temperature=3106.160 | | Etotal =24245.740 grad(E)=88.098 E(BOND)=2421.546 E(ANGL)=4932.615 | | E(DIHE)=0.000 E(IMPR)=7830.115 E(VDW )=416.370 E(CDIH)=1295.806 | | E(NOE )=7082.787 E(PLAN)=266.502 | ------------------------------------------------------------------------------- NBONDS: found 12227 intra-atom interactions NBONDS: found 12302 intra-atom interactions NBONDS: found 12374 intra-atom interactions NBONDS: found 12475 intra-atom interactions NBONDS: found 12598 intra-atom interactions NBONDS: found 12683 intra-atom interactions NBONDS: found 12788 intra-atom interactions NBONDS: found 12835 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=30150.805 E(kin)=6034.869 temperature=2990.531 | | Etotal =24115.936 grad(E)=89.285 E(BOND)=2403.545 E(ANGL)=5264.267 | | E(DIHE)=0.000 E(IMPR)=7754.144 E(VDW )=587.806 E(CDIH)=1393.567 | | E(NOE )=6421.703 E(PLAN)=290.904 | ------------------------------------------------------------------------------- NBONDS: found 12915 intra-atom interactions NBONDS: found 12936 intra-atom interactions NBONDS: found 12956 intra-atom interactions NBONDS: found 12968 intra-atom interactions NBONDS: found 12950 intra-atom interactions NBONDS: found 12952 intra-atom interactions NBONDS: found 12969 intra-atom interactions NBONDS: found 12952 intra-atom interactions NBONDS: found 12939 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=29488.737 E(kin)=6112.546 temperature=3029.023 | | Etotal =23376.190 grad(E)=91.302 E(BOND)=2480.919 E(ANGL)=5170.071 | | E(DIHE)=0.000 E(IMPR)=7246.037 E(VDW )=465.850 E(CDIH)=1025.300 | | E(NOE )=6612.724 E(PLAN)=375.289 | ------------------------------------------------------------------------------- NBONDS: found 12928 intra-atom interactions NBONDS: found 12952 intra-atom interactions NBONDS: found 12955 intra-atom interactions NBONDS: found 12972 intra-atom interactions NBONDS: found 12973 intra-atom interactions NBONDS: found 12986 intra-atom interactions NBONDS: found 12993 intra-atom interactions NBONDS: found 13002 intra-atom interactions NBONDS: found 13011 intra-atom interactions NBONDS: found 13029 intra-atom interactions NBONDS: found 13016 intra-atom interactions NBONDS: found 13031 intra-atom interactions NBONDS: found 13044 intra-atom interactions NBONDS: found 13045 intra-atom interactions NBONDS: found 13062 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=29942.278 E(kin)=6630.176 temperature=3285.531 | | Etotal =23312.102 grad(E)=91.915 E(BOND)=2636.150 E(ANGL)=4785.388 | | E(DIHE)=0.000 E(IMPR)=7361.066 E(VDW )=726.545 E(CDIH)=889.561 | | E(NOE )=6556.785 E(PLAN)=356.609 | ------------------------------------------------------------------------------- NBONDS: found 13060 intra-atom interactions NBONDS: found 13048 intra-atom interactions NBONDS: found 13031 intra-atom interactions NBONDS: found 12991 intra-atom interactions NBONDS: found 13005 intra-atom interactions NBONDS: found 13021 intra-atom interactions NBONDS: found 13044 intra-atom interactions NBONDS: found 13072 intra-atom interactions NBONDS: found 13065 intra-atom interactions NBONDS: found 13094 intra-atom interactions NBONDS: found 13125 intra-atom interactions NBONDS: found 13188 intra-atom interactions NBONDS: found 13212 intra-atom interactions NBONDS: found 13200 intra-atom interactions NBONDS: found 13260 intra-atom interactions NBONDS: found 13279 intra-atom interactions NBONDS: found 13307 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=30560.548 E(kin)=6870.777 temperature=3404.758 | | Etotal =23689.771 grad(E)=104.794 E(BOND)=2695.481 E(ANGL)=4730.031 | | E(DIHE)=0.000 E(IMPR)=7633.211 E(VDW )=458.690 E(CDIH)=879.224 | | E(NOE )=6986.047 E(PLAN)=307.087 | ------------------------------------------------------------------------------- NBONDS: found 13262 intra-atom interactions NBONDS: found 13292 intra-atom interactions NBONDS: found 13309 intra-atom interactions NBONDS: found 13315 intra-atom interactions NBONDS: found 13276 intra-atom interactions NBONDS: found 13299 intra-atom interactions NBONDS: found 13266 intra-atom interactions NBONDS: found 13233 intra-atom interactions CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 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] : 0.00000 -0.00001 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] : 0.00000 -0.00001 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 13233 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=37057.333 E(kin)=6401.435 temperature=3172.180 | | Etotal =30655.897 grad(E)=108.862 E(BOND)=2679.820 E(ANGL)=4849.668 | | E(DIHE)=0.000 E(IMPR)=14816.038 E(VDW )=392.935 E(CDIH)=974.284 | | E(NOE )=6627.541 E(PLAN)=315.610 | ------------------------------------------------------------------------------- NBONDS: found 13222 intra-atom interactions NBONDS: found 13208 intra-atom interactions NBONDS: found 13207 intra-atom interactions NBONDS: found 13246 intra-atom interactions NBONDS: found 13286 intra-atom interactions NBONDS: found 13300 intra-atom interactions NBONDS: found 13347 intra-atom interactions NBONDS: found 13386 intra-atom interactions NBONDS: found 13438 intra-atom interactions NBONDS: found 13467 intra-atom interactions NBONDS: found 13528 intra-atom interactions NBONDS: found 13592 intra-atom interactions NBONDS: found 13667 intra-atom interactions NBONDS: found 13697 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=32290.782 E(kin)=6988.761 temperature=3463.225 | | Etotal =25302.021 grad(E)=94.860 E(BOND)=3108.193 E(ANGL)=6788.071 | | E(DIHE)=0.000 E(IMPR)=4619.908 E(VDW )=461.535 E(CDIH)=1606.059 | | E(NOE )=8398.068 E(PLAN)=320.186 | ------------------------------------------------------------------------------- NBONDS: found 13747 intra-atom interactions NBONDS: found 13774 intra-atom interactions NBONDS: found 13826 intra-atom interactions NBONDS: found 13852 intra-atom interactions NBONDS: found 13873 intra-atom interactions NBONDS: found 13890 intra-atom interactions NBONDS: found 13974 intra-atom interactions NBONDS: found 14036 intra-atom interactions NBONDS: found 14035 intra-atom interactions NBONDS: found 14030 intra-atom interactions NBONDS: found 14030 intra-atom interactions NBONDS: found 14066 intra-atom interactions NBONDS: found 14123 intra-atom interactions NBONDS: found 14147 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=28641.853 E(kin)=6971.967 temperature=3454.903 | | Etotal =21669.885 grad(E)=92.235 E(BOND)=3082.594 E(ANGL)=6291.258 | | E(DIHE)=0.000 E(IMPR)=2667.269 E(VDW )=494.667 E(CDIH)=1273.407 | | E(NOE )=7567.500 E(PLAN)=293.190 | ------------------------------------------------------------------------------- NBONDS: found 14166 intra-atom interactions NBONDS: found 14157 intra-atom interactions NBONDS: found 14185 intra-atom interactions NBONDS: found 14227 intra-atom interactions NBONDS: found 14258 intra-atom interactions NBONDS: found 14341 intra-atom interactions NBONDS: found 14377 intra-atom interactions NBONDS: found 14425 intra-atom interactions NBONDS: found 14466 intra-atom interactions NBONDS: found 14500 intra-atom interactions NBONDS: found 14545 intra-atom interactions NBONDS: found 14585 intra-atom interactions NBONDS: found 14625 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=26691.439 E(kin)=6090.190 temperature=3017.945 | | Etotal =20601.248 grad(E)=93.747 E(BOND)=2627.572 E(ANGL)=6189.931 | | E(DIHE)=0.000 E(IMPR)=2602.780 E(VDW )=514.319 E(CDIH)=1016.830 | | E(NOE )=7366.872 E(PLAN)=282.944 | ------------------------------------------------------------------------------- NBONDS: found 14711 intra-atom interactions NBONDS: found 14784 intra-atom interactions NBONDS: found 14851 intra-atom interactions NBONDS: found 14903 intra-atom interactions NBONDS: found 14907 intra-atom interactions NBONDS: found 14989 intra-atom interactions NBONDS: found 14999 intra-atom interactions NBONDS: found 15045 intra-atom interactions NBONDS: found 15024 intra-atom interactions NBONDS: found 15065 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=26344.502 E(kin)=6184.852 temperature=3064.854 | | Etotal =20159.650 grad(E)=94.716 E(BOND)=2621.419 E(ANGL)=6104.846 | | E(DIHE)=0.000 E(IMPR)=2470.288 E(VDW )=520.191 E(CDIH)=970.929 | | E(NOE )=7234.977 E(PLAN)=237.001 | ------------------------------------------------------------------------------- NBONDS: found 15153 intra-atom interactions NBONDS: found 15174 intra-atom interactions NBONDS: found 15311 intra-atom interactions NBONDS: found 15380 intra-atom interactions NBONDS: found 15475 intra-atom interactions NBONDS: found 15608 intra-atom interactions NBONDS: found 15744 intra-atom interactions NBONDS: found 15857 intra-atom interactions NBONDS: found 15945 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=26023.469 E(kin)=6331.565 temperature=3137.556 | | Etotal =19691.904 grad(E)=89.617 E(BOND)=2715.530 E(ANGL)=5730.225 | | E(DIHE)=0.000 E(IMPR)=2132.493 E(VDW )=547.914 E(CDIH)=815.095 | | E(NOE )=7526.450 E(PLAN)=224.197 | ------------------------------------------------------------------------------- NBONDS: found 16064 intra-atom interactions NBONDS: found 16145 intra-atom interactions NBONDS: found 16234 intra-atom interactions NBONDS: found 16283 intra-atom interactions NBONDS: found 16361 intra-atom interactions NBONDS: found 16467 intra-atom interactions NBONDS: found 16505 intra-atom interactions NBONDS: found 16656 intra-atom interactions NBONDS: found 16692 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=25802.574 E(kin)=5762.987 temperature=2855.802 | | Etotal =20039.587 grad(E)=91.343 E(BOND)=2695.192 E(ANGL)=5990.978 | | E(DIHE)=0.000 E(IMPR)=2143.934 E(VDW )=606.243 E(CDIH)=956.604 | | E(NOE )=7453.959 E(PLAN)=192.678 | ------------------------------------------------------------------------------- NBONDS: found 16803 intra-atom interactions NBONDS: found 16840 intra-atom interactions NBONDS: found 16837 intra-atom interactions NBONDS: found 16814 intra-atom interactions NBONDS: found 16872 intra-atom interactions NBONDS: found 16864 intra-atom interactions NBONDS: found 16896 intra-atom interactions NBONDS: found 16987 intra-atom interactions NBONDS: found 17055 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=25996.121 E(kin)=6180.483 temperature=3062.689 | | Etotal =19815.638 grad(E)=90.887 E(BOND)=2539.475 E(ANGL)=5621.011 | | E(DIHE)=0.000 E(IMPR)=2178.191 E(VDW )=623.067 E(CDIH)=957.805 | | E(NOE )=7717.532 E(PLAN)=178.557 | ------------------------------------------------------------------------------- NBONDS: found 17118 intra-atom interactions NBONDS: found 17136 intra-atom interactions NBONDS: found 17242 intra-atom interactions NBONDS: found 17304 intra-atom interactions NBONDS: found 17393 intra-atom interactions CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 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] : 0.00000 -0.00001 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] : 0.00000 -0.00001 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 16094 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=35989.801 E(kin)=6035.530 temperature=2990.858 | | Etotal =29954.271 grad(E)=176.540 E(BOND)=5201.122 E(ANGL)=11411.823 | | E(DIHE)=0.000 E(IMPR)=4546.018 E(VDW )=137.879 E(CDIH)=1091.513 | | E(NOE )=7398.598 E(PLAN)=167.318 | ------------------------------------------------------------------------------- NBONDS: found 16134 intra-atom interactions NBONDS: found 16092 intra-atom interactions NBONDS: found 16164 intra-atom interactions NBONDS: found 16237 intra-atom interactions NBONDS: found 16318 intra-atom interactions NBONDS: found 16330 intra-atom interactions NBONDS: found 16466 intra-atom interactions NBONDS: found 16547 intra-atom interactions NBONDS: found 16488 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=31909.042 E(kin)=6571.733 temperature=3256.570 | | Etotal =25337.310 grad(E)=132.610 E(BOND)=2922.426 E(ANGL)=8046.383 | | E(DIHE)=0.000 E(IMPR)=3022.957 E(VDW )=145.051 E(CDIH)=1291.863 | | E(NOE )=9736.511 E(PLAN)=172.118 | ------------------------------------------------------------------------------- NBONDS: found 16495 intra-atom interactions NBONDS: found 16542 intra-atom interactions NBONDS: found 16534 intra-atom interactions NBONDS: found 16603 intra-atom interactions NBONDS: found 16591 intra-atom interactions NBONDS: found 16580 intra-atom interactions NBONDS: found 16548 intra-atom interactions NBONDS: found 16544 intra-atom interactions NBONDS: found 16551 intra-atom interactions NBONDS: found 16532 intra-atom interactions NBONDS: found 16552 intra-atom interactions NBONDS: found 16518 intra-atom interactions NBONDS: found 16544 intra-atom interactions NBONDS: found 16549 intra-atom interactions NBONDS: found 16554 intra-atom interactions NBONDS: found 16606 intra-atom interactions NBONDS: found 16617 intra-atom interactions NBONDS: found 16618 intra-atom interactions NBONDS: found 16573 intra-atom interactions NBONDS: found 16585 intra-atom interactions NBONDS: found 16582 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=33948.719 E(kin)=7708.584 temperature=3819.927 | | Etotal =26240.135 grad(E)=152.827 E(BOND)=3193.171 E(ANGL)=8162.221 | | E(DIHE)=0.000 E(IMPR)=3171.145 E(VDW )=142.324 E(CDIH)=1081.383 | | E(NOE )=10307.363 E(PLAN)=182.529 | ------------------------------------------------------------------------------- NBONDS: found 16594 intra-atom interactions NBONDS: found 16597 intra-atom interactions NBONDS: found 16590 intra-atom interactions NBONDS: found 16589 intra-atom interactions NBONDS: found 16590 intra-atom interactions NBONDS: found 16575 intra-atom interactions NBONDS: found 16553 intra-atom interactions NBONDS: found 16536 intra-atom interactions NBONDS: found 16571 intra-atom interactions NBONDS: found 16584 intra-atom interactions NBONDS: found 16583 intra-atom interactions NBONDS: found 16599 intra-atom interactions NBONDS: found 16562 intra-atom interactions NBONDS: found 16565 intra-atom interactions NBONDS: found 16586 intra-atom interactions NBONDS: found 16587 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=31056.487 E(kin)=6875.784 temperature=3407.239 | | Etotal =24180.703 grad(E)=135.090 E(BOND)=2953.556 E(ANGL)=7050.252 | | E(DIHE)=0.000 E(IMPR)=2732.629 E(VDW )=139.322 E(CDIH)=1051.420 | | E(NOE )=10106.440 E(PLAN)=147.085 | ------------------------------------------------------------------------------- NBONDS: found 16552 intra-atom interactions NBONDS: found 16533 intra-atom interactions NBONDS: found 16500 intra-atom interactions NBONDS: found 16485 intra-atom interactions NBONDS: found 16447 intra-atom interactions NBONDS: found 16436 intra-atom interactions NBONDS: found 16441 intra-atom interactions NBONDS: found 16401 intra-atom interactions NBONDS: found 16425 intra-atom interactions NBONDS: found 16372 intra-atom interactions NBONDS: found 16352 intra-atom interactions NBONDS: found 16338 intra-atom interactions NBONDS: found 16316 intra-atom interactions NBONDS: found 16291 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=30158.800 E(kin)=6596.414 temperature=3268.800 | | Etotal =23562.386 grad(E)=126.409 E(BOND)=2594.778 E(ANGL)=6797.444 | | E(DIHE)=0.000 E(IMPR)=3029.934 E(VDW )=136.326 E(CDIH)=1034.095 | | E(NOE )=9780.740 E(PLAN)=189.069 | ------------------------------------------------------------------------------- NBONDS: found 16330 intra-atom interactions NBONDS: found 16326 intra-atom interactions NBONDS: found 16302 intra-atom interactions NBONDS: found 16367 intra-atom interactions NBONDS: found 16394 intra-atom interactions NBONDS: found 16340 intra-atom interactions NBONDS: found 16321 intra-atom interactions NBONDS: found 16303 intra-atom interactions NBONDS: found 16325 intra-atom interactions NBONDS: found 16342 intra-atom interactions NBONDS: found 16397 intra-atom interactions NBONDS: found 16445 intra-atom interactions NBONDS: found 16511 intra-atom interactions NBONDS: found 16645 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=29650.268 E(kin)=6164.988 temperature=3055.011 | | Etotal =23485.280 grad(E)=131.478 E(BOND)=3018.987 E(ANGL)=6556.457 | | E(DIHE)=0.000 E(IMPR)=3021.797 E(VDW )=138.809 E(CDIH)=971.294 | | E(NOE )=9539.047 E(PLAN)=238.889 | ------------------------------------------------------------------------------- NBONDS: found 16660 intra-atom interactions NBONDS: found 16755 intra-atom interactions NBONDS: found 16829 intra-atom interactions NBONDS: found 16903 intra-atom interactions NBONDS: found 16969 intra-atom interactions NBONDS: found 17025 intra-atom interactions NBONDS: found 17038 intra-atom interactions NBONDS: found 17095 intra-atom interactions NBONDS: found 17113 intra-atom interactions NBONDS: found 17146 intra-atom interactions NBONDS: found 17236 intra-atom interactions NBONDS: found 17250 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=29414.397 E(kin)=5848.479 temperature=2898.167 | | Etotal =23565.918 grad(E)=127.754 E(BOND)=2874.914 E(ANGL)=6867.036 | | E(DIHE)=0.000 E(IMPR)=2439.074 E(VDW )=152.371 E(CDIH)=1290.624 | | E(NOE )=9678.377 E(PLAN)=263.522 | ------------------------------------------------------------------------------- NBONDS: found 17286 intra-atom interactions NBONDS: found 17274 intra-atom interactions NBONDS: found 17299 intra-atom interactions NBONDS: found 17339 intra-atom interactions NBONDS: found 17404 intra-atom interactions NBONDS: found 17501 intra-atom interactions NBONDS: found 17551 intra-atom interactions NBONDS: found 17639 intra-atom interactions NBONDS: found 17667 intra-atom interactions NBONDS: found 17653 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=29648.158 E(kin)=6190.280 temperature=3067.544 | | Etotal =23457.878 grad(E)=121.110 E(BOND)=2608.877 E(ANGL)=6896.808 | | E(DIHE)=0.000 E(IMPR)=2851.016 E(VDW )=158.596 E(CDIH)=1134.643 | | E(NOE )=9500.570 E(PLAN)=307.370 | ------------------------------------------------------------------------------- NBONDS: found 17610 intra-atom interactions NBONDS: found 17633 intra-atom interactions NBONDS: found 17614 intra-atom interactions NBONDS: found 17586 intra-atom interactions NBONDS: found 17565 intra-atom interactions NBONDS: found 17562 intra-atom interactions NBONDS: found 17556 intra-atom interactions NBONDS: found 17628 intra-atom interactions NBONDS: found 17658 intra-atom interactions NBONDS: found 17620 intra-atom interactions NBONDS: found 17670 intra-atom interactions --------------- step= 800 at 1.60000 ps -------------------------------- | E(kin)+E(total)=29515.775 E(kin)=6472.783 temperature=3207.536 | | Etotal =23042.992 grad(E)=126.845 E(BOND)=3039.981 E(ANGL)=6443.738 | | E(DIHE)=0.000 E(IMPR)=2334.062 E(VDW )=166.623 E(CDIH)=1112.959 | | E(NOE )=9623.600 E(PLAN)=322.029 | ------------------------------------------------------------------------------- NBONDS: found 17670 intra-atom interactions NBONDS: found 17756 intra-atom interactions NBONDS: found 17754 intra-atom interactions NBONDS: found 17829 intra-atom interactions NBONDS: found 17845 intra-atom interactions NBONDS: found 17841 intra-atom interactions NBONDS: found 17822 intra-atom interactions NBONDS: found 17881 intra-atom interactions NBONDS: found 17878 intra-atom interactions NBONDS: found 17940 intra-atom interactions NBONDS: found 17937 intra-atom interactions --------------- step= 900 at 1.80000 ps -------------------------------- | E(kin)+E(total)=29173.391 E(kin)=6217.068 temperature=3080.818 | | Etotal =22956.323 grad(E)=121.209 E(BOND)=2583.732 E(ANGL)=6936.533 | | E(DIHE)=0.000 E(IMPR)=2365.505 E(VDW )=165.562 E(CDIH)=1064.010 | | E(NOE )=9524.307 E(PLAN)=316.674 | ------------------------------------------------------------------------------- NBONDS: found 17951 intra-atom interactions NBONDS: found 17970 intra-atom interactions NBONDS: found 18039 intra-atom interactions NBONDS: found 18014 intra-atom interactions NBONDS: found 18020 intra-atom interactions NBONDS: found 18042 intra-atom interactions NBONDS: found 18022 intra-atom interactions NBONDS: found 18006 intra-atom interactions NBONDS: found 18001 intra-atom interactions --------------- step= 1000 at 2.00000 ps -------------------------------- | E(kin)+E(total)=29327.006 E(kin)=6173.606 temperature=3059.281 | | Etotal =23153.400 grad(E)=123.196 E(BOND)=2791.723 E(ANGL)=7030.891 | | E(DIHE)=0.000 E(IMPR)=2200.620 E(VDW )=166.228 E(CDIH)=1033.491 | | E(NOE )=9641.835 E(PLAN)=288.612 | ------------------------------------------------------------------------------- NBONDS: found 17993 intra-atom interactions NBONDS: found 17951 intra-atom interactions NBONDS: found 17959 intra-atom interactions NBONDS: found 17874 intra-atom interactions NBONDS: found 17838 intra-atom interactions NBONDS: found 17771 intra-atom interactions NBONDS: found 17811 intra-atom interactions NBONDS: found 17781 intra-atom interactions NBONDS: found 17788 intra-atom interactions --------------- step= 1100 at 2.20000 ps -------------------------------- | E(kin)+E(total)=29352.653 E(kin)=5955.926 temperature=2951.412 | | Etotal =23396.727 grad(E)=125.305 E(BOND)=3246.241 E(ANGL)=6641.758 | | E(DIHE)=0.000 E(IMPR)=2094.838 E(VDW )=162.602 E(CDIH)=1024.478 | | E(NOE )=9901.691 E(PLAN)=325.118 | ------------------------------------------------------------------------------- NBONDS: found 17866 intra-atom interactions NBONDS: found 17928 intra-atom interactions NBONDS: found 17945 intra-atom interactions NBONDS: found 18000 intra-atom interactions NBONDS: found 18025 intra-atom interactions NBONDS: found 18136 intra-atom interactions NBONDS: found 18213 intra-atom interactions NBONDS: found 18285 intra-atom interactions NBONDS: found 18338 intra-atom interactions NBONDS: found 18434 intra-atom interactions NBONDS: found 18487 intra-atom interactions --------------- step= 1200 at 2.40000 ps -------------------------------- | E(kin)+E(total)=29602.911 E(kin)=6454.732 temperature=3198.591 | | Etotal =23148.179 grad(E)=124.681 E(BOND)=2648.785 E(ANGL)=6779.045 | | E(DIHE)=0.000 E(IMPR)=2342.850 E(VDW )=175.633 E(CDIH)=996.550 | | E(NOE )=9893.506 E(PLAN)=311.809 | ------------------------------------------------------------------------------- NBONDS: found 18635 intra-atom interactions NBONDS: found 18787 intra-atom interactions NBONDS: found 18929 intra-atom interactions NBONDS: found 19084 intra-atom interactions NBONDS: found 19246 intra-atom interactions NBONDS: found 19412 intra-atom interactions NBONDS: found 19474 intra-atom interactions NBONDS: found 19552 intra-atom interactions NBONDS: found 19611 intra-atom interactions NBONDS: found 19612 intra-atom interactions --------------- step= 1300 at 2.60000 ps -------------------------------- | E(kin)+E(total)=29015.804 E(kin)=6020.236 temperature=2983.280 | | Etotal =22995.568 grad(E)=134.297 E(BOND)=3033.470 E(ANGL)=6061.013 | | E(DIHE)=0.000 E(IMPR)=2149.212 E(VDW )=196.603 E(CDIH)=1192.999 | | E(NOE )=10009.730 E(PLAN)=352.541 | ------------------------------------------------------------------------------- NBONDS: found 19623 intra-atom interactions NBONDS: found 19637 intra-atom interactions NBONDS: found 19645 intra-atom interactions NBONDS: found 19581 intra-atom interactions NBONDS: found 19609 intra-atom interactions NBONDS: found 19708 intra-atom interactions NBONDS: found 19702 intra-atom interactions NBONDS: found 19757 intra-atom interactions NBONDS: found 19839 intra-atom interactions NBONDS: found 19922 intra-atom interactions --------------- step= 1400 at 2.80000 ps -------------------------------- | E(kin)+E(total)=28729.574 E(kin)=6016.483 temperature=2981.420 | | Etotal =22713.091 grad(E)=124.953 E(BOND)=2877.352 E(ANGL)=5818.967 | | E(DIHE)=0.000 E(IMPR)=2272.764 E(VDW )=203.427 E(CDIH)=1133.280 | | E(NOE )=10066.997 E(PLAN)=340.303 | ------------------------------------------------------------------------------- NBONDS: found 20028 intra-atom interactions NBONDS: found 20120 intra-atom interactions NBONDS: found 20211 intra-atom interactions NBONDS: found 20312 intra-atom interactions NBONDS: found 20412 intra-atom interactions NBONDS: found 20529 intra-atom interactions NBONDS: found 20724 intra-atom interactions NBONDS: found 20807 intra-atom interactions NBONDS: found 20934 intra-atom interactions --------------- step= 1500 at 3.00000 ps -------------------------------- | E(kin)+E(total)=28431.853 E(kin)=6023.852 temperature=2985.072 | | Etotal =22408.001 grad(E)=128.524 E(BOND)=3181.331 E(ANGL)=5531.804 | | E(DIHE)=0.000 E(IMPR)=1944.778 E(VDW )=213.794 E(CDIH)=1210.385 | | E(NOE )=9979.644 E(PLAN)=346.264 | ------------------------------------------------------------------------------- NBONDS: found 21074 intra-atom interactions NBONDS: found 21143 intra-atom interactions NBONDS: found 21214 intra-atom interactions NBONDS: found 21310 intra-atom interactions NBONDS: found 21348 intra-atom interactions NBONDS: found 21357 intra-atom interactions NBONDS: found 21348 intra-atom interactions NBONDS: found 21319 intra-atom interactions NBONDS: found 21318 intra-atom interactions NBONDS: found 21372 intra-atom interactions NBONDS: found 21363 intra-atom interactions NBONDS: found 21376 intra-atom interactions NBONDS: found 21403 intra-atom interactions NBONDS: found 21426 intra-atom interactions NBONDS: found 21431 intra-atom interactions NBONDS: found 21459 intra-atom interactions NBONDS: found 21510 intra-atom interactions NBONDS: found 21501 intra-atom interactions NBONDS: found 21499 intra-atom interactions NBONDS: found 21485 intra-atom interactions NBONDS: found 21486 intra-atom interactions NBONDS: found 21519 intra-atom interactions NBONDS: found 21507 intra-atom interactions NBONDS: found 21544 intra-atom interactions NBONDS: found 21559 intra-atom interactions NBONDS: found 21581 intra-atom interactions NBONDS: found 21620 intra-atom interactions NBONDS: found 21645 intra-atom interactions NBONDS: found 21639 intra-atom interactions NBONDS: found 21666 intra-atom interactions --------------- step= 1600 at 3.20000 ps -------------------------------- | E(kin)+E(total)=43599.667 E(kin)=12281.884 temperature=6086.189 | | Etotal =31317.783 grad(E)=226.226 E(BOND)=5593.955 E(ANGL)=8433.535 | | E(DIHE)=0.000 E(IMPR)=5158.830 E(VDW )=230.620 E(CDIH)=1065.232 | | E(NOE )=10457.498 E(PLAN)=378.112 | ------------------------------------------------------------------------------- NBONDS: found 21724 intra-atom interactions NBONDS: found 21751 intra-atom interactions NBONDS: found 21752 intra-atom interactions NBONDS: found 21758 intra-atom interactions NBONDS: found 21801 intra-atom interactions NBONDS: found 21791 intra-atom interactions NBONDS: found 21826 intra-atom interactions NBONDS: found 21842 intra-atom interactions NBONDS: found 21847 intra-atom interactions NBONDS: found 21852 intra-atom interactions NBONDS: found 21868 intra-atom interactions NBONDS: found 21913 intra-atom interactions NBONDS: found 21967 intra-atom interactions NBONDS: found 21965 intra-atom interactions NBONDS: found 21958 intra-atom interactions NBONDS: found 21983 intra-atom interactions NBONDS: found 21974 intra-atom interactions NBONDS: found 21973 intra-atom interactions NBONDS: found 21971 intra-atom interactions NBONDS: found 21972 intra-atom interactions NBONDS: found 21957 intra-atom interactions NBONDS: found 21903 intra-atom interactions NBONDS: found 21893 intra-atom interactions NBONDS: found 21918 intra-atom interactions NBONDS: found 21955 intra-atom interactions NBONDS: found 21953 intra-atom interactions NBONDS: found 21974 intra-atom interactions NBONDS: found 21981 intra-atom interactions NBONDS: found 21993 intra-atom interactions NBONDS: found 21998 intra-atom interactions NBONDS: found 22023 intra-atom interactions NBONDS: found 22041 intra-atom interactions NBONDS: found 22083 intra-atom interactions NBONDS: found 22099 intra-atom interactions NBONDS: found 22084 intra-atom interactions NBONDS: found 22085 intra-atom interactions NBONDS: found 22095 intra-atom interactions NBONDS: found 22112 intra-atom interactions NBONDS: found 22111 intra-atom interactions NBONDS: found 22089 intra-atom interactions NBONDS: found 22110 intra-atom interactions NBONDS: found 22136 intra-atom interactions NBONDS: found 22169 intra-atom interactions NBONDS: found 22157 intra-atom interactions NBONDS: found 22192 intra-atom interactions NBONDS: found 22185 intra-atom interactions --------------- step= 1700 at 3.40000 ps -------------------------------- | E(kin)+E(total)=42977.049 E(kin)=14589.482 temperature=7229.701 | | Etotal =28387.567 grad(E)=186.930 E(BOND)=3652.303 E(ANGL)=7326.382 | | E(DIHE)=0.000 E(IMPR)=5033.140 E(VDW )=240.541 E(CDIH)=1211.750 | | E(NOE )=10564.632 E(PLAN)=358.820 | ------------------------------------------------------------------------------- NBONDS: found 22156 intra-atom interactions NBONDS: found 22167 intra-atom interactions NBONDS: found 22173 intra-atom interactions NBONDS: found 22151 intra-atom interactions NBONDS: found 22137 intra-atom interactions NBONDS: found 22106 intra-atom interactions NBONDS: found 22101 intra-atom interactions NBONDS: found 22136 intra-atom interactions NBONDS: found 22140 intra-atom interactions NBONDS: found 22145 intra-atom interactions NBONDS: found 22164 intra-atom interactions NBONDS: found 22158 intra-atom interactions NBONDS: found 22182 intra-atom interactions NBONDS: found 22210 intra-atom interactions NBONDS: found 22196 intra-atom interactions NBONDS: found 22177 intra-atom interactions NBONDS: found 22170 intra-atom interactions NBONDS: found 22164 intra-atom interactions NBONDS: found 22148 intra-atom interactions NBONDS: found 22156 intra-atom interactions NBONDS: found 22122 intra-atom interactions NBONDS: found 22158 intra-atom interactions NBONDS: found 22179 intra-atom interactions NBONDS: found 22220 intra-atom interactions NBONDS: found 22258 intra-atom interactions NBONDS: found 22286 intra-atom interactions NBONDS: found 22318 intra-atom interactions NBONDS: found 22285 intra-atom interactions NBONDS: found 22247 intra-atom interactions --------------- step= 1800 at 3.60000 ps -------------------------------- | E(kin)+E(total)=29702.375 E(kin)=7262.257 temperature=3598.753 | | Etotal =22440.119 grad(E)=135.159 E(BOND)=3281.428 E(ANGL)=5327.101 | | E(DIHE)=0.000 E(IMPR)=2291.924 E(VDW )=242.403 E(CDIH)=1096.473 | | E(NOE )=9836.201 E(PLAN)=364.589 | ------------------------------------------------------------------------------- NBONDS: found 22175 intra-atom interactions NBONDS: found 22134 intra-atom interactions NBONDS: found 22106 intra-atom interactions NBONDS: found 22070 intra-atom interactions NBONDS: found 22037 intra-atom interactions NBONDS: found 22020 intra-atom interactions NBONDS: found 22000 intra-atom interactions NBONDS: found 21968 intra-atom interactions NBONDS: found 21928 intra-atom interactions NBONDS: found 21903 intra-atom interactions NBONDS: found 21940 intra-atom interactions NBONDS: found 21921 intra-atom interactions NBONDS: found 21930 intra-atom interactions NBONDS: found 21875 intra-atom interactions NBONDS: found 21893 intra-atom interactions NBONDS: found 21890 intra-atom interactions NBONDS: found 21915 intra-atom interactions NBONDS: found 22008 intra-atom interactions --------------- step= 1900 at 3.80000 ps -------------------------------- | E(kin)+E(total)=27601.925 E(kin)=6559.290 temperature=3250.403 | | Etotal =21042.636 grad(E)=125.385 E(BOND)=2725.673 E(ANGL)=5391.953 | | E(DIHE)=0.000 E(IMPR)=1953.827 E(VDW )=230.960 E(CDIH)=976.965 | | E(NOE )=9445.880 E(PLAN)=317.377 | ------------------------------------------------------------------------------- NBONDS: found 22121 intra-atom interactions NBONDS: found 22132 intra-atom interactions NBONDS: found 22118 intra-atom interactions NBONDS: found 22136 intra-atom interactions NBONDS: found 22107 intra-atom interactions NBONDS: found 22109 intra-atom interactions NBONDS: found 22193 intra-atom interactions NBONDS: found 22233 intra-atom interactions NBONDS: found 22297 intra-atom interactions NBONDS: found 22309 intra-atom interactions NBONDS: found 22272 intra-atom interactions NBONDS: found 22305 intra-atom interactions NBONDS: found 22361 intra-atom interactions NBONDS: found 22330 intra-atom interactions NBONDS: found 22374 intra-atom interactions NBONDS: found 22346 intra-atom interactions NBONDS: found 22379 intra-atom interactions --------------- step= 2000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=27253.374 E(kin)=6469.071 temperature=3205.696 | | Etotal =20784.303 grad(E)=123.293 E(BOND)=2717.633 E(ANGL)=5135.244 | | E(DIHE)=0.000 E(IMPR)=1838.530 E(VDW )=243.088 E(CDIH)=1051.117 | | E(NOE )=9497.506 E(PLAN)=301.184 | ------------------------------------------------------------------------------- NBONDS: found 22369 intra-atom interactions NBONDS: found 22363 intra-atom interactions NBONDS: found 22360 intra-atom interactions NBONDS: found 22335 intra-atom interactions NBONDS: found 22321 intra-atom interactions NBONDS: found 22317 intra-atom interactions NBONDS: found 22318 intra-atom interactions NBONDS: found 22342 intra-atom interactions NBONDS: found 22352 intra-atom interactions NBONDS: found 22361 intra-atom interactions NBONDS: found 22392 intra-atom interactions NBONDS: found 22376 intra-atom interactions NBONDS: found 22410 intra-atom interactions NBONDS: found 22405 intra-atom interactions NBONDS: found 22394 intra-atom interactions NBONDS: found 22373 intra-atom interactions NBONDS: found 22368 intra-atom interactions NBONDS: found 22339 intra-atom interactions NBONDS: found 22335 intra-atom interactions NBONDS: found 22334 intra-atom interactions NBONDS: found 22338 intra-atom interactions NBONDS: found 22357 intra-atom interactions NBONDS: found 22385 intra-atom interactions NBONDS: found 22391 intra-atom interactions NBONDS: found 22417 intra-atom interactions NBONDS: found 22437 intra-atom interactions NBONDS: found 22485 intra-atom interactions NBONDS: found 22514 intra-atom interactions NBONDS: found 22491 intra-atom interactions NBONDS: found 22464 intra-atom interactions NBONDS: found 22474 intra-atom interactions NBONDS: found 22525 intra-atom interactions NBONDS: found 22557 intra-atom interactions --------------- step= 2100 at 4.20000 ps -------------------------------- | E(kin)+E(total)=43659.118 E(kin)=11791.746 temperature=5843.305 | | Etotal =31867.372 grad(E)=620.169 E(BOND)=5063.959 E(ANGL)=5996.659 | | E(DIHE)=0.000 E(IMPR)=8982.937 E(VDW )=246.513 E(CDIH)=981.046 | | E(NOE )=10254.863 E(PLAN)=341.394 | ------------------------------------------------------------------------------- NBONDS: found 22526 intra-atom interactions NBONDS: found 22497 intra-atom interactions NBONDS: found 22465 intra-atom interactions NBONDS: found 22474 intra-atom interactions NBONDS: found 22455 intra-atom interactions NBONDS: found 22446 intra-atom interactions NBONDS: found 22443 intra-atom interactions NBONDS: found 22473 intra-atom interactions NBONDS: found 22476 intra-atom interactions NBONDS: found 22477 intra-atom interactions NBONDS: found 22477 intra-atom interactions NBONDS: found 22466 intra-atom interactions NBONDS: found 22447 intra-atom interactions NBONDS: found 22465 intra-atom interactions NBONDS: found 22438 intra-atom interactions NBONDS: found 22390 intra-atom interactions NBONDS: found 22364 intra-atom interactions NBONDS: found 22368 intra-atom interactions NBONDS: found 22320 intra-atom interactions NBONDS: found 22275 intra-atom interactions NBONDS: found 22278 intra-atom interactions NBONDS: found 22304 intra-atom interactions NBONDS: found 22306 intra-atom interactions NBONDS: found 22331 intra-atom interactions NBONDS: found 22332 intra-atom interactions NBONDS: found 22340 intra-atom interactions NBONDS: found 22320 intra-atom interactions NBONDS: found 22333 intra-atom interactions NBONDS: found 22373 intra-atom interactions NBONDS: found 22415 intra-atom interactions NBONDS: found 22371 intra-atom interactions NBONDS: found 22332 intra-atom interactions NBONDS: found 22331 intra-atom interactions --------------- step= 2200 at 4.40000 ps -------------------------------- | E(kin)+E(total)=29126.611 E(kin)=7871.957 temperature=3900.885 | | Etotal =21254.654 grad(E)=184.093 E(BOND)=3038.677 E(ANGL)=4928.021 | | E(DIHE)=0.000 E(IMPR)=2997.050 E(VDW )=245.473 E(CDIH)=1073.914 | | E(NOE )=8714.251 E(PLAN)=257.268 | ------------------------------------------------------------------------------- NBONDS: found 22349 intra-atom interactions NBONDS: found 22315 intra-atom interactions NBONDS: found 22272 intra-atom interactions NBONDS: found 22273 intra-atom interactions NBONDS: found 22262 intra-atom interactions NBONDS: found 22285 intra-atom interactions NBONDS: found 22341 intra-atom interactions NBONDS: found 22367 intra-atom interactions NBONDS: found 22434 intra-atom interactions NBONDS: found 22470 intra-atom interactions NBONDS: found 22491 intra-atom interactions NBONDS: found 22561 intra-atom interactions NBONDS: found 22549 intra-atom interactions NBONDS: found 22583 intra-atom interactions NBONDS: found 22638 intra-atom interactions NBONDS: found 22629 intra-atom interactions NBONDS: found 22638 intra-atom interactions NBONDS: found 22606 intra-atom interactions NBONDS: found 22636 intra-atom interactions NBONDS: found 22659 intra-atom interactions NBONDS: found 22650 intra-atom interactions NBONDS: found 22713 intra-atom interactions NBONDS: found 22729 intra-atom interactions --------------- step= 2300 at 4.60000 ps -------------------------------- | E(kin)+E(total)=26535.558 E(kin)=6075.001 temperature=3010.418 | | Etotal =20460.557 grad(E)=152.271 E(BOND)=2886.053 E(ANGL)=4887.290 | | E(DIHE)=0.000 E(IMPR)=2358.796 E(VDW )=254.230 E(CDIH)=1080.429 | | E(NOE )=8770.720 E(PLAN)=223.038 | ------------------------------------------------------------------------------- NBONDS: found 22752 intra-atom interactions NBONDS: found 22781 intra-atom interactions NBONDS: found 22802 intra-atom interactions NBONDS: found 22800 intra-atom interactions NBONDS: found 22772 intra-atom interactions NBONDS: found 22747 intra-atom interactions NBONDS: found 22689 intra-atom interactions NBONDS: found 22656 intra-atom interactions NBONDS: found 22594 intra-atom interactions NBONDS: found 22557 intra-atom interactions NBONDS: found 22544 intra-atom interactions NBONDS: found 22516 intra-atom interactions NBONDS: found 22514 intra-atom interactions NBONDS: found 22587 intra-atom interactions NBONDS: found 22599 intra-atom interactions NBONDS: found 22583 intra-atom interactions NBONDS: found 22578 intra-atom interactions NBONDS: found 22602 intra-atom interactions NBONDS: found 22586 intra-atom interactions NBONDS: found 22581 intra-atom interactions --------------- step= 2400 at 4.80000 ps -------------------------------- | E(kin)+E(total)=26299.009 E(kin)=6912.507 temperature=3425.437 | | Etotal =19386.502 grad(E)=140.971 E(BOND)=3477.761 E(ANGL)=4850.152 | | E(DIHE)=0.000 E(IMPR)=1357.803 E(VDW )=251.605 E(CDIH)=993.737 | | E(NOE )=8242.799 E(PLAN)=212.644 | ------------------------------------------------------------------------------- NBONDS: found 22603 intra-atom interactions NBONDS: found 22586 intra-atom interactions NBONDS: found 22634 intra-atom interactions NBONDS: found 22620 intra-atom interactions NBONDS: found 22663 intra-atom interactions NBONDS: found 22712 intra-atom interactions NBONDS: found 22756 intra-atom interactions NBONDS: found 22809 intra-atom interactions NBONDS: found 22852 intra-atom interactions NBONDS: found 22936 intra-atom interactions NBONDS: found 22901 intra-atom interactions NBONDS: found 22916 intra-atom interactions NBONDS: found 22964 intra-atom interactions NBONDS: found 22988 intra-atom interactions NBONDS: found 23029 intra-atom interactions NBONDS: found 23066 intra-atom interactions NBONDS: found 23075 intra-atom interactions NBONDS: found 23107 intra-atom interactions --------------- step= 2500 at 5.00000 ps -------------------------------- | E(kin)+E(total)=25528.560 E(kin)=6726.612 temperature=3333.319 | | Etotal =18801.948 grad(E)=143.691 E(BOND)=2419.839 E(ANGL)=4848.518 | | E(DIHE)=0.000 E(IMPR)=1872.877 E(VDW )=273.239 E(CDIH)=1046.562 | | E(NOE )=8091.375 E(PLAN)=249.539 | ------------------------------------------------------------------------------- NBONDS: found 23202 intra-atom interactions NBONDS: found 23193 intra-atom interactions NBONDS: found 23203 intra-atom interactions NBONDS: found 23201 intra-atom interactions NBONDS: found 23261 intra-atom interactions NBONDS: found 23208 intra-atom interactions NBONDS: found 23258 intra-atom interactions NBONDS: found 23272 intra-atom interactions NBONDS: found 23286 intra-atom interactions NBONDS: found 23272 intra-atom interactions NBONDS: found 23272 intra-atom interactions NBONDS: found 23319 intra-atom interactions NBONDS: found 23306 intra-atom interactions NBONDS: found 23368 intra-atom interactions NBONDS: found 23385 intra-atom interactions NBONDS: found 23405 intra-atom interactions NBONDS: found 23379 intra-atom interactions NBONDS: found 23317 intra-atom interactions --------------- step= 2600 at 5.20000 ps -------------------------------- | E(kin)+E(total)=25264.512 E(kin)=6070.010 temperature=3007.945 | | Etotal =19194.502 grad(E)=135.489 E(BOND)=3002.165 E(ANGL)=4712.842 | | E(DIHE)=0.000 E(IMPR)=1786.779 E(VDW )=272.239 E(CDIH)=1118.936 | | E(NOE )=8140.742 E(PLAN)=160.800 | ------------------------------------------------------------------------------- NBONDS: found 23315 intra-atom interactions NBONDS: found 23255 intra-atom interactions NBONDS: found 23243 intra-atom interactions NBONDS: found 23203 intra-atom interactions NBONDS: found 23211 intra-atom interactions NBONDS: found 23265 intra-atom interactions NBONDS: found 23334 intra-atom interactions NBONDS: found 23436 intra-atom interactions NBONDS: found 23571 intra-atom interactions NBONDS: found 23678 intra-atom interactions NBONDS: found 23758 intra-atom interactions NBONDS: found 23785 intra-atom interactions NBONDS: found 23865 intra-atom interactions NBONDS: found 23941 intra-atom interactions NBONDS: found 24000 intra-atom interactions NBONDS: found 24073 intra-atom interactions NBONDS: found 24117 intra-atom interactions NBONDS: found 24148 intra-atom interactions --------------- step= 2700 at 5.40000 ps -------------------------------- | E(kin)+E(total)=25435.958 E(kin)=5781.162 temperature=2864.809 | | Etotal =19654.796 grad(E)=138.178 E(BOND)=2636.607 E(ANGL)=5379.449 | | E(DIHE)=0.000 E(IMPR)=1759.863 E(VDW )=287.599 E(CDIH)=1072.054 | | E(NOE )=8311.147 E(PLAN)=208.077 | ------------------------------------------------------------------------------- NBONDS: found 24177 intra-atom interactions NBONDS: found 24243 intra-atom interactions NBONDS: found 24307 intra-atom interactions NBONDS: found 24373 intra-atom interactions NBONDS: found 24375 intra-atom interactions NBONDS: found 24359 intra-atom interactions NBONDS: found 24367 intra-atom interactions NBONDS: found 24424 intra-atom interactions NBONDS: found 24418 intra-atom interactions NBONDS: found 24391 intra-atom interactions NBONDS: found 24357 intra-atom interactions NBONDS: found 24292 intra-atom interactions NBONDS: found 24240 intra-atom interactions NBONDS: found 24294 intra-atom interactions NBONDS: found 24233 intra-atom interactions --------------- step= 2800 at 5.60000 ps -------------------------------- | E(kin)+E(total)=25291.521 E(kin)=6305.950 temperature=3124.863 | | Etotal =18985.571 grad(E)=124.506 E(BOND)=2675.233 E(ANGL)=5377.130 | | E(DIHE)=0.000 E(IMPR)=1568.224 E(VDW )=289.394 E(CDIH)=980.334 | | E(NOE )=7841.375 E(PLAN)=253.880 | ------------------------------------------------------------------------------- NBONDS: found 24219 intra-atom interactions NBONDS: found 24203 intra-atom interactions NBONDS: found 24188 intra-atom interactions NBONDS: found 24171 intra-atom interactions NBONDS: found 24161 intra-atom interactions NBONDS: found 24148 intra-atom interactions NBONDS: found 24179 intra-atom interactions NBONDS: found 24274 intra-atom interactions NBONDS: found 24287 intra-atom interactions NBONDS: found 24333 intra-atom interactions NBONDS: found 24336 intra-atom interactions NBONDS: found 24347 intra-atom interactions NBONDS: found 24371 intra-atom interactions NBONDS: found 24459 intra-atom interactions NBONDS: found 24474 intra-atom interactions --------------- step= 2900 at 5.80000 ps -------------------------------- | E(kin)+E(total)=25090.846 E(kin)=6138.390 temperature=3041.830 | | Etotal =18952.455 grad(E)=118.314 E(BOND)=2685.439 E(ANGL)=5298.368 | | E(DIHE)=0.000 E(IMPR)=1340.974 E(VDW )=296.398 E(CDIH)=1026.976 | | E(NOE )=8115.996 E(PLAN)=188.304 | ------------------------------------------------------------------------------- NBONDS: found 24492 intra-atom interactions NBONDS: found 24449 intra-atom interactions NBONDS: found 24490 intra-atom interactions NBONDS: found 24478 intra-atom interactions NBONDS: found 24507 intra-atom interactions NBONDS: found 24547 intra-atom interactions NBONDS: found 24596 intra-atom interactions NBONDS: found 24719 intra-atom interactions NBONDS: found 24734 intra-atom interactions NBONDS: found 24777 intra-atom interactions NBONDS: found 24757 intra-atom interactions NBONDS: found 24814 intra-atom interactions --------------- step= 3000 at 6.00000 ps -------------------------------- | E(kin)+E(total)=25320.215 E(kin)=6259.387 temperature=3101.789 | | Etotal =19060.828 grad(E)=119.877 E(BOND)=2799.441 E(ANGL)=4864.931 | | E(DIHE)=0.000 E(IMPR)=1489.135 E(VDW )=303.178 E(CDIH)=1022.975 | | E(NOE )=8343.616 E(PLAN)=237.552 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 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] : 0.00000 -0.00001 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] : 0.00000 -0.00001 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 24821 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=39050.476 E(kin)=6259.387 temperature=3101.789 | | Etotal =32791.089 grad(E)=292.834 E(BOND)=6998.603 E(ANGL)=12162.327 | | E(DIHE)=0.000 E(IMPR)=3722.838 E(VDW )=303.178 E(CDIH)=1022.975 | | E(NOE )=8343.616 E(PLAN)=237.552 | ------------------------------------------------------------------------------- NBONDS: found 24812 intra-atom interactions NBONDS: found 24941 intra-atom interactions NBONDS: found 25114 intra-atom interactions NBONDS: found 25209 intra-atom interactions NBONDS: found 25248 intra-atom interactions NBONDS: found 25293 intra-atom interactions NBONDS: found 25332 intra-atom interactions NBONDS: found 25390 intra-atom interactions NBONDS: found 25531 intra-atom interactions NBONDS: found 25591 intra-atom interactions NBONDS: found 25676 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=31588.231 E(kin)=6344.620 temperature=3144.026 | | Etotal =25243.611 grad(E)=229.292 E(BOND)=2804.988 E(ANGL)=7415.981 | | E(DIHE)=0.000 E(IMPR)=1775.182 E(VDW )=328.194 E(CDIH)=1166.577 | | E(NOE )=11439.092 E(PLAN)=313.598 | ------------------------------------------------------------------------------- NBONDS: found 25688 intra-atom interactions NBONDS: found 25683 intra-atom interactions NBONDS: found 25661 intra-atom interactions NBONDS: found 25608 intra-atom interactions NBONDS: found 25596 intra-atom interactions NBONDS: found 25569 intra-atom interactions NBONDS: found 25546 intra-atom interactions NBONDS: found 25552 intra-atom interactions NBONDS: found 25484 intra-atom interactions NBONDS: found 25511 intra-atom interactions NBONDS: found 25600 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=28676.325 E(kin)=6189.237 temperature=3067.027 | | Etotal =22487.088 grad(E)=191.091 E(BOND)=2771.678 E(ANGL)=6112.817 | | E(DIHE)=0.000 E(IMPR)=1558.945 E(VDW )=331.311 E(CDIH)=969.834 | | E(NOE )=10345.952 E(PLAN)=396.552 | ------------------------------------------------------------------------------- NBONDS: found 25733 intra-atom interactions NBONDS: found 25810 intra-atom interactions NBONDS: found 25838 intra-atom interactions NBONDS: found 25864 intra-atom interactions NBONDS: found 25887 intra-atom interactions NBONDS: found 25925 intra-atom interactions NBONDS: found 25917 intra-atom interactions NBONDS: found 25916 intra-atom interactions NBONDS: found 25955 intra-atom interactions NBONDS: found 25986 intra-atom interactions NBONDS: found 26059 intra-atom interactions NBONDS: found 26033 intra-atom interactions NBONDS: found 26043 intra-atom interactions NBONDS: found 26068 intra-atom interactions NBONDS: found 26031 intra-atom interactions NBONDS: found 26007 intra-atom interactions NBONDS: found 25971 intra-atom interactions NBONDS: found 25954 intra-atom interactions NBONDS: found 25887 intra-atom interactions NBONDS: found 25870 intra-atom interactions NBONDS: found 25835 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=30890.502 E(kin)=6942.088 temperature=3440.096 | | Etotal =23948.414 grad(E)=265.047 E(BOND)=3597.559 E(ANGL)=6582.398 | | E(DIHE)=0.000 E(IMPR)=2123.460 E(VDW )=337.371 E(CDIH)=924.457 | | E(NOE )=10013.856 E(PLAN)=369.313 | ------------------------------------------------------------------------------- NBONDS: found 25822 intra-atom interactions NBONDS: found 25824 intra-atom interactions NBONDS: found 25788 intra-atom interactions NBONDS: found 25822 intra-atom interactions NBONDS: found 25832 intra-atom interactions NBONDS: found 25913 intra-atom interactions NBONDS: found 25920 intra-atom interactions NBONDS: found 25897 intra-atom interactions NBONDS: found 25865 intra-atom interactions NBONDS: found 25854 intra-atom interactions NBONDS: found 25833 intra-atom interactions NBONDS: found 25817 intra-atom interactions NBONDS: found 25863 intra-atom interactions NBONDS: found 25879 intra-atom interactions NBONDS: found 25859 intra-atom interactions NBONDS: found 25814 intra-atom interactions NBONDS: found 25792 intra-atom interactions NBONDS: found 25793 intra-atom interactions NBONDS: found 25778 intra-atom interactions NBONDS: found 25819 intra-atom interactions NBONDS: found 25842 intra-atom interactions NBONDS: found 25864 intra-atom interactions NBONDS: found 25894 intra-atom interactions NBONDS: found 25887 intra-atom interactions NBONDS: found 25882 intra-atom interactions NBONDS: found 25921 intra-atom interactions NBONDS: found 25914 intra-atom interactions NBONDS: found 25897 intra-atom interactions NBONDS: found 25904 intra-atom interactions NBONDS: found 25927 intra-atom interactions NBONDS: found 25948 intra-atom interactions NBONDS: found 25948 intra-atom interactions NBONDS: found 25956 intra-atom interactions NBONDS: found 25947 intra-atom interactions NBONDS: found 25963 intra-atom interactions NBONDS: found 25963 intra-atom interactions NBONDS: found 25969 intra-atom interactions NBONDS: found 26011 intra-atom interactions NBONDS: found 26038 intra-atom interactions NBONDS: found 26043 intra-atom interactions NBONDS: found 26021 intra-atom interactions NBONDS: found 26048 intra-atom interactions NBONDS: found 26052 intra-atom interactions NBONDS: found 26060 intra-atom interactions NBONDS: found 26086 intra-atom interactions NBONDS: found 26108 intra-atom interactions NBONDS: found 26095 intra-atom interactions NBONDS: found 26089 intra-atom interactions NBONDS: found 26029 intra-atom interactions NBONDS: found 25969 intra-atom interactions NBONDS: found 25915 intra-atom interactions NBONDS: found 25919 intra-atom interactions NBONDS: found 25924 intra-atom interactions NBONDS: found 25917 intra-atom interactions NBONDS: found 25894 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=120939.639 E(kin)=49106.290 temperature=24334.229 | | Etotal =71833.349 grad(E)=660.660 E(BOND)=31628.603 E(ANGL)=16824.728 | | E(DIHE)=0.000 E(IMPR)=7115.740 E(VDW )=340.034 E(CDIH)=1031.232 | | E(NOE )=14513.108 E(PLAN)=379.904 | ------------------------------------------------------------------------------- NBONDS: found 25888 intra-atom interactions NBONDS: found 25897 intra-atom interactions NBONDS: found 25888 intra-atom interactions NBONDS: found 25928 intra-atom interactions NBONDS: found 25955 intra-atom interactions NBONDS: found 25957 intra-atom interactions NBONDS: found 25940 intra-atom interactions NBONDS: found 25947 intra-atom interactions NBONDS: found 25968 intra-atom interactions NBONDS: found 25957 intra-atom interactions NBONDS: found 25976 intra-atom interactions NBONDS: found 25999 intra-atom interactions NBONDS: found 25968 intra-atom interactions NBONDS: found 25962 intra-atom interactions NBONDS: found 25958 intra-atom interactions NBONDS: found 25925 intra-atom interactions NBONDS: found 25933 intra-atom interactions NBONDS: found 25930 intra-atom interactions NBONDS: found 25947 intra-atom interactions NBONDS: found 25954 intra-atom interactions NBONDS: found 25989 intra-atom interactions NBONDS: found 26002 intra-atom interactions NBONDS: found 26006 intra-atom interactions NBONDS: found 26009 intra-atom interactions NBONDS: found 26011 intra-atom interactions NBONDS: found 25956 intra-atom interactions NBONDS: found 25926 intra-atom interactions NBONDS: found 25917 intra-atom interactions NBONDS: found 25929 intra-atom interactions NBONDS: found 25944 intra-atom interactions NBONDS: found 25938 intra-atom interactions NBONDS: found 25944 intra-atom interactions NBONDS: found 25981 intra-atom interactions NBONDS: found 26065 intra-atom interactions NBONDS: found 26133 intra-atom interactions NBONDS: found 26159 intra-atom interactions NBONDS: found 26184 intra-atom interactions NBONDS: found 26213 intra-atom interactions NBONDS: found 26235 intra-atom interactions NBONDS: found 26251 intra-atom interactions NBONDS: found 26264 intra-atom interactions NBONDS: found 26248 intra-atom interactions NBONDS: found 26293 intra-atom interactions NBONDS: found 26295 intra-atom interactions NBONDS: found 26326 intra-atom interactions NBONDS: found 26327 intra-atom interactions NBONDS: found 26352 intra-atom interactions NBONDS: found 26290 intra-atom interactions NBONDS: found 26279 intra-atom interactions NBONDS: found 26264 intra-atom interactions NBONDS: found 26259 intra-atom interactions NBONDS: found 26222 intra-atom interactions NBONDS: found 26225 intra-atom interactions NBONDS: found 26189 intra-atom interactions NBONDS: found 26192 intra-atom interactions NBONDS: found 26184 intra-atom interactions NBONDS: found 26204 intra-atom interactions NBONDS: found 26202 intra-atom interactions NBONDS: found 26181 intra-atom interactions NBONDS: found 26180 intra-atom interactions NBONDS: found 26178 intra-atom interactions NBONDS: found 26177 intra-atom interactions NBONDS: found 26179 intra-atom interactions NBONDS: found 26137 intra-atom interactions NBONDS: found 26141 intra-atom interactions NBONDS: found 26153 intra-atom interactions NBONDS: found 26209 intra-atom interactions NBONDS: found 26210 intra-atom interactions NBONDS: found 26228 intra-atom interactions NBONDS: found 26212 intra-atom interactions NBONDS: found 26193 intra-atom interactions NBONDS: found 26158 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=106846.073 E(kin)=43570.632 temperature=21591.078 | | Etotal =63275.441 grad(E)=675.664 E(BOND)=22825.005 E(ANGL)=16254.434 | | E(DIHE)=0.000 E(IMPR)=9654.867 E(VDW )=343.586 E(CDIH)=852.539 | | E(NOE )=12945.667 E(PLAN)=399.344 | ------------------------------------------------------------------------------- NBONDS: found 26104 intra-atom interactions NBONDS: found 26132 intra-atom interactions NBONDS: found 26120 intra-atom interactions NBONDS: found 26154 intra-atom interactions NBONDS: found 26149 intra-atom interactions NBONDS: found 26124 intra-atom interactions NBONDS: found 26151 intra-atom interactions NBONDS: found 26120 intra-atom interactions NBONDS: found 26168 intra-atom interactions NBONDS: found 26195 intra-atom interactions NBONDS: found 26197 intra-atom interactions NBONDS: found 26167 intra-atom interactions NBONDS: found 26167 intra-atom interactions NBONDS: found 26160 intra-atom interactions NBONDS: found 26135 intra-atom interactions NBONDS: found 26125 intra-atom interactions NBONDS: found 26104 intra-atom interactions NBONDS: found 26098 intra-atom interactions NBONDS: found 26078 intra-atom interactions NBONDS: found 26077 intra-atom interactions NBONDS: found 26105 intra-atom interactions NBONDS: found 26111 intra-atom interactions NBONDS: found 26101 intra-atom interactions NBONDS: found 26091 intra-atom interactions NBONDS: found 26063 intra-atom interactions NBONDS: found 26057 intra-atom interactions NBONDS: found 26063 intra-atom interactions NBONDS: found 26064 intra-atom interactions NBONDS: found 26044 intra-atom interactions NBONDS: found 26020 intra-atom interactions NBONDS: found 26060 intra-atom interactions NBONDS: found 26040 intra-atom interactions NBONDS: found 26038 intra-atom interactions NBONDS: found 26038 intra-atom interactions NBONDS: found 26051 intra-atom interactions NBONDS: found 26026 intra-atom interactions NBONDS: found 25975 intra-atom interactions NBONDS: found 25914 intra-atom interactions NBONDS: found 25852 intra-atom interactions NBONDS: found 25822 intra-atom interactions NBONDS: found 25783 intra-atom interactions NBONDS: found 25780 intra-atom interactions NBONDS: found 25776 intra-atom interactions NBONDS: found 25775 intra-atom interactions NBONDS: found 25791 intra-atom interactions NBONDS: found 25823 intra-atom interactions NBONDS: found 25790 intra-atom interactions NBONDS: found 25774 intra-atom interactions NBONDS: found 25756 intra-atom interactions NBONDS: found 25737 intra-atom interactions NBONDS: found 25752 intra-atom interactions NBONDS: found 25723 intra-atom interactions NBONDS: found 25722 intra-atom interactions NBONDS: found 25689 intra-atom interactions NBONDS: found 25658 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=50023.256 E(kin)=16979.198 temperature=8413.906 | | Etotal =33044.058 grad(E)=408.418 E(BOND)=7558.512 E(ANGL)=10912.040 | | E(DIHE)=0.000 E(IMPR)=2420.444 E(VDW )=325.506 E(CDIH)=868.233 | | E(NOE )=10572.437 E(PLAN)=386.887 | ------------------------------------------------------------------------------- NBONDS: found 25669 intra-atom interactions NBONDS: found 25698 intra-atom interactions NBONDS: found 25734 intra-atom interactions NBONDS: found 25750 intra-atom interactions NBONDS: found 25739 intra-atom interactions NBONDS: found 25735 intra-atom interactions NBONDS: found 25734 intra-atom interactions NBONDS: found 25711 intra-atom interactions NBONDS: found 25717 intra-atom interactions NBONDS: found 25733 intra-atom interactions NBONDS: found 25673 intra-atom interactions NBONDS: found 25635 intra-atom interactions NBONDS: found 25630 intra-atom interactions NBONDS: found 25606 intra-atom interactions NBONDS: found 25558 intra-atom interactions NBONDS: found 25565 intra-atom interactions NBONDS: found 25598 intra-atom interactions NBONDS: found 25609 intra-atom interactions NBONDS: found 25620 intra-atom interactions NBONDS: found 25627 intra-atom interactions NBONDS: found 25620 intra-atom interactions NBONDS: found 25618 intra-atom interactions NBONDS: found 25571 intra-atom interactions NBONDS: found 25580 intra-atom interactions NBONDS: found 25582 intra-atom interactions NBONDS: found 25632 intra-atom interactions NBONDS: found 25657 intra-atom interactions NBONDS: found 25682 intra-atom interactions NBONDS: found 25697 intra-atom interactions NBONDS: found 25698 intra-atom interactions NBONDS: found 25657 intra-atom interactions NBONDS: found 25660 intra-atom interactions NBONDS: found 25641 intra-atom interactions NBONDS: found 25624 intra-atom interactions NBONDS: found 25607 intra-atom interactions NBONDS: found 25587 intra-atom interactions NBONDS: found 25573 intra-atom interactions NBONDS: found 25616 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=33603.874 E(kin)=7806.477 temperature=3868.437 | | Etotal =25797.397 grad(E)=352.495 E(BOND)=4081.170 E(ANGL)=6870.484 | | E(DIHE)=0.000 E(IMPR)=3269.841 E(VDW )=327.097 E(CDIH)=841.595 | | E(NOE )=10038.482 E(PLAN)=368.727 | ------------------------------------------------------------------------------- NBONDS: found 25605 intra-atom interactions NBONDS: found 25589 intra-atom interactions NBONDS: found 25568 intra-atom interactions NBONDS: found 25639 intra-atom interactions NBONDS: found 25637 intra-atom interactions NBONDS: found 25716 intra-atom interactions NBONDS: found 25732 intra-atom interactions NBONDS: found 25789 intra-atom interactions NBONDS: found 25787 intra-atom interactions NBONDS: found 25811 intra-atom interactions NBONDS: found 25821 intra-atom interactions NBONDS: found 25793 intra-atom interactions NBONDS: found 25720 intra-atom interactions CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 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:16-Aug-96 17:44:42 created by user: COOR>ATOM 1 P GUA 1 11.872 3.941 8.682 1.00 0.00 A COOR>ATOM 2 O1P GUA 1 11.876 4.996 9.328 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 = 2.9236 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.9923 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.0064 R.m.s. diff. between fitted set and comp. set for selected atoms = 1.9682 R.m.s. diff. between fitted set and comp. set for selected atoms = 1.8775 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.0227 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.2497 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.9572 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.5548 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.9416 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.3139 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.3453 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.7622 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.0164 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.1063 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.1162 R.m.s. diff. between fitted set and comp. set for selected atoms = 1.5921 R.m.s. diff. between fitted set and comp. set for selected atoms = 1.8365 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.4697 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.1568 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.7666 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 15518 intra-atom interactions NBONDS: found 15580 intra-atom interactions NBONDS: found 15663 intra-atom interactions NBONDS: found 15720 intra-atom interactions NBONDS: found 15793 intra-atom interactions NBONDS: found 15838 intra-atom interactions --------------- cycle= 10 ------ stepsize= 0.0002 ----------------------- | Etotal =110064.398 grad(E)=281.253 E(BOND)=12332.863 E(VDW )=11860.898 | | E(CDIH)=4343.091 E(NOE )=80941.030 E(PLAN)=586.517 | ------------------------------------------------------------------------------- NBONDS: found 15849 intra-atom interactions NBONDS: found 15783 intra-atom interactions NBONDS: found 15713 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0001 ----------------------- | Etotal =59049.900 grad(E)=168.103 E(BOND)=4565.648 E(VDW )=7974.301 | | E(CDIH)=3100.795 E(NOE )=43086.329 E(PLAN)=322.827 | ------------------------------------------------------------------------------- NBONDS: found 15603 intra-atom interactions NBONDS: found 15547 intra-atom interactions --------------- cycle= 30 ------ stepsize= 0.0002 ----------------------- | Etotal =40128.217 grad(E)=150.388 E(BOND)=2808.803 E(VDW )=5322.949 | | E(CDIH)=2366.345 E(NOE )=29423.635 E(PLAN)=206.485 | ------------------------------------------------------------------------------- NBONDS: found 15459 intra-atom interactions NBONDS: found 15319 intra-atom interactions --------------- cycle= 40 ------ stepsize= 0.0002 ----------------------- | Etotal =31394.650 grad(E)=92.889 E(BOND)=1276.459 E(VDW )=4409.083 | | E(CDIH)=2008.095 E(NOE )=23499.867 E(PLAN)=201.146 | ------------------------------------------------------------------------------- NBONDS: found 15248 intra-atom interactions NBONDS: found 15113 intra-atom interactions --------------- cycle= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =26386.782 grad(E)=65.998 E(BOND)=802.881 E(VDW )=3531.532 | | E(CDIH)=1903.217 E(NOE )=19913.149 E(PLAN)=236.003 | ------------------------------------------------------------------------------- NBONDS: found 15006 intra-atom interactions --------------- cycle= 60 ------ stepsize= 0.0002 ----------------------- | Etotal =22415.515 grad(E)=71.960 E(BOND)=693.238 E(VDW )=2539.942 | | E(CDIH)=1606.848 E(NOE )=17290.883 E(PLAN)=284.604 | ------------------------------------------------------------------------------- NBONDS: found 14878 intra-atom interactions --------------- cycle= 70 ------ stepsize= 0.0001 ----------------------- | Etotal =19771.009 grad(E)=47.478 E(BOND)=439.598 E(VDW )=1868.513 | | E(CDIH)=1430.789 E(NOE )=15768.937 E(PLAN)=263.171 | ------------------------------------------------------------------------------- NBONDS: found 14706 intra-atom interactions --------------- cycle= 80 ------ stepsize= 0.0001 ----------------------- | Etotal =17687.289 grad(E)=42.983 E(BOND)=416.171 E(VDW )=1498.842 | | E(CDIH)=1255.400 E(NOE )=14306.157 E(PLAN)=210.718 | ------------------------------------------------------------------------------- NBONDS: found 14550 intra-atom interactions --------------- cycle= 90 ------ stepsize= 0.0002 ----------------------- | Etotal =16111.126 grad(E)=58.476 E(BOND)=521.131 E(VDW )=1233.745 | | E(CDIH)=1041.347 E(NOE )=13114.779 E(PLAN)=200.124 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0002 ----------------------- | Etotal =14827.972 grad(E)=29.082 E(BOND)=266.801 E(VDW )=1077.197 | | E(CDIH)=924.212 E(NOE )=12364.234 E(PLAN)=195.528 | ------------------------------------------------------------------------------- NBONDS: found 14327 intra-atom interactions NBONDS: found 14319 intra-atom interactions --------------- cycle= 110 ------ stepsize= 0.0002 ----------------------- | Etotal =14321.657 grad(E)=55.086 E(BOND)=390.844 E(VDW )=969.211 | | E(CDIH)=1331.775 E(NOE )=11461.111 E(PLAN)=168.716 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= 0.0000 ----------------------- | Etotal =14021.286 grad(E)=35.575 E(BOND)=319.095 E(VDW )=975.338 | | E(CDIH)=896.756 E(NOE )=11656.761 E(PLAN)=173.337 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= 0.0000 ----------------------- | Etotal =14020.861 grad(E)=35.539 E(BOND)=318.887 E(VDW )=975.321 | | E(CDIH)=896.745 E(NOE )=11656.576 E(PLAN)=173.333 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= 0.0000 ----------------------- | Etotal =14262.603 grad(E)=36.238 E(BOND)=318.867 E(VDW )=975.319 | | E(CDIH)=1138.526 E(NOE )=11656.558 E(PLAN)=173.332 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0000 ----------------------- | Etotal =14020.822 grad(E)=35.535 E(BOND)=318.867 E(VDW )=975.319 | | E(CDIH)=896.744 E(NOE )=11656.558 E(PLAN)=173.332 | ------------------------------------------------------------------------------- %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 14308 intra-atom interactions NBONDS: found 14304 intra-atom interactions --------------- cycle= 10 ------ stepsize= 0.0001 ----------------------- | Etotal =101134.612 grad(E)=340.956 E(BOND)=11822.587 E(ANGL)=67802.446 | | E(VDW )=2527.575 E(CDIH)=2522.946 E(NOE )=16064.700 E(PLAN)=394.358 | ------------------------------------------------------------------------------- NBONDS: found 14296 intra-atom interactions NBONDS: found 14248 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0001 ----------------------- | Etotal =71152.582 grad(E)=160.124 E(BOND)=4254.433 E(ANGL)=40010.160 | | E(VDW )=3378.540 E(CDIH)=2658.637 E(NOE )=20383.050 E(PLAN)=467.762 | ------------------------------------------------------------------------------- NBONDS: found 14182 intra-atom interactions NBONDS: found 14132 intra-atom interactions --------------- cycle= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =60586.367 grad(E)=126.519 E(BOND)=2767.904 E(ANGL)=29191.814 | | E(VDW )=3616.909 E(CDIH)=2856.706 E(NOE )=21666.739 E(PLAN)=486.295 | ------------------------------------------------------------------------------- NBONDS: found 13969 intra-atom interactions --------------- cycle= 40 ------ stepsize= 0.0001 ----------------------- | Etotal =51718.935 grad(E)=139.565 E(BOND)=3011.400 E(ANGL)=21859.984 | | E(VDW )=2963.830 E(CDIH)=3233.240 E(NOE )=20156.154 E(PLAN)=494.326 | ------------------------------------------------------------------------------- NBONDS: found 13893 intra-atom interactions NBONDS: found 13752 intra-atom interactions --------------- cycle= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =44768.391 grad(E)=120.858 E(BOND)=2546.867 E(ANGL)=17506.409 | | E(VDW )=2709.499 E(CDIH)=3380.369 E(NOE )=18143.515 E(PLAN)=481.732 | ------------------------------------------------------------------------------- NBONDS: found 13645 intra-atom interactions NBONDS: found 13559 intra-atom interactions --------------- cycle= 60 ------ stepsize= 0.0001 ----------------------- | Etotal =38803.113 grad(E)=103.923 E(BOND)=2005.113 E(ANGL)=13711.369 | | E(VDW )=2337.323 E(CDIH)=3263.174 E(NOE )=17056.757 E(PLAN)=429.378 | ------------------------------------------------------------------------------- NBONDS: found 13498 intra-atom interactions NBONDS: found 13407 intra-atom interactions --------------- cycle= 70 ------ stepsize= 0.0001 ----------------------- | Etotal =34692.564 grad(E)=62.928 E(BOND)=1454.172 E(ANGL)=11455.070 | | E(VDW )=2153.453 E(CDIH)=3224.582 E(NOE )=15984.509 E(PLAN)=420.777 | ------------------------------------------------------------------------------- NBONDS: found 13348 intra-atom interactions --------------- cycle= 80 ------ stepsize= 0.0001 ----------------------- | Etotal =31857.683 grad(E)=65.558 E(BOND)=1325.559 E(ANGL)=10436.333 | | E(VDW )=1867.239 E(CDIH)=3128.536 E(NOE )=14697.236 E(PLAN)=402.781 | ------------------------------------------------------------------------------- NBONDS: found 13242 intra-atom interactions NBONDS: found 13106 intra-atom interactions --------------- cycle= 90 ------ stepsize= 0.0001 ----------------------- | Etotal =29792.446 grad(E)=50.152 E(BOND)=1195.967 E(ANGL)=9901.203 | | E(VDW )=1735.604 E(CDIH)=3055.262 E(NOE )=13509.645 E(PLAN)=394.766 | ------------------------------------------------------------------------------- NBONDS: found 13005 intra-atom interactions --------------- cycle= 100 ------ stepsize= 0.0001 ----------------------- | Etotal =27594.710 grad(E)=59.365 E(BOND)=1244.251 E(ANGL)=9270.726 | | E(VDW )=1502.619 E(CDIH)=2915.624 E(NOE )=12266.996 E(PLAN)=394.494 | ------------------------------------------------------------------------------- NBONDS: found 12931 intra-atom interactions NBONDS: found 12863 intra-atom interactions --------------- cycle= 110 ------ stepsize= 0.0001 ----------------------- | Etotal =25670.521 grad(E)=49.471 E(BOND)=1000.899 E(ANGL)=8992.936 | | E(VDW )=1409.318 E(CDIH)=2656.904 E(NOE )=11199.245 E(PLAN)=411.220 | ------------------------------------------------------------------------------- NBONDS: found 12821 intra-atom interactions --------------- cycle= 120 ------ stepsize= 0.0001 ----------------------- | Etotal =24005.489 grad(E)=53.885 E(BOND)=930.743 E(ANGL)=8683.851 | | E(VDW )=1295.370 E(CDIH)=2418.840 E(NOE )=10263.344 E(PLAN)=413.341 | ------------------------------------------------------------------------------- NBONDS: found 12738 intra-atom interactions NBONDS: found 12668 intra-atom interactions --------------- cycle= 130 ------ stepsize= 0.0001 ----------------------- | Etotal =22506.731 grad(E)=57.073 E(BOND)=882.677 E(ANGL)=8132.598 | | E(VDW )=1313.826 E(CDIH)=2270.579 E(NOE )=9549.019 E(PLAN)=358.032 | ------------------------------------------------------------------------------- NBONDS: found 12593 intra-atom interactions --------------- cycle= 140 ------ stepsize= 0.0001 ----------------------- | Etotal =20602.293 grad(E)=49.713 E(BOND)=776.017 E(ANGL)=6908.758 | | E(VDW )=1289.582 E(CDIH)=2156.881 E(NOE )=9147.647 E(PLAN)=323.407 | ------------------------------------------------------------------------------- NBONDS: found 12512 intra-atom interactions --------------- cycle= 150 ------ stepsize= 0.0001 ----------------------- | Etotal =19471.094 grad(E)=53.782 E(BOND)=788.318 E(ANGL)=6306.760 | | E(VDW )=1182.845 E(CDIH)=2079.843 E(NOE )=8813.163 E(PLAN)=300.165 | ------------------------------------------------------------------------------- NBONDS: found 12451 intra-atom interactions --------------- cycle= 160 ------ stepsize= 0.0001 ----------------------- | Etotal =18624.403 grad(E)=35.672 E(BOND)=690.754 E(ANGL)=6029.763 | | E(VDW )=1039.088 E(CDIH)=2037.165 E(NOE )=8534.788 E(PLAN)=292.845 | ------------------------------------------------------------------------------- NBONDS: found 12377 intra-atom interactions --------------- cycle= 170 ------ stepsize= 0.0001 ----------------------- | Etotal =18042.190 grad(E)=29.733 E(BOND)=665.985 E(ANGL)=5865.595 | | E(VDW )=921.080 E(CDIH)=1978.498 E(NOE )=8323.075 E(PLAN)=287.957 | ------------------------------------------------------------------------------- NBONDS: found 12296 intra-atom interactions --------------- cycle= 180 ------ stepsize= 0.0001 ----------------------- | Etotal =17224.732 grad(E)=39.661 E(BOND)=669.831 E(ANGL)=5405.657 | | E(VDW )=814.221 E(CDIH)=1919.240 E(NOE )=8130.558 E(PLAN)=285.224 | ------------------------------------------------------------------------------- --------------- cycle= 190 ------ stepsize= 0.0001 ----------------------- | Etotal =16496.691 grad(E)=25.813 E(BOND)=645.249 E(ANGL)=4905.150 | | E(VDW )=805.775 E(CDIH)=1893.082 E(NOE )=7971.996 E(PLAN)=275.439 | ------------------------------------------------------------------------------- NBONDS: found 12207 intra-atom interactions --------------- cycle= 200 ------ stepsize= 0.0001 ----------------------- | Etotal =15962.884 grad(E)=22.063 E(BOND)=580.781 E(ANGL)=4667.720 | | E(VDW )=797.760 E(CDIH)=1873.114 E(NOE )=7789.846 E(PLAN)=253.664 | ------------------------------------------------------------------------------- --------------- cycle= 210 ------ stepsize= 0.0001 ----------------------- | Etotal =15570.113 grad(E)=22.285 E(BOND)=533.895 E(ANGL)=4586.972 | | E(VDW )=744.330 E(CDIH)=1857.109 E(NOE )=7621.738 E(PLAN)=226.070 | ------------------------------------------------------------------------------- NBONDS: found 12081 intra-atom interactions --------------- cycle= 220 ------ stepsize= 0.0001 ----------------------- | Etotal =15192.014 grad(E)=26.450 E(BOND)=541.604 E(ANGL)=4640.679 | | E(VDW )=680.285 E(CDIH)=1836.450 E(NOE )=7298.164 E(PLAN)=194.833 | ------------------------------------------------------------------------------- NBONDS: found 11907 intra-atom interactions --------------- cycle= 230 ------ stepsize= 0.0001 ----------------------- | Etotal =14811.190 grad(E)=31.251 E(BOND)=525.669 E(ANGL)=4619.409 | | E(VDW )=605.832 E(CDIH)=1820.474 E(NOE )=7066.081 E(PLAN)=173.724 | ------------------------------------------------------------------------------- --------------- cycle= 240 ------ stepsize= 0.0001 ----------------------- | Etotal =14386.542 grad(E)=22.145 E(BOND)=510.486 E(ANGL)=4598.796 | | E(VDW )=540.442 E(CDIH)=1794.372 E(NOE )=6780.256 E(PLAN)=162.189 | ------------------------------------------------------------------------------- NBONDS: found 11769 intra-atom interactions --------------- cycle= 250 ------ stepsize= 0.0001 ----------------------- | Etotal =14026.353 grad(E)=25.227 E(BOND)=510.139 E(ANGL)=4567.195 | | E(VDW )=506.674 E(CDIH)=1764.079 E(NOE )=6520.907 E(PLAN)=157.360 | ------------------------------------------------------------------------------- NBONDS: found 11647 intra-atom interactions --------------- cycle= 260 ------ stepsize= 0.0001 ----------------------- | Etotal =13724.918 grad(E)=21.471 E(BOND)=491.915 E(ANGL)=4517.316 | | E(VDW )=494.269 E(CDIH)=1745.495 E(NOE )=6320.621 E(PLAN)=155.303 | ------------------------------------------------------------------------------- NBONDS: found 11518 intra-atom interactions --------------- cycle= 270 ------ stepsize= 0.0001 ----------------------- | Etotal =13482.261 grad(E)=23.837 E(BOND)=472.437 E(ANGL)=4472.838 | | E(VDW )=469.959 E(CDIH)=1736.921 E(NOE )=6181.263 E(PLAN)=148.843 | ------------------------------------------------------------------------------- NBONDS: found 11426 intra-atom interactions --------------- cycle= 280 ------ stepsize= 0.0001 ----------------------- | Etotal =13304.325 grad(E)=15.237 E(BOND)=456.995 E(ANGL)=4406.419 | | E(VDW )=463.616 E(CDIH)=1733.373 E(NOE )=6100.215 E(PLAN)=143.706 | ------------------------------------------------------------------------------- --------------- cycle= 290 ------ stepsize= 0.0001 ----------------------- | Etotal =13109.034 grad(E)=17.520 E(BOND)=447.373 E(ANGL)=4330.294 | | E(VDW )=459.285 E(CDIH)=1735.431 E(NOE )=6004.921 E(PLAN)=131.731 | ------------------------------------------------------------------------------- NBONDS: found 11308 intra-atom interactions --------------- cycle= 300 ------ stepsize= 0.0001 ----------------------- | Etotal =12931.854 grad(E)=15.697 E(BOND)=423.327 E(ANGL)=4275.346 | | E(VDW )=457.113 E(CDIH)=1731.665 E(NOE )=5929.240 E(PLAN)=115.163 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> ! Dynamics, slowly introducing dihedral and improper angles X-PLOR> X-PLOR> flags include dihe impr end X-PLOR> X-PLOR> evaluate ($nstep1=int($high_steps/8)) ! Dynamics runs 1, 2, 3 and 5 EVALUATE: symbol $NSTEP1 set to 750.000 (real) X-PLOR> evaluate ($nstep2=int($high_steps/2)) ! Dynamics run 4 EVALUATE: symbol $NSTEP2 set to 3000.00 (real) X-PLOR> X-PLOR> constraints inter (all) (all) weights * 0.1 dihe 0.05 impr 0.05 vdw 20 end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep1 time=$high_timestep iasvel=maxwell firstt=$init_t DYNAmics> tcoup=true tbath=$init_t nprint=100 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: velocities assigned at 3000.0000 K, SEED= 0.160862376E+10 ASSVEL: maxwell distribution CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 0.00000 velocity [A/ps] : -0.05059 -0.06029 -0.11717 ang. mom. [amu A/ps] :-138305.09060-198943.90429 -46239.13889 kin. ener. [Kcal/mol] : 1.61176 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 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 11304 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=19954.355 E(kin)=5935.300 temperature=2941.190 | | Etotal =14019.055 grad(E)=59.515 E(BOND)=42.333 E(ANGL)=427.535 | | E(DIHE)=0.000 E(IMPR)=5316.006 E(VDW )=457.113 E(CDIH)=1731.665 | | E(NOE )=5929.240 E(PLAN)=115.163 | ------------------------------------------------------------------------------- NBONDS: found 11291 intra-atom interactions NBONDS: found 11269 intra-atom interactions NBONDS: found 11194 intra-atom interactions NBONDS: found 11173 intra-atom interactions NBONDS: found 11105 intra-atom interactions NBONDS: found 11031 intra-atom interactions NBONDS: found 10974 intra-atom interactions NBONDS: found 10960 intra-atom interactions NBONDS: found 10886 intra-atom interactions NBONDS: found 10883 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=20187.735 E(kin)=6560.819 temperature=3251.161 | | Etotal =13626.916 grad(E)=66.129 E(BOND)=2180.907 E(ANGL)=3442.180 | | E(DIHE)=0.000 E(IMPR)=2889.712 E(VDW )=281.965 E(CDIH)=1139.645 | | E(NOE )=3606.315 E(PLAN)=86.191 | ------------------------------------------------------------------------------- NBONDS: found 10892 intra-atom interactions NBONDS: found 10876 intra-atom interactions NBONDS: found 10849 intra-atom interactions NBONDS: found 10789 intra-atom interactions NBONDS: found 10771 intra-atom interactions NBONDS: found 10770 intra-atom interactions NBONDS: found 10727 intra-atom interactions NBONDS: found 10661 intra-atom interactions NBONDS: found 10607 intra-atom interactions NBONDS: found 10543 intra-atom interactions NBONDS: found 10497 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=18042.661 E(kin)=6247.832 temperature=3096.063 | | Etotal =11794.829 grad(E)=63.445 E(BOND)=2029.867 E(ANGL)=3416.109 | | E(DIHE)=0.000 E(IMPR)=2506.149 E(VDW )=205.776 E(CDIH)=1108.508 | | E(NOE )=2417.871 E(PLAN)=110.549 | ------------------------------------------------------------------------------- NBONDS: found 10499 intra-atom interactions NBONDS: found 10510 intra-atom interactions NBONDS: found 10531 intra-atom interactions NBONDS: found 10521 intra-atom interactions NBONDS: found 10496 intra-atom interactions NBONDS: found 10461 intra-atom interactions NBONDS: found 10438 intra-atom interactions NBONDS: found 10423 intra-atom interactions NBONDS: found 10389 intra-atom interactions NBONDS: found 10311 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=16318.855 E(kin)=6142.237 temperature=3043.736 | | Etotal =10176.618 grad(E)=59.032 E(BOND)=2138.336 E(ANGL)=3075.771 | | E(DIHE)=0.000 E(IMPR)=2044.335 E(VDW )=232.221 E(CDIH)=893.735 | | E(NOE )=1728.917 E(PLAN)=63.304 | ------------------------------------------------------------------------------- NBONDS: found 10256 intra-atom interactions NBONDS: found 10222 intra-atom interactions NBONDS: found 10209 intra-atom interactions NBONDS: found 10180 intra-atom interactions NBONDS: found 10156 intra-atom interactions NBONDS: found 10140 intra-atom interactions NBONDS: found 10137 intra-atom interactions NBONDS: found 10135 intra-atom interactions NBONDS: found 10119 intra-atom interactions NBONDS: found 10080 intra-atom interactions NBONDS: found 10039 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=15077.011 E(kin)=6526.233 temperature=3234.023 | | Etotal =8550.778 grad(E)=59.007 E(BOND)=1666.179 E(ANGL)=3187.609 | | E(DIHE)=0.000 E(IMPR)=1217.383 E(VDW )=103.058 E(CDIH)=704.185 | | E(NOE )=1563.227 E(PLAN)=109.137 | ------------------------------------------------------------------------------- NBONDS: found 10040 intra-atom interactions NBONDS: found 10020 intra-atom interactions NBONDS: found 9987 intra-atom interactions NBONDS: found 9979 intra-atom interactions NBONDS: found 9924 intra-atom interactions NBONDS: found 9913 intra-atom interactions NBONDS: found 9934 intra-atom interactions NBONDS: found 9970 intra-atom interactions NBONDS: found 10012 intra-atom interactions NBONDS: found 10014 intra-atom interactions NBONDS: found 10058 intra-atom interactions NBONDS: found 10041 intra-atom interactions NBONDS: found 10050 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=14111.282 E(kin)=6175.374 temperature=3060.157 | | Etotal =7935.909 grad(E)=60.830 E(BOND)=1695.565 E(ANGL)=2965.225 | | E(DIHE)=0.000 E(IMPR)=1073.769 E(VDW )=62.505 E(CDIH)=514.072 | | E(NOE )=1547.407 E(PLAN)=77.367 | ------------------------------------------------------------------------------- NBONDS: found 10059 intra-atom interactions NBONDS: found 10057 intra-atom interactions NBONDS: found 10096 intra-atom interactions NBONDS: found 10086 intra-atom interactions NBONDS: found 10135 intra-atom interactions NBONDS: found 10149 intra-atom interactions NBONDS: found 10159 intra-atom interactions NBONDS: found 10138 intra-atom interactions NBONDS: found 10098 intra-atom interactions NBONDS: found 10070 intra-atom interactions NBONDS: found 10066 intra-atom interactions NBONDS: found 10039 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=13215.028 E(kin)=6518.815 temperature=3230.346 | | Etotal =6696.213 grad(E)=57.681 E(BOND)=1562.834 E(ANGL)=2473.160 | | E(DIHE)=0.000 E(IMPR)=993.233 E(VDW )=67.055 E(CDIH)=333.873 | | E(NOE )=1221.016 E(PLAN)=45.042 | ------------------------------------------------------------------------------- NBONDS: found 10027 intra-atom interactions NBONDS: found 10037 intra-atom interactions NBONDS: found 10002 intra-atom interactions NBONDS: found 10002 intra-atom interactions NBONDS: found 10053 intra-atom interactions NBONDS: found 10052 intra-atom interactions NBONDS: found 10063 intra-atom interactions NBONDS: found 10061 intra-atom interactions NBONDS: found 10044 intra-atom interactions NBONDS: found 10042 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=12742.291 E(kin)=6208.756 temperature=3076.700 | | Etotal =6533.534 grad(E)=60.028 E(BOND)=1681.312 E(ANGL)=2313.393 | | E(DIHE)=0.000 E(IMPR)=1009.670 E(VDW )=81.757 E(CDIH)=363.723 | | E(NOE )=1034.714 E(PLAN)=48.965 | ------------------------------------------------------------------------------- NBONDS: found 10030 intra-atom interactions NBONDS: found 9985 intra-atom interactions NBONDS: found 9948 intra-atom interactions NBONDS: found 9916 intra-atom interactions NBONDS: found 9892 intra-atom interactions CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 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] : 0.00000 -0.00001 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] : 0.00000 -0.00001 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 9932 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=17689.131 E(kin)=6051.873 temperature=2998.957 | | Etotal =11637.258 grad(E)=111.145 E(BOND)=3614.310 E(ANGL)=4555.115 | | E(DIHE)=0.000 E(IMPR)=1920.317 E(VDW )=87.118 E(CDIH)=213.969 | | E(NOE )=1195.979 E(PLAN)=50.450 | ------------------------------------------------------------------------------- NBONDS: found 9868 intra-atom interactions NBONDS: found 9837 intra-atom interactions NBONDS: found 9806 intra-atom interactions NBONDS: found 9802 intra-atom interactions NBONDS: found 9794 intra-atom interactions NBONDS: found 9790 intra-atom interactions NBONDS: found 9780 intra-atom interactions NBONDS: found 9758 intra-atom interactions NBONDS: found 9736 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=14365.657 E(kin)=6406.583 temperature=3174.731 | | Etotal =7959.075 grad(E)=88.352 E(BOND)=1870.204 E(ANGL)=2882.875 | | E(DIHE)=0.000 E(IMPR)=1563.541 E(VDW )=34.463 E(CDIH)=353.329 | | E(NOE )=1157.871 E(PLAN)=96.791 | ------------------------------------------------------------------------------- NBONDS: found 9703 intra-atom interactions NBONDS: found 9753 intra-atom interactions NBONDS: found 9764 intra-atom interactions NBONDS: found 9754 intra-atom interactions NBONDS: found 9769 intra-atom interactions NBONDS: found 9769 intra-atom interactions NBONDS: found 9725 intra-atom interactions NBONDS: found 9703 intra-atom interactions NBONDS: found 9674 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=13791.948 E(kin)=6323.323 temperature=3133.472 | | Etotal =7468.626 grad(E)=81.900 E(BOND)=1754.821 E(ANGL)=2706.998 | | E(DIHE)=0.000 E(IMPR)=1421.219 E(VDW )=19.520 E(CDIH)=318.804 | | E(NOE )=1200.381 E(PLAN)=46.882 | ------------------------------------------------------------------------------- NBONDS: found 9650 intra-atom interactions NBONDS: found 9638 intra-atom interactions NBONDS: found 9642 intra-atom interactions NBONDS: found 9606 intra-atom interactions NBONDS: found 9589 intra-atom interactions NBONDS: found 9562 intra-atom interactions NBONDS: found 9515 intra-atom interactions NBONDS: found 9494 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=13600.416 E(kin)=6089.939 temperature=3017.821 | | Etotal =7510.477 grad(E)=85.284 E(BOND)=1916.598 E(ANGL)=2478.134 | | E(DIHE)=0.000 E(IMPR)=1542.046 E(VDW )=53.633 E(CDIH)=306.329 | | E(NOE )=1149.762 E(PLAN)=63.974 | ------------------------------------------------------------------------------- NBONDS: found 9527 intra-atom interactions NBONDS: found 9545 intra-atom interactions NBONDS: found 9506 intra-atom interactions NBONDS: found 9498 intra-atom interactions NBONDS: found 9453 intra-atom interactions NBONDS: found 9412 intra-atom interactions NBONDS: found 9355 intra-atom interactions NBONDS: found 9294 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=13506.020 E(kin)=5928.596 temperature=2937.868 | | Etotal =7577.425 grad(E)=85.968 E(BOND)=1991.983 E(ANGL)=2678.123 | | E(DIHE)=0.000 E(IMPR)=1403.536 E(VDW )=27.277 E(CDIH)=316.944 | | E(NOE )=1086.695 E(PLAN)=72.866 | ------------------------------------------------------------------------------- NBONDS: found 9336 intra-atom interactions NBONDS: found 9426 intra-atom interactions NBONDS: found 9412 intra-atom interactions NBONDS: found 9436 intra-atom interactions NBONDS: found 9490 intra-atom interactions NBONDS: found 9496 intra-atom interactions NBONDS: found 9541 intra-atom interactions NBONDS: found 9583 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=13429.846 E(kin)=5928.790 temperature=2937.964 | | Etotal =7501.056 grad(E)=85.887 E(BOND)=1915.911 E(ANGL)=2495.638 | | E(DIHE)=0.000 E(IMPR)=1367.639 E(VDW )=44.778 E(CDIH)=335.774 | | E(NOE )=1245.996 E(PLAN)=95.319 | ------------------------------------------------------------------------------- NBONDS: found 9555 intra-atom interactions NBONDS: found 9566 intra-atom interactions NBONDS: found 9554 intra-atom interactions NBONDS: found 9603 intra-atom interactions NBONDS: found 9595 intra-atom interactions NBONDS: found 9620 intra-atom interactions NBONDS: found 9672 intra-atom interactions NBONDS: found 9689 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=13321.387 E(kin)=6090.527 temperature=3018.112 | | Etotal =7230.860 grad(E)=86.749 E(BOND)=1777.264 E(ANGL)=2628.188 | | E(DIHE)=0.000 E(IMPR)=1290.725 E(VDW )=45.927 E(CDIH)=304.178 | | E(NOE )=1095.963 E(PLAN)=88.615 | ------------------------------------------------------------------------------- NBONDS: found 9721 intra-atom interactions NBONDS: found 9720 intra-atom interactions NBONDS: found 9707 intra-atom interactions NBONDS: found 9680 intra-atom interactions NBONDS: found 9667 intra-atom interactions NBONDS: found 9617 intra-atom interactions NBONDS: found 9596 intra-atom interactions NBONDS: found 9551 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=13428.670 E(kin)=5866.107 temperature=2906.903 | | Etotal =7562.563 grad(E)=89.182 E(BOND)=1903.512 E(ANGL)=2499.865 | | E(DIHE)=0.000 E(IMPR)=1483.301 E(VDW )=102.050 E(CDIH)=287.378 | | E(NOE )=1221.862 E(PLAN)=64.596 | ------------------------------------------------------------------------------- NBONDS: found 9541 intra-atom interactions NBONDS: found 9555 intra-atom interactions NBONDS: found 9555 intra-atom interactions NBONDS: found 9576 intra-atom interactions CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 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] : 0.00000 -0.00001 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] : 0.00000 -0.00001 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 9576 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=14983.306 E(kin)=6133.994 temperature=3039.652 | | Etotal =8849.312 grad(E)=98.797 E(BOND)=1739.754 E(ANGL)=2535.505 | | E(DIHE)=0.000 E(IMPR)=2773.138 E(VDW )=253.566 E(CDIH)=314.878 | | E(NOE )=1177.432 E(PLAN)=55.039 | ------------------------------------------------------------------------------- NBONDS: found 9581 intra-atom interactions NBONDS: found 9634 intra-atom interactions NBONDS: found 9616 intra-atom interactions NBONDS: found 9577 intra-atom interactions NBONDS: found 9549 intra-atom interactions NBONDS: found 9549 intra-atom interactions NBONDS: found 9580 intra-atom interactions NBONDS: found 9595 intra-atom interactions NBONDS: found 9627 intra-atom interactions NBONDS: found 9636 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=14014.651 E(kin)=6358.120 temperature=3150.715 | | Etotal =7656.531 grad(E)=89.916 E(BOND)=1797.914 E(ANGL)=2608.979 | | E(DIHE)=0.000 E(IMPR)=1230.803 E(VDW )=261.886 E(CDIH)=287.115 | | E(NOE )=1400.820 E(PLAN)=69.014 | ------------------------------------------------------------------------------- NBONDS: found 9661 intra-atom interactions NBONDS: found 9641 intra-atom interactions NBONDS: found 9646 intra-atom interactions NBONDS: found 9633 intra-atom interactions NBONDS: found 9692 intra-atom interactions NBONDS: found 9677 intra-atom interactions NBONDS: found 9676 intra-atom interactions NBONDS: found 9710 intra-atom interactions NBONDS: found 9714 intra-atom interactions NBONDS: found 9708 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=13567.306 E(kin)=5931.495 temperature=2939.305 | | Etotal =7635.811 grad(E)=91.506 E(BOND)=1888.306 E(ANGL)=2656.334 | | E(DIHE)=0.000 E(IMPR)=1131.263 E(VDW )=272.251 E(CDIH)=235.804 | | E(NOE )=1345.513 E(PLAN)=106.341 | ------------------------------------------------------------------------------- NBONDS: found 9701 intra-atom interactions NBONDS: found 9695 intra-atom interactions NBONDS: found 9668 intra-atom interactions NBONDS: found 9694 intra-atom interactions NBONDS: found 9693 intra-atom interactions NBONDS: found 9702 intra-atom interactions NBONDS: found 9743 intra-atom interactions NBONDS: found 9746 intra-atom interactions NBONDS: found 9781 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=13492.619 E(kin)=6245.261 temperature=3094.789 | | Etotal =7247.358 grad(E)=89.496 E(BOND)=1945.823 E(ANGL)=2258.819 | | E(DIHE)=0.000 E(IMPR)=1085.889 E(VDW )=285.335 E(CDIH)=230.563 | | E(NOE )=1335.680 E(PLAN)=105.247 | ------------------------------------------------------------------------------- NBONDS: found 9792 intra-atom interactions NBONDS: found 9784 intra-atom interactions NBONDS: found 9761 intra-atom interactions NBONDS: found 9771 intra-atom interactions NBONDS: found 9777 intra-atom interactions NBONDS: found 9755 intra-atom interactions NBONDS: found 9758 intra-atom interactions NBONDS: found 9791 intra-atom interactions NBONDS: found 9790 intra-atom interactions NBONDS: found 9832 intra-atom interactions NBONDS: found 9856 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=13228.836 E(kin)=5922.797 temperature=2934.994 | | Etotal =7306.040 grad(E)=91.969 E(BOND)=1880.048 E(ANGL)=2429.059 | | E(DIHE)=0.000 E(IMPR)=1185.297 E(VDW )=275.242 E(CDIH)=190.582 | | E(NOE )=1287.386 E(PLAN)=58.426 | ------------------------------------------------------------------------------- NBONDS: found 9910 intra-atom interactions NBONDS: found 9917 intra-atom interactions NBONDS: found 9980 intra-atom interactions NBONDS: found 10031 intra-atom interactions NBONDS: found 10073 intra-atom interactions NBONDS: found 10070 intra-atom interactions NBONDS: found 10101 intra-atom interactions NBONDS: found 10093 intra-atom interactions NBONDS: found 10111 intra-atom interactions NBONDS: found 10115 intra-atom interactions NBONDS: found 10071 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=12807.319 E(kin)=5968.033 temperature=2957.411 | | Etotal =6839.286 grad(E)=89.666 E(BOND)=1963.305 E(ANGL)=2224.110 | | E(DIHE)=0.000 E(IMPR)=898.945 E(VDW )=299.296 E(CDIH)=230.613 | | E(NOE )=1059.014 E(PLAN)=164.003 | ------------------------------------------------------------------------------- NBONDS: found 10025 intra-atom interactions NBONDS: found 10008 intra-atom interactions NBONDS: found 9992 intra-atom interactions NBONDS: found 9993 intra-atom interactions NBONDS: found 10033 intra-atom interactions NBONDS: found 10084 intra-atom interactions NBONDS: found 10139 intra-atom interactions NBONDS: found 10158 intra-atom interactions NBONDS: found 10198 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=12972.137 E(kin)=6117.843 temperature=3031.648 | | Etotal =6854.294 grad(E)=89.802 E(BOND)=1899.468 E(ANGL)=2229.789 | | E(DIHE)=0.000 E(IMPR)=748.638 E(VDW )=327.402 E(CDIH)=204.019 | | E(NOE )=1362.510 E(PLAN)=82.467 | ------------------------------------------------------------------------------- NBONDS: found 10214 intra-atom interactions NBONDS: found 10256 intra-atom interactions NBONDS: found 10299 intra-atom interactions NBONDS: found 10346 intra-atom interactions NBONDS: found 10352 intra-atom interactions NBONDS: found 10420 intra-atom interactions NBONDS: found 10470 intra-atom interactions NBONDS: found 10544 intra-atom interactions NBONDS: found 10592 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=13001.880 E(kin)=5770.497 temperature=2859.524 | | Etotal =7231.383 grad(E)=95.828 E(BOND)=1833.788 E(ANGL)=2466.850 | | E(DIHE)=0.000 E(IMPR)=901.942 E(VDW )=358.864 E(CDIH)=247.177 | | E(NOE )=1332.273 E(PLAN)=90.489 | ------------------------------------------------------------------------------- NBONDS: found 10592 intra-atom interactions NBONDS: found 10584 intra-atom interactions NBONDS: found 10606 intra-atom interactions NBONDS: found 10681 intra-atom interactions NBONDS: found 10706 intra-atom interactions CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 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] : 0.00000 -0.00001 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] : 0.00000 -0.00001 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 9414 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=17492.528 E(kin)=6111.280 temperature=3028.396 | | Etotal =11381.248 grad(E)=169.573 E(BOND)=3232.274 E(ANGL)=4893.220 | | E(DIHE)=0.000 E(IMPR)=1564.712 E(VDW )=56.301 E(CDIH)=228.220 | | E(NOE )=1325.188 E(PLAN)=81.332 | ------------------------------------------------------------------------------- NBONDS: found 9412 intra-atom interactions NBONDS: found 9429 intra-atom interactions NBONDS: found 9436 intra-atom interactions NBONDS: found 9425 intra-atom interactions NBONDS: found 9472 intra-atom interactions NBONDS: found 9516 intra-atom interactions NBONDS: found 9553 intra-atom interactions NBONDS: found 9584 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=13952.045 E(kin)=6341.124 temperature=3142.293 | | Etotal =7610.921 grad(E)=137.976 E(BOND)=2044.186 E(ANGL)=2878.423 | | E(DIHE)=0.000 E(IMPR)=994.753 E(VDW )=57.245 E(CDIH)=227.433 | | E(NOE )=1290.278 E(PLAN)=118.602 | ------------------------------------------------------------------------------- NBONDS: found 9599 intra-atom interactions NBONDS: found 9576 intra-atom interactions NBONDS: found 9578 intra-atom interactions NBONDS: found 9609 intra-atom interactions NBONDS: found 9557 intra-atom interactions NBONDS: found 9516 intra-atom interactions NBONDS: found 9556 intra-atom interactions NBONDS: found 9574 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=13287.826 E(kin)=6133.198 temperature=3039.257 | | Etotal =7154.628 grad(E)=126.932 E(BOND)=1891.409 E(ANGL)=2629.386 | | E(DIHE)=0.000 E(IMPR)=815.342 E(VDW )=57.058 E(CDIH)=252.654 | | E(NOE )=1396.382 E(PLAN)=112.397 | ------------------------------------------------------------------------------- NBONDS: found 9601 intra-atom interactions NBONDS: found 9637 intra-atom interactions NBONDS: found 9704 intra-atom interactions NBONDS: found 9756 intra-atom interactions NBONDS: found 9752 intra-atom interactions NBONDS: found 9736 intra-atom interactions NBONDS: found 9688 intra-atom interactions NBONDS: found 9700 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=13233.693 E(kin)=6358.103 temperature=3150.707 | | Etotal =6875.590 grad(E)=129.328 E(BOND)=1752.020 E(ANGL)=2501.301 | | E(DIHE)=0.000 E(IMPR)=788.911 E(VDW )=57.205 E(CDIH)=272.260 | | E(NOE )=1366.703 E(PLAN)=137.191 | ------------------------------------------------------------------------------- NBONDS: found 9771 intra-atom interactions NBONDS: found 9776 intra-atom interactions NBONDS: found 9737 intra-atom interactions NBONDS: found 9744 intra-atom interactions NBONDS: found 9805 intra-atom interactions NBONDS: found 9844 intra-atom interactions NBONDS: found 9846 intra-atom interactions NBONDS: found 9906 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=13284.172 E(kin)=5953.010 temperature=2949.966 | | Etotal =7331.163 grad(E)=135.442 E(BOND)=1962.367 E(ANGL)=2788.356 | | E(DIHE)=0.000 E(IMPR)=840.715 E(VDW )=58.821 E(CDIH)=275.097 | | E(NOE )=1323.041 E(PLAN)=82.765 | ------------------------------------------------------------------------------- NBONDS: found 9951 intra-atom interactions NBONDS: found 10005 intra-atom interactions NBONDS: found 10046 intra-atom interactions NBONDS: found 10011 intra-atom interactions NBONDS: found 9987 intra-atom interactions NBONDS: found 9977 intra-atom interactions NBONDS: found 9980 intra-atom interactions NBONDS: found 10008 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=13182.304 E(kin)=6193.744 temperature=3069.260 | | Etotal =6988.560 grad(E)=130.968 E(BOND)=1942.271 E(ANGL)=2581.663 | | E(DIHE)=0.000 E(IMPR)=664.222 E(VDW )=61.203 E(CDIH)=272.578 | | E(NOE )=1342.297 E(PLAN)=124.326 | ------------------------------------------------------------------------------- NBONDS: found 10006 intra-atom interactions NBONDS: found 10096 intra-atom interactions NBONDS: found 10071 intra-atom interactions NBONDS: found 10117 intra-atom interactions NBONDS: found 10157 intra-atom interactions NBONDS: found 10162 intra-atom interactions NBONDS: found 10181 intra-atom interactions NBONDS: found 10193 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=13099.717 E(kin)=6076.135 temperature=3010.980 | | Etotal =7023.582 grad(E)=127.439 E(BOND)=1963.179 E(ANGL)=2511.756 | | E(DIHE)=0.000 E(IMPR)=872.028 E(VDW )=59.085 E(CDIH)=256.439 | | E(NOE )=1193.415 E(PLAN)=167.679 | ------------------------------------------------------------------------------- NBONDS: found 10237 intra-atom interactions NBONDS: found 10258 intra-atom interactions NBONDS: found 10331 intra-atom interactions NBONDS: found 10317 intra-atom interactions NBONDS: found 10352 intra-atom interactions NBONDS: found 10449 intra-atom interactions NBONDS: found 10495 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=13294.887 E(kin)=6102.304 temperature=3023.948 | | Etotal =7192.582 grad(E)=131.500 E(BOND)=2187.838 E(ANGL)=2525.226 | | E(DIHE)=0.000 E(IMPR)=749.243 E(VDW )=69.264 E(CDIH)=234.271 | | E(NOE )=1313.761 E(PLAN)=112.980 | ------------------------------------------------------------------------------- NBONDS: found 10549 intra-atom interactions NBONDS: found 10593 intra-atom interactions NBONDS: found 10590 intra-atom interactions NBONDS: found 10669 intra-atom interactions NBONDS: found 10682 intra-atom interactions NBONDS: found 10701 intra-atom interactions NBONDS: found 10688 intra-atom interactions --------------- step= 800 at 1.60000 ps -------------------------------- | E(kin)+E(total)=13365.425 E(kin)=6096.266 temperature=3020.956 | | Etotal =7269.159 grad(E)=131.605 E(BOND)=2041.963 E(ANGL)=2587.548 | | E(DIHE)=0.000 E(IMPR)=716.865 E(VDW )=72.246 E(CDIH)=243.652 | | E(NOE )=1526.885 E(PLAN)=80.001 | ------------------------------------------------------------------------------- NBONDS: found 10665 intra-atom interactions NBONDS: found 10713 intra-atom interactions NBONDS: found 10802 intra-atom interactions NBONDS: found 10881 intra-atom interactions NBONDS: found 10889 intra-atom interactions NBONDS: found 10912 intra-atom interactions NBONDS: found 10937 intra-atom interactions --------------- step= 900 at 1.80000 ps -------------------------------- | E(kin)+E(total)=13326.353 E(kin)=6205.270 temperature=3074.972 | | Etotal =7121.083 grad(E)=131.357 E(BOND)=2112.256 E(ANGL)=2555.080 | | E(DIHE)=0.000 E(IMPR)=846.929 E(VDW )=78.674 E(CDIH)=272.252 | | E(NOE )=1189.733 E(PLAN)=66.160 | ------------------------------------------------------------------------------- NBONDS: found 10999 intra-atom interactions NBONDS: found 10944 intra-atom interactions NBONDS: found 10939 intra-atom interactions NBONDS: found 10902 intra-atom interactions NBONDS: found 10892 intra-atom interactions NBONDS: found 10834 intra-atom interactions NBONDS: found 10716 intra-atom interactions NBONDS: found 10681 intra-atom interactions --------------- step= 1000 at 2.00000 ps -------------------------------- | E(kin)+E(total)=13174.072 E(kin)=6239.566 temperature=3091.967 | | Etotal =6934.506 grad(E)=127.544 E(BOND)=1821.589 E(ANGL)=2661.738 | | E(DIHE)=0.000 E(IMPR)=791.857 E(VDW )=72.669 E(CDIH)=225.455 | | E(NOE )=1224.148 E(PLAN)=137.051 | ------------------------------------------------------------------------------- NBONDS: found 10642 intra-atom interactions NBONDS: found 10673 intra-atom interactions NBONDS: found 10749 intra-atom interactions NBONDS: found 10731 intra-atom interactions NBONDS: found 10708 intra-atom interactions NBONDS: found 10722 intra-atom interactions NBONDS: found 10723 intra-atom interactions --------------- step= 1100 at 2.20000 ps -------------------------------- | E(kin)+E(total)=13229.384 E(kin)=5862.805 temperature=2905.266 | | Etotal =7366.579 grad(E)=134.938 E(BOND)=2000.872 E(ANGL)=2684.349 | | E(DIHE)=0.000 E(IMPR)=870.541 E(VDW )=74.323 E(CDIH)=241.522 | | E(NOE )=1360.109 E(PLAN)=134.863 | ------------------------------------------------------------------------------- NBONDS: found 10768 intra-atom interactions NBONDS: found 10786 intra-atom interactions NBONDS: found 10820 intra-atom interactions NBONDS: found 10804 intra-atom interactions NBONDS: found 10820 intra-atom interactions NBONDS: found 10868 intra-atom interactions NBONDS: found 10925 intra-atom interactions --------------- step= 1200 at 2.40000 ps -------------------------------- | E(kin)+E(total)=13352.735 E(kin)=5754.237 temperature=2851.466 | | Etotal =7598.498 grad(E)=135.585 E(BOND)=2185.422 E(ANGL)=2833.660 | | E(DIHE)=0.000 E(IMPR)=738.081 E(VDW )=75.266 E(CDIH)=290.419 | | E(NOE )=1370.167 E(PLAN)=105.483 | ------------------------------------------------------------------------------- NBONDS: found 10972 intra-atom interactions NBONDS: found 10967 intra-atom interactions NBONDS: found 10967 intra-atom interactions NBONDS: found 10918 intra-atom interactions NBONDS: found 10955 intra-atom interactions NBONDS: found 10962 intra-atom interactions NBONDS: found 10968 intra-atom interactions NBONDS: found 10994 intra-atom interactions --------------- step= 1300 at 2.60000 ps -------------------------------- | E(kin)+E(total)=13274.583 E(kin)=6064.258 temperature=3005.095 | | Etotal =7210.325 grad(E)=126.600 E(BOND)=2039.838 E(ANGL)=2583.200 | | E(DIHE)=0.000 E(IMPR)=782.823 E(VDW )=78.765 E(CDIH)=296.269 | | E(NOE )=1333.553 E(PLAN)=95.877 | ------------------------------------------------------------------------------- NBONDS: found 11015 intra-atom interactions NBONDS: found 11048 intra-atom interactions NBONDS: found 11021 intra-atom interactions NBONDS: found 11050 intra-atom interactions NBONDS: found 11055 intra-atom interactions NBONDS: found 10988 intra-atom interactions NBONDS: found 10938 intra-atom interactions --------------- step= 1400 at 2.80000 ps -------------------------------- | E(kin)+E(total)=13133.132 E(kin)=6231.208 temperature=3087.825 | | Etotal =6901.924 grad(E)=126.934 E(BOND)=2010.039 E(ANGL)=2460.241 | | E(DIHE)=0.000 E(IMPR)=755.445 E(VDW )=77.858 E(CDIH)=258.219 | | E(NOE )=1263.856 E(PLAN)=76.267 | ------------------------------------------------------------------------------- NBONDS: found 10975 intra-atom interactions NBONDS: found 11006 intra-atom interactions NBONDS: found 10998 intra-atom interactions NBONDS: found 10948 intra-atom interactions NBONDS: found 10935 intra-atom interactions NBONDS: found 10981 intra-atom interactions NBONDS: found 10967 intra-atom interactions --------------- step= 1500 at 3.00000 ps -------------------------------- | E(kin)+E(total)=13255.766 E(kin)=6086.001 temperature=3015.869 | | Etotal =7169.765 grad(E)=128.194 E(BOND)=1931.079 E(ANGL)=2929.521 | | E(DIHE)=0.000 E(IMPR)=774.720 E(VDW )=70.625 E(CDIH)=253.107 | | E(NOE )=1125.822 E(PLAN)=84.891 | ------------------------------------------------------------------------------- NBONDS: found 10998 intra-atom interactions NBONDS: found 11005 intra-atom interactions NBONDS: found 11081 intra-atom interactions NBONDS: found 11101 intra-atom interactions NBONDS: found 11104 intra-atom interactions NBONDS: found 11130 intra-atom interactions NBONDS: found 11237 intra-atom interactions --------------- step= 1600 at 3.20000 ps -------------------------------- | E(kin)+E(total)=13199.094 E(kin)=5955.949 temperature=2951.423 | | Etotal =7243.146 grad(E)=133.582 E(BOND)=2215.784 E(ANGL)=2716.652 | | E(DIHE)=0.000 E(IMPR)=785.197 E(VDW )=75.137 E(CDIH)=241.511 | | E(NOE )=1154.920 E(PLAN)=53.944 | ------------------------------------------------------------------------------- NBONDS: found 11306 intra-atom interactions NBONDS: found 11304 intra-atom interactions NBONDS: found 11306 intra-atom interactions NBONDS: found 11309 intra-atom interactions NBONDS: found 11218 intra-atom interactions NBONDS: found 11229 intra-atom interactions NBONDS: found 11192 intra-atom interactions NBONDS: found 11152 intra-atom interactions --------------- step= 1700 at 3.40000 ps -------------------------------- | E(kin)+E(total)=13084.002 E(kin)=6188.899 temperature=3066.859 | | Etotal =6895.103 grad(E)=127.174 E(BOND)=1965.406 E(ANGL)=2636.189 | | E(DIHE)=0.000 E(IMPR)=723.889 E(VDW )=75.680 E(CDIH)=186.299 | | E(NOE )=1271.721 E(PLAN)=35.918 | ------------------------------------------------------------------------------- NBONDS: found 11127 intra-atom interactions NBONDS: found 11106 intra-atom interactions NBONDS: found 11045 intra-atom interactions NBONDS: found 10993 intra-atom interactions NBONDS: found 10969 intra-atom interactions NBONDS: found 10936 intra-atom interactions NBONDS: found 10919 intra-atom interactions NBONDS: found 10909 intra-atom interactions NBONDS: found 10910 intra-atom interactions --------------- step= 1800 at 3.60000 ps -------------------------------- | E(kin)+E(total)=12998.922 E(kin)=6023.602 temperature=2984.948 | | Etotal =6975.320 grad(E)=127.275 E(BOND)=1895.640 E(ANGL)=2880.380 | | E(DIHE)=0.000 E(IMPR)=686.238 E(VDW )=70.051 E(CDIH)=183.457 | | E(NOE )=1227.820 E(PLAN)=31.734 | ------------------------------------------------------------------------------- NBONDS: found 10883 intra-atom interactions NBONDS: found 10866 intra-atom interactions NBONDS: found 10764 intra-atom interactions NBONDS: found 10690 intra-atom interactions NBONDS: found 10678 intra-atom interactions NBONDS: found 10634 intra-atom interactions NBONDS: found 10641 intra-atom interactions NBONDS: found 10587 intra-atom interactions NBONDS: found 10547 intra-atom interactions NBONDS: found 10564 intra-atom interactions NBONDS: found 10589 intra-atom interactions --------------- step= 1900 at 3.80000 ps -------------------------------- | E(kin)+E(total)=12139.961 E(kin)=6576.839 temperature=3259.100 | | Etotal =5563.122 grad(E)=122.499 E(BOND)=1811.585 E(ANGL)=2139.356 | | E(DIHE)=0.000 E(IMPR)=816.388 E(VDW )=68.051 E(CDIH)=69.957 | | E(NOE )=614.511 E(PLAN)=43.275 | ------------------------------------------------------------------------------- NBONDS: found 10585 intra-atom interactions NBONDS: found 10579 intra-atom interactions NBONDS: found 10538 intra-atom interactions NBONDS: found 10513 intra-atom interactions NBONDS: found 10534 intra-atom interactions NBONDS: found 10533 intra-atom interactions NBONDS: found 10588 intra-atom interactions NBONDS: found 10618 intra-atom interactions NBONDS: found 10609 intra-atom interactions NBONDS: found 10600 intra-atom interactions NBONDS: found 10610 intra-atom interactions --------------- step= 2000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=11711.468 E(kin)=6204.853 temperature=3074.765 | | Etotal =5506.615 grad(E)=120.360 E(BOND)=1757.475 E(ANGL)=2065.363 | | E(DIHE)=0.000 E(IMPR)=650.449 E(VDW )=66.533 E(CDIH)=106.253 | | E(NOE )=811.261 E(PLAN)=49.281 | ------------------------------------------------------------------------------- NBONDS: found 10602 intra-atom interactions NBONDS: found 10585 intra-atom interactions NBONDS: found 10565 intra-atom interactions NBONDS: found 10572 intra-atom interactions NBONDS: found 10539 intra-atom interactions NBONDS: found 10531 intra-atom interactions NBONDS: found 10511 intra-atom interactions NBONDS: found 10523 intra-atom interactions NBONDS: found 10546 intra-atom interactions NBONDS: found 10595 intra-atom interactions NBONDS: found 10614 intra-atom interactions --------------- step= 2100 at 4.20000 ps -------------------------------- | E(kin)+E(total)=11732.305 E(kin)=6130.650 temperature=3037.994 | | Etotal =5601.655 grad(E)=121.104 E(BOND)=1694.996 E(ANGL)=2326.244 | | E(DIHE)=0.000 E(IMPR)=694.048 E(VDW )=66.199 E(CDIH)=122.876 | | E(NOE )=647.167 E(PLAN)=50.125 | ------------------------------------------------------------------------------- NBONDS: found 10633 intra-atom interactions NBONDS: found 10652 intra-atom interactions NBONDS: found 10594 intra-atom interactions NBONDS: found 10591 intra-atom interactions NBONDS: found 10571 intra-atom interactions NBONDS: found 10608 intra-atom interactions NBONDS: found 10555 intra-atom interactions NBONDS: found 10502 intra-atom interactions NBONDS: found 10529 intra-atom interactions --------------- step= 2200 at 4.40000 ps -------------------------------- | E(kin)+E(total)=11817.584 E(kin)=5916.260 temperature=2931.755 | | Etotal =5901.324 grad(E)=126.538 E(BOND)=2002.460 E(ANGL)=2213.850 | | E(DIHE)=0.000 E(IMPR)=628.144 E(VDW )=59.603 E(CDIH)=123.386 | | E(NOE )=848.544 E(PLAN)=25.338 | ------------------------------------------------------------------------------- NBONDS: found 10520 intra-atom interactions NBONDS: found 10533 intra-atom interactions NBONDS: found 10485 intra-atom interactions NBONDS: found 10476 intra-atom interactions NBONDS: found 10461 intra-atom interactions NBONDS: found 10426 intra-atom interactions NBONDS: found 10362 intra-atom interactions NBONDS: found 10446 intra-atom interactions NBONDS: found 10464 intra-atom interactions --------------- step= 2300 at 4.60000 ps -------------------------------- | E(kin)+E(total)=11941.794 E(kin)=6069.193 temperature=3007.540 | | Etotal =5872.602 grad(E)=127.888 E(BOND)=1897.073 E(ANGL)=2483.507 | | E(DIHE)=0.000 E(IMPR)=620.248 E(VDW )=60.403 E(CDIH)=105.831 | | E(NOE )=622.045 E(PLAN)=83.495 | ------------------------------------------------------------------------------- NBONDS: found 10402 intra-atom interactions NBONDS: found 10412 intra-atom interactions NBONDS: found 10379 intra-atom interactions NBONDS: found 10437 intra-atom interactions NBONDS: found 10461 intra-atom interactions NBONDS: found 10494 intra-atom interactions NBONDS: found 10524 intra-atom interactions NBONDS: found 10484 intra-atom interactions NBONDS: found 10508 intra-atom interactions --------------- step= 2400 at 4.80000 ps -------------------------------- | E(kin)+E(total)=11889.384 E(kin)=6089.328 temperature=3017.518 | | Etotal =5800.056 grad(E)=127.193 E(BOND)=1679.121 E(ANGL)=2437.785 | | E(DIHE)=0.000 E(IMPR)=666.554 E(VDW )=64.572 E(CDIH)=95.339 | | E(NOE )=808.517 E(PLAN)=48.168 | ------------------------------------------------------------------------------- NBONDS: found 10537 intra-atom interactions NBONDS: found 10553 intra-atom interactions NBONDS: found 10582 intra-atom interactions NBONDS: found 10586 intra-atom interactions NBONDS: found 10574 intra-atom interactions NBONDS: found 10552 intra-atom interactions NBONDS: found 10534 intra-atom interactions NBONDS: found 10429 intra-atom interactions --------------- step= 2500 at 5.00000 ps -------------------------------- | E(kin)+E(total)=11865.875 E(kin)=6144.043 temperature=3044.631 | | Etotal =5721.832 grad(E)=131.092 E(BOND)=1732.089 E(ANGL)=2416.715 | | E(DIHE)=0.000 E(IMPR)=642.498 E(VDW )=63.439 E(CDIH)=110.908 | | E(NOE )=707.406 E(PLAN)=48.776 | ------------------------------------------------------------------------------- NBONDS: found 10450 intra-atom interactions NBONDS: found 10472 intra-atom interactions NBONDS: found 10448 intra-atom interactions NBONDS: found 10453 intra-atom interactions NBONDS: found 10454 intra-atom interactions NBONDS: found 10440 intra-atom interactions NBONDS: found 10475 intra-atom interactions NBONDS: found 10456 intra-atom interactions NBONDS: found 10466 intra-atom interactions --------------- step= 2600 at 5.20000 ps -------------------------------- | E(kin)+E(total)=11771.522 E(kin)=5956.625 temperature=2951.758 | | Etotal =5814.897 grad(E)=128.331 E(BOND)=1887.103 E(ANGL)=2471.151 | | E(DIHE)=0.000 E(IMPR)=615.758 E(VDW )=58.951 E(CDIH)=106.386 | | E(NOE )=645.018 E(PLAN)=30.529 | ------------------------------------------------------------------------------- NBONDS: found 10512 intra-atom interactions NBONDS: found 10480 intra-atom interactions NBONDS: found 10523 intra-atom interactions NBONDS: found 10489 intra-atom interactions NBONDS: found 10440 intra-atom interactions NBONDS: found 10418 intra-atom interactions NBONDS: found 10395 intra-atom interactions NBONDS: found 10398 intra-atom interactions NBONDS: found 10434 intra-atom interactions NBONDS: found 10465 intra-atom interactions --------------- step= 2700 at 5.40000 ps -------------------------------- | E(kin)+E(total)=11876.084 E(kin)=6226.629 temperature=3085.556 | | Etotal =5649.455 grad(E)=129.413 E(BOND)=1830.422 E(ANGL)=2263.137 | | E(DIHE)=0.000 E(IMPR)=728.632 E(VDW )=55.937 E(CDIH)=133.681 | | E(NOE )=600.673 E(PLAN)=36.974 | ------------------------------------------------------------------------------- NBONDS: found 10543 intra-atom interactions NBONDS: found 10635 intra-atom interactions NBONDS: found 10670 intra-atom interactions NBONDS: found 10693 intra-atom interactions NBONDS: found 10694 intra-atom interactions NBONDS: found 10702 intra-atom interactions NBONDS: found 10698 intra-atom interactions NBONDS: found 10676 intra-atom interactions --------------- step= 2800 at 5.60000 ps -------------------------------- | E(kin)+E(total)=11734.463 E(kin)=6002.940 temperature=2974.709 | | Etotal =5731.524 grad(E)=129.107 E(BOND)=1818.316 E(ANGL)=2282.585 | | E(DIHE)=0.000 E(IMPR)=722.685 E(VDW )=60.587 E(CDIH)=100.358 | | E(NOE )=718.166 E(PLAN)=28.828 | ------------------------------------------------------------------------------- NBONDS: found 10732 intra-atom interactions NBONDS: found 10703 intra-atom interactions NBONDS: found 10699 intra-atom interactions NBONDS: found 10664 intra-atom interactions NBONDS: found 10683 intra-atom interactions NBONDS: found 10724 intra-atom interactions NBONDS: found 10642 intra-atom interactions NBONDS: found 10607 intra-atom interactions --------------- step= 2900 at 5.80000 ps -------------------------------- | E(kin)+E(total)=11756.751 E(kin)=5995.619 temperature=2971.081 | | Etotal =5761.131 grad(E)=130.202 E(BOND)=1794.821 E(ANGL)=2384.446 | | E(DIHE)=0.000 E(IMPR)=777.366 E(VDW )=60.543 E(CDIH)=94.058 | | E(NOE )=630.492 E(PLAN)=19.407 | ------------------------------------------------------------------------------- NBONDS: found 10618 intra-atom interactions NBONDS: found 10637 intra-atom interactions NBONDS: found 10680 intra-atom interactions NBONDS: found 10677 intra-atom interactions NBONDS: found 10677 intra-atom interactions NBONDS: found 10724 intra-atom interactions NBONDS: found 10708 intra-atom interactions --------------- step= 3000 at 6.00000 ps -------------------------------- | E(kin)+E(total)=11889.265 E(kin)=6159.952 temperature=3052.515 | | Etotal =5729.314 grad(E)=131.811 E(BOND)=1774.571 E(ANGL)=2408.643 | | E(DIHE)=0.000 E(IMPR)=686.442 E(VDW )=60.258 E(CDIH)=120.947 | | E(NOE )=632.065 E(PLAN)=46.387 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 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] : 0.00000 -0.00001 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] : 0.00000 -0.00001 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 10601 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=19193.750 E(kin)=6159.952 temperature=3052.515 | | Etotal =13033.799 grad(E)=324.646 E(BOND)=4436.427 E(ANGL)=6021.608 | | E(DIHE)=0.000 E(IMPR)=1716.106 E(VDW )=60.258 E(CDIH)=120.947 | | E(NOE )=632.065 E(PLAN)=46.387 | ------------------------------------------------------------------------------- NBONDS: found 10593 intra-atom interactions NBONDS: found 10543 intra-atom interactions NBONDS: found 10547 intra-atom interactions NBONDS: found 10530 intra-atom interactions NBONDS: found 10508 intra-atom interactions NBONDS: found 10456 intra-atom interactions NBONDS: found 10437 intra-atom interactions NBONDS: found 10445 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=13211.795 E(kin)=6433.987 temperature=3188.311 | | Etotal =6777.808 grad(E)=222.237 E(BOND)=2268.561 E(ANGL)=2900.096 | | E(DIHE)=0.000 E(IMPR)=803.536 E(VDW )=57.366 E(CDIH)=131.315 | | E(NOE )=582.411 E(PLAN)=34.522 | ------------------------------------------------------------------------------- NBONDS: found 10380 intra-atom interactions NBONDS: found 10354 intra-atom interactions NBONDS: found 10261 intra-atom interactions NBONDS: found 10203 intra-atom interactions NBONDS: found 10203 intra-atom interactions NBONDS: found 10085 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=12219.720 E(kin)=6089.525 temperature=3017.615 | | Etotal =6130.195 grad(E)=217.793 E(BOND)=2018.460 E(ANGL)=2679.524 | | E(DIHE)=0.000 E(IMPR)=753.711 E(VDW )=50.397 E(CDIH)=103.142 | | E(NOE )=503.946 E(PLAN)=21.014 | ------------------------------------------------------------------------------- NBONDS: found 10033 intra-atom interactions NBONDS: found 9994 intra-atom interactions NBONDS: found 9961 intra-atom interactions NBONDS: found 9937 intra-atom interactions NBONDS: found 9904 intra-atom interactions NBONDS: found 9835 intra-atom interactions NBONDS: found 9850 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=12039.534 E(kin)=6059.231 temperature=3002.603 | | Etotal =5980.303 grad(E)=211.446 E(BOND)=1937.820 E(ANGL)=2626.100 | | E(DIHE)=0.000 E(IMPR)=833.079 E(VDW )=46.019 E(CDIH)=110.090 | | E(NOE )=399.576 E(PLAN)=27.620 | ------------------------------------------------------------------------------- NBONDS: found 9909 intra-atom interactions NBONDS: found 9913 intra-atom interactions NBONDS: found 9958 intra-atom interactions NBONDS: found 9877 intra-atom interactions NBONDS: found 9833 intra-atom interactions NBONDS: found 9864 intra-atom interactions NBONDS: found 9858 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=12023.525 E(kin)=5940.432 temperature=2943.733 | | Etotal =6083.093 grad(E)=215.689 E(BOND)=1943.841 E(ANGL)=2708.976 | | E(DIHE)=0.000 E(IMPR)=818.611 E(VDW )=44.723 E(CDIH)=87.214 | | E(NOE )=438.664 E(PLAN)=41.064 | ------------------------------------------------------------------------------- NBONDS: found 9843 intra-atom interactions NBONDS: found 9806 intra-atom interactions NBONDS: found 9826 intra-atom interactions NBONDS: found 9860 intra-atom interactions NBONDS: found 9909 intra-atom interactions NBONDS: found 9919 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=12064.457 E(kin)=5857.593 temperature=2902.683 | | Etotal =6206.864 grad(E)=211.721 E(BOND)=2298.145 E(ANGL)=2458.723 | | E(DIHE)=0.000 E(IMPR)=750.993 E(VDW )=43.294 E(CDIH)=96.407 | | E(NOE )=525.457 E(PLAN)=33.844 | ------------------------------------------------------------------------------- NBONDS: found 9938 intra-atom interactions NBONDS: found 9968 intra-atom interactions NBONDS: found 9990 intra-atom interactions NBONDS: found 9958 intra-atom interactions NBONDS: found 9984 intra-atom interactions NBONDS: found 9922 intra-atom interactions NBONDS: found 9902 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=12069.926 E(kin)=5958.082 temperature=2952.480 | | Etotal =6111.844 grad(E)=214.328 E(BOND)=2042.189 E(ANGL)=2697.837 | | E(DIHE)=0.000 E(IMPR)=764.303 E(VDW )=40.367 E(CDIH)=114.298 | | E(NOE )=430.063 E(PLAN)=22.786 | ------------------------------------------------------------------------------- NBONDS: found 9956 intra-atom interactions NBONDS: found 9947 intra-atom interactions NBONDS: found 9952 intra-atom interactions NBONDS: found 9962 intra-atom interactions NBONDS: found 9988 intra-atom interactions NBONDS: found 10026 intra-atom interactions NBONDS: found 10015 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=12120.800 E(kin)=6026.076 temperature=2986.174 | | Etotal =6094.724 grad(E)=213.370 E(BOND)=2097.300 E(ANGL)=2620.492 | | E(DIHE)=0.000 E(IMPR)=733.846 E(VDW )=40.169 E(CDIH)=90.529 | | E(NOE )=462.358 E(PLAN)=50.028 | ------------------------------------------------------------------------------- NBONDS: found 9993 intra-atom interactions NBONDS: found 10062 intra-atom interactions NBONDS: found 10115 intra-atom interactions CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 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:16-Aug-96 17:44:42 created by user: X-PLOR>ATOM 1 P GUA 1 11.872 3.941 8.682 1.00 0.00 A X-PLOR>ATOM 2 O1P GUA 1 11.876 4.996 9.328 1.00 0.00 A X-PLOR>ATOM 3 O2P GUA 1 12.588 6.460 7.349 1.00 0.00 A X-PLOR>ATOM 4 O5' GUA 1 11.939 4.436 6.393 1.00 0.00 A X-PLOR>ATOM 5 H5T GUA 1 12.962 3.291 8.871 1.00 0.00 A X-PLOR>ATOM 6 O5T GUA 1 12.524 4.889 7.849 1.00 0.00 A X-PLOR>ATOM 7 C5' GUA 1 12.142 4.070 7.369 1.00 0.00 A X-PLOR>ATOM 8 H5' GUA 1 12.115 2.965 6.256 1.00 0.00 A X-PLOR>ATOM 9 H5'' GUA 1 13.116 4.011 5.624 1.00 0.00 A X-PLOR>ATOM 10 C4' GUA 1 11.110 4.616 5.968 1.00 0.00 A X-PLOR>ATOM 11 H4' GUA 1 10.170 3.982 6.747 1.00 0.00 A X-PLOR>ATOM 12 O4' GUA 1 9.681 2.848 6.627 1.00 0.00 A X-PLOR>ATOM 13 C1' GUA 1 11.675 2.293 5.149 1.00 0.00 A X-PLOR>ATOM 14 H1' GUA 1 10.905 4.814 3.605 1.00 0.00 A X-PLOR>ATOM 15 N9 GUA 1 12.369 5.046 2.930 1.00 0.00 A X-PLOR>ATOM 16 C4 GUA 1 12.010 4.839 3.340 1.00 0.00 A X-PLOR>ATOM 17 N3 GUA 1 12.056 1.195 3.656 1.00 0.00 A X-PLOR>ATOM 18 C2 GUA 1 12.304 3.393 2.139 1.00 0.00 A X-PLOR>ATOM 19 N2 GUA 1 12.031 1.814 3.049 1.00 0.00 A X-PLOR>ATOM 20 H21 GUA 1 11.026 2.368 2.724 1.00 0.00 A X-PLOR>ATOM 21 H22 GUA 1 11.080 2.660 2.375 1.00 0.00 A X-PLOR>ATOM 22 N1 GUA 1 11.324 2.636 0.952 1.00 0.00 A X-PLOR>ATOM 23 H1 GUA 1 10.206 3.488 1.016 1.00 0.00 A X-PLOR>ATOM 24 C6 GUA 1 11.881 3.029 2.250 1.00 0.00 A X-PLOR>ATOM 25 O6 GUA 1 9.264 4.429 1.759 1.00 0.00 A X-PLOR>ATOM 26 C5 GUA 1 12.393 4.279 2.453 1.00 0.00 A X-PLOR>ATOM 27 N7 GUA 1 12.395 4.574 3.596 1.00 0.00 A X-PLOR>ATOM 28 C8 GUA 1 11.760 5.662 2.875 1.00 0.00 A X-PLOR>ATOM 29 H8 GUA 1 10.743 4.827 4.684 1.00 0.00 A X-PLOR>ATOM 30 C2' GUA 1 11.022 2.117 5.258 1.00 0.00 A X-PLOR>ATOM 31 H2' GUA 1 9.799 3.276 4.189 1.00 0.00 A X-PLOR>ATOM 32 O2' GUA 1 9.343 3.735 5.637 1.00 0.00 A X-PLOR>ATOM 33 HO2' GUA 1 10.629 3.296 5.339 1.00 0.00 A X-PLOR>ATOM 34 C3' GUA 1 11.449 4.025 4.334 1.00 0.00 A X-PLOR>ATOM 35 H3' GUA 1 10.306 3.165 5.690 1.00 0.00 A X-PLOR>ATOM 36 O3' GUA 1 8.797 3.432 7.365 1.00 0.00 A X-PLOR>ATOM 37 P GUA 2 10.121 1.677 6.889 1.00 0.00 A X-PLOR>ATOM 38 O1P GUA 2 11.153 1.186 8.202 1.00 0.00 A X-PLOR>ATOM 39 O2P GUA 2 9.160 2.703 8.716 1.00 0.00 A X-PLOR>ATOM 40 O5' GUA 2 9.369 2.251 6.366 1.00 0.00 A X-PLOR>ATOM 41 C5' GUA 2 9.911 0.529 6.391 1.00 0.00 A X-PLOR>ATOM 42 H5' GUA 2 8.772 2.048 6.395 1.00 0.00 A X-PLOR>ATOM 43 H5'' GUA 2 9.087 0.439 6.674 1.00 0.00 A X-PLOR>ATOM 44 C4' GUA 2 9.212 2.783 5.900 1.00 0.00 A X-PLOR>ATOM 45 H4' GUA 2 10.991 -0.460 4.289 1.00 0.00 A X-PLOR>ATOM 46 O4' GUA 2 9.115 1.439 5.897 1.00 0.00 A X-PLOR>ATOM 47 C1' GUA 2 9.137 0.389 4.744 1.00 0.00 A X-PLOR>ATOM 48 H1' GUA 2 9.205 1.706 4.028 1.00 0.00 A X-PLOR>ATOM 49 N9 GUA 2 9.391 0.862 4.818 1.00 0.00 A X-PLOR>ATOM 50 C4 GUA 2 10.592 0.738 3.656 1.00 0.00 A X-PLOR>ATOM 51 N3 GUA 2 8.670 1.935 3.177 1.00 0.00 A X-PLOR>ATOM 52 C2 GUA 2 9.373 1.975 2.478 1.00 0.00 A X-PLOR>ATOM 53 N2 GUA 2 9.596 1.374 1.664 1.00 0.00 A X-PLOR>ATOM 54 H21 GUA 2 9.333 -0.693 2.477 1.00 0.00 A X-PLOR>ATOM 55 H22 GUA 2 8.889 0.077 1.601 1.00 0.00 A X-PLOR>ATOM 56 N1 GUA 2 9.029 3.020 1.181 1.00 0.00 A X-PLOR>ATOM 57 H1 GUA 2 7.339 1.364 1.583 1.00 0.00 A X-PLOR>ATOM 58 C6 GUA 2 9.445 2.637 2.410 1.00 0.00 A X-PLOR>ATOM 59 O6 GUA 2 8.493 4.456 0.691 1.00 0.00 A X-PLOR>ATOM 60 C5 GUA 2 10.537 1.848 2.134 1.00 0.00 A X-PLOR>ATOM 61 N7 GUA 2 9.114 2.625 4.617 1.00 0.00 A X-PLOR>ATOM 62 C8 GUA 2 10.973 2.396 3.457 1.00 0.00 A X-PLOR>ATOM 63 H8 GUA 2 8.717 3.179 4.368 1.00 0.00 A X-PLOR>ATOM 64 C2' GUA 2 8.258 0.270 5.745 1.00 0.00 A X-PLOR>ATOM 65 H2' GUA 2 7.299 1.190 4.524 1.00 0.00 A X-PLOR>ATOM 66 O2' GUA 2 8.566 0.403 5.316 1.00 0.00 A X-PLOR>ATOM 67 HO2' GUA 2 9.200 1.907 5.465 1.00 0.00 A X-PLOR>ATOM 68 C3' GUA 2 7.768 0.816 5.694 1.00 0.00 A X-PLOR>ATOM 69 H3' GUA 2 7.460 0.206 5.341 1.00 0.00 A X-PLOR>ATOM 70 O3' GUA 2 8.820 1.512 6.303 1.00 0.00 A X-PLOR>ATOM 71 P CYT 3 7.933 -1.180 7.298 1.00 0.00 A X-PLOR>ATOM 72 O1P CYT 3 10.330 -2.083 6.925 1.00 0.00 A X-PLOR>ATOM 73 O2P CYT 3 8.833 -1.336 7.344 1.00 0.00 A X-PLOR>ATOM 74 O5' CYT 3 8.411 -2.232 6.721 1.00 0.00 A X-PLOR>ATOM 75 C5' CYT 3 8.614 -2.054 6.236 1.00 0.00 A X-PLOR>ATOM 76 H5' CYT 3 8.753 -2.477 5.066 1.00 0.00 A X-PLOR>ATOM 77 H5'' CYT 3 6.957 -0.620 6.067 1.00 0.00 A X-PLOR>ATOM 78 C4' CYT 3 7.444 -2.447 5.546 1.00 0.00 A X-PLOR>ATOM 79 H4' CYT 3 6.519 -2.316 5.850 1.00 0.00 A X-PLOR>ATOM 80 O4' CYT 3 8.429 -3.245 3.650 1.00 0.00 A X-PLOR>ATOM 81 C1' CYT 3 7.900 -3.174 3.401 1.00 0.00 A X-PLOR>ATOM 82 H1' CYT 3 8.256 -2.044 2.621 1.00 0.00 A X-PLOR>ATOM 83 N1 CYT 3 8.395 -0.737 3.417 1.00 0.00 A X-PLOR>ATOM 84 C6 CYT 3 6.982 0.595 4.814 1.00 0.00 A X-PLOR>ATOM 85 H6 CYT 3 7.808 -1.878 3.397 1.00 0.00 A X-PLOR>ATOM 86 C2 CYT 3 8.099 -0.644 2.747 1.00 0.00 A X-PLOR>ATOM 87 O2 CYT 3 8.361 -2.313 1.508 1.00 0.00 A X-PLOR>ATOM 88 N3 CYT 3 7.356 2.118 2.134 1.00 0.00 A X-PLOR>ATOM 89 C4 CYT 3 6.613 2.928 2.604 1.00 0.00 A X-PLOR>ATOM 90 N4 CYT 3 6.724 2.061 1.396 1.00 0.00 A X-PLOR>ATOM 91 H41 CYT 3 6.741 2.407 0.613 1.00 0.00 A X-PLOR>ATOM 92 H42 CYT 3 6.625 1.817 0.088 1.00 0.00 A X-PLOR>ATOM 93 C5 CYT 3 7.257 2.163 3.046 1.00 0.00 A X-PLOR>ATOM 94 H5 CYT 3 7.959 0.790 2.107 1.00 0.00 A X-PLOR>ATOM 95 C2' CYT 3 6.191 -3.035 4.507 1.00 0.00 A X-PLOR>ATOM 96 H2' CYT 3 6.020 -1.312 4.020 1.00 0.00 A X-PLOR>ATOM 97 O2' CYT 3 6.239 -1.715 4.754 1.00 0.00 A X-PLOR>ATOM 98 HO2' CYT 3 7.441 -3.369 3.911 1.00 0.00 A X-PLOR>ATOM 99 C3' CYT 3 7.253 -2.277 5.770 1.00 0.00 A X-PLOR>ATOM 100 H3' CYT 3 7.080 -2.392 4.739 1.00 0.00 A X-PLOR>ATOM 101 O3' CYT 3 7.381 -3.603 4.813 1.00 0.00 A X-PLOR>ATOM 102 P ADE 4 6.754 -4.508 5.538 1.00 0.00 A X-PLOR>ATOM 103 O1P ADE 4 6.391 -3.880 6.638 1.00 0.00 A X-PLOR>ATOM 104 O2P ADE 4 6.170 -4.584 6.110 1.00 0.00 A X-PLOR>ATOM 105 O5' ADE 4 5.828 -4.774 5.023 1.00 0.00 A X-PLOR>ATOM 106 C5' ADE 4 6.444 -5.211 4.549 1.00 0.00 A X-PLOR>ATOM 107 H5' ADE 4 5.590 -2.806 4.993 1.00 0.00 A X-PLOR>ATOM 108 H5'' ADE 4 5.360 -4.237 5.296 1.00 0.00 A X-PLOR>ATOM 109 C4' ADE 4 6.591 -4.869 2.369 1.00 0.00 A X-PLOR>ATOM 110 H4' ADE 4 5.277 -4.441 3.130 1.00 0.00 A X-PLOR>ATOM 111 O4' ADE 4 5.338 -4.174 2.577 1.00 0.00 A X-PLOR>ATOM 112 C1' ADE 4 5.454 -3.710 2.598 1.00 0.00 A X-PLOR>ATOM 113 H1' ADE 4 4.860 -2.370 3.206 1.00 0.00 A X-PLOR>ATOM 114 N9 ADE 4 5.325 -2.885 2.485 1.00 0.00 A X-PLOR>ATOM 115 C4 ADE 4 5.061 -0.319 2.483 1.00 0.00 A X-PLOR>ATOM 116 N3 ADE 4 5.336 -2.989 0.087 1.00 0.00 A X-PLOR>ATOM 117 C2 ADE 4 3.942 -1.698 2.124 1.00 0.00 A X-PLOR>ATOM 118 H2 ADE 4 4.484 -2.592 -0.732 1.00 0.00 A X-PLOR>ATOM 119 N1 ADE 4 4.554 -0.370 1.548 1.00 0.00 A X-PLOR>ATOM 120 C6 ADE 4 4.575 0.026 1.023 1.00 0.00 A X-PLOR>ATOM 121 N6 ADE 4 4.554 1.233 0.954 1.00 0.00 A X-PLOR>ATOM 122 H61 ADE 4 4.550 0.924 1.459 1.00 0.00 A X-PLOR>ATOM 123 H62 ADE 4 3.913 0.453 0.214 1.00 0.00 A X-PLOR>ATOM 124 C5 ADE 4 5.223 0.069 2.477 1.00 0.00 A X-PLOR>ATOM 125 N7 ADE 4 3.864 -1.065 3.499 1.00 0.00 A X-PLOR>ATOM 126 C8 ADE 4 6.139 -2.572 2.581 1.00 0.00 A X-PLOR>ATOM 127 H8 ADE 4 5.619 -1.995 2.743 1.00 0.00 A X-PLOR>ATOM 128 C2' ADE 4 5.069 -4.415 2.528 1.00 0.00 A X-PLOR>ATOM 129 H2' ADE 4 3.751 -4.033 1.651 1.00 0.00 A X-PLOR>ATOM 130 O2' ADE 4 3.139 -3.899 2.791 1.00 0.00 A X-PLOR>ATOM 131 HO2' ADE 4 4.765 -4.141 3.016 1.00 0.00 A X-PLOR>ATOM 132 C3' ADE 4 5.341 -5.237 2.778 1.00 0.00 A X-PLOR>ATOM 133 H3' ADE 4 4.112 -4.177 2.718 1.00 0.00 A X-PLOR>ATOM 134 O3' ADE 4 5.660 -5.920 2.547 1.00 0.00 A X-PLOR>ATOM 135 P GUA 5 4.818 -6.677 2.163 1.00 0.00 A X-PLOR>ATOM 136 O1P GUA 5 4.393 -7.652 2.745 1.00 0.00 A X-PLOR>ATOM 137 O2P GUA 5 4.391 -6.582 4.089 1.00 0.00 A X-PLOR>ATOM 138 O5' GUA 5 3.073 -6.105 2.677 1.00 0.00 A X-PLOR>ATOM 139 C5' GUA 5 3.676 -6.078 1.894 1.00 0.00 A X-PLOR>ATOM 140 H5' GUA 5 3.466 -5.249 3.093 1.00 0.00 A X-PLOR>ATOM 141 H5'' GUA 5 2.641 -5.213 3.491 1.00 0.00 A X-PLOR>ATOM 142 C4' GUA 5 2.501 -5.666 1.425 1.00 0.00 A X-PLOR>ATOM 143 H4' GUA 5 2.278 -5.432 2.350 1.00 0.00 A X-PLOR>ATOM 144 O4' GUA 5 3.481 -6.022 -0.397 1.00 0.00 A X-PLOR>ATOM 145 C1' GUA 5 2.693 -4.921 0.745 1.00 0.00 A X-PLOR>ATOM 146 H1' GUA 5 3.158 -5.558 0.367 1.00 0.00 A X-PLOR>ATOM 147 N9 GUA 5 2.978 -4.893 0.654 1.00 0.00 A X-PLOR>ATOM 148 C4 GUA 5 2.333 -3.612 -0.601 1.00 0.00 A X-PLOR>ATOM 149 N3 GUA 5 2.527 -3.067 -0.258 1.00 0.00 A X-PLOR>ATOM 150 C2 GUA 5 1.561 -1.789 -0.192 1.00 0.00 A X-PLOR>ATOM 151 N2 GUA 5 1.777 -3.271 -2.517 1.00 0.00 A X-PLOR>ATOM 152 H21 GUA 5 1.719 -2.627 -1.273 1.00 0.00 A X-PLOR>ATOM 153 H22 GUA 5 1.220 -1.019 -1.726 1.00 0.00 A X-PLOR>ATOM 154 N1 GUA 5 2.515 -0.327 -0.563 1.00 0.00 A X-PLOR>ATOM 155 H1 GUA 5 2.146 0.308 -0.984 1.00 0.00 A X-PLOR>ATOM 156 C6 GUA 5 2.132 0.041 1.604 1.00 0.00 A X-PLOR>ATOM 157 O6 GUA 5 1.670 1.074 1.127 1.00 0.00 A X-PLOR>ATOM 158 C5 GUA 5 2.480 -1.690 2.192 1.00 0.00 A X-PLOR>ATOM 159 N7 GUA 5 2.631 -2.228 2.502 1.00 0.00 A X-PLOR>ATOM 160 C8 GUA 5 3.510 -3.666 0.904 1.00 0.00 A X-PLOR>ATOM 161 H8 GUA 5 3.346 -3.193 1.302 1.00 0.00 A X-PLOR>ATOM 162 C2' GUA 5 1.522 -5.996 0.880 1.00 0.00 A X-PLOR>ATOM 163 H2' GUA 5 1.094 -4.973 1.662 1.00 0.00 A X-PLOR>ATOM 164 O2' GUA 5 2.068 -5.755 0.632 1.00 0.00 A X-PLOR>ATOM 165 HO2' GUA 5 1.856 -5.621 -0.565 1.00 0.00 A X-PLOR>ATOM 166 C3' GUA 5 2.519 -5.789 -0.053 1.00 0.00 A X-PLOR>ATOM 167 H3' GUA 5 2.103 -4.837 1.513 1.00 0.00 A X-PLOR>ATOM 168 O3' GUA 5 2.711 -6.764 0.099 1.00 0.00 A X-PLOR>ATOM 169 P GUA 6 2.056 -7.348 -1.109 1.00 0.00 A X-PLOR>ATOM 170 O1P GUA 6 1.916 -7.711 0.151 1.00 0.00 A X-PLOR>ATOM 171 O2P GUA 6 1.823 -8.102 1.097 1.00 0.00 A X-PLOR>ATOM 172 O5' GUA 6 0.373 -6.467 0.735 1.00 0.00 A X-PLOR>ATOM 173 C5' GUA 6 0.172 -6.214 -0.697 1.00 0.00 A X-PLOR>ATOM 174 H5' GUA 6 0.527 -6.054 -1.142 1.00 0.00 A X-PLOR>ATOM 175 H5'' GUA 6 0.337 -6.694 -0.326 1.00 0.00 A X-PLOR>ATOM 176 C4' GUA 6 -0.220 -6.359 -1.598 1.00 0.00 A X-PLOR>ATOM 177 H4' GUA 6 -0.114 -6.442 -0.840 1.00 0.00 A X-PLOR>ATOM 178 O4' GUA 6 0.161 -3.782 -1.229 1.00 0.00 A X-PLOR>ATOM 179 C1' GUA 6 -0.135 -4.893 -2.314 1.00 0.00 A X-PLOR>ATOM 180 H1' GUA 6 -0.385 -4.192 -0.716 1.00 0.00 A X-PLOR>ATOM 181 N9 GUA 6 -0.870 -3.644 -0.627 1.00 0.00 A X-PLOR>ATOM 182 C4 GUA 6 -0.129 -3.896 -2.489 1.00 0.00 A X-PLOR>ATOM 183 N3 GUA 6 -0.033 -2.603 -2.976 1.00 0.00 A X-PLOR>ATOM 184 C2 GUA 6 -0.436 -1.316 -3.758 1.00 0.00 A X-PLOR>ATOM 185 N2 GUA 6 -1.265 -1.302 -2.784 1.00 0.00 A X-PLOR>ATOM 186 H21 GUA 6 -0.266 -2.403 -1.666 1.00 0.00 A X-PLOR>ATOM 187 H22 GUA 6 -0.867 -1.334 -2.890 1.00 0.00 A X-PLOR>ATOM 188 N1 GUA 6 0.229 -0.525 -0.143 1.00 0.00 A X-PLOR>ATOM 189 H1 GUA 6 0.197 -0.271 -0.981 1.00 0.00 A X-PLOR>ATOM 190 C6 GUA 6 -0.125 -2.124 -1.790 1.00 0.00 A X-PLOR>ATOM 191 O6 GUA 6 -0.431 0.981 0.197 1.00 0.00 A X-PLOR>ATOM 192 C5 GUA 6 -0.532 -2.394 1.355 1.00 0.00 A X-PLOR>ATOM 193 N7 GUA 6 -0.439 -3.138 1.217 1.00 0.00 A X-PLOR>ATOM 194 C8 GUA 6 0.546 -3.638 0.141 1.00 0.00 A X-PLOR>ATOM 195 H8 GUA 6 0.291 -2.868 1.270 1.00 0.00 A X-PLOR>ATOM 196 C2' GUA 6 -0.951 -4.938 -1.545 1.00 0.00 A X-PLOR>ATOM 197 H2' GUA 6 -0.940 -4.649 -1.066 1.00 0.00 A X-PLOR>ATOM 198 O2' GUA 6 -0.585 -5.309 -1.920 1.00 0.00 A X-PLOR>ATOM 199 HO2' GUA 6 -1.361 -4.569 -1.058 1.00 0.00 A X-PLOR>ATOM 200 C3' GUA 6 -0.704 -5.967 -2.792 1.00 0.00 A X-PLOR>ATOM 201 H3' GUA 6 -0.834 -3.790 1.793 1.00 0.00 A X-PLOR>ATOM 202 O3' GUA 6 -0.943 -6.158 -1.380 1.00 0.00 A X-PLOR>ATOM 203 P GUA 7 -1.724 -8.167 -0.858 1.00 0.00 A X-PLOR>ATOM 204 O1P GUA 7 -2.470 -6.937 -3.768 1.00 0.00 A X-PLOR>ATOM 205 O2P GUA 7 -1.836 -7.439 -1.835 1.00 0.00 A X-PLOR>ATOM 206 O5' GUA 7 -1.815 -6.129 -2.579 1.00 0.00 A X-PLOR>ATOM 207 C5' GUA 7 -2.485 -6.195 -3.759 1.00 0.00 A X-PLOR>ATOM 208 H5' GUA 7 -2.138 -4.481 0.120 1.00 0.00 A X-PLOR>ATOM 209 H5'' GUA 7 -2.669 -6.618 0.757 1.00 0.00 A X-PLOR>ATOM 210 C4' GUA 7 -3.492 -5.149 -1.591 1.00 0.00 A X-PLOR>ATOM 211 H4' GUA 7 -3.405 -4.808 -2.356 1.00 0.00 A X-PLOR>ATOM 212 O4' GUA 7 -3.261 -4.157 -3.964 1.00 0.00 A X-PLOR>ATOM 213 C1' GUA 7 -3.739 -3.271 -3.323 1.00 0.00 A X-PLOR>ATOM 214 H1' GUA 7 -2.944 -2.618 -2.090 1.00 0.00 A X-PLOR>ATOM 215 N9 GUA 7 -2.848 -3.178 -3.028 1.00 0.00 A X-PLOR>ATOM 216 C4 GUA 7 -3.077 -2.203 -4.013 1.00 0.00 A X-PLOR>ATOM 217 N3 GUA 7 -3.251 -1.438 -1.707 1.00 0.00 A X-PLOR>ATOM 218 C2 GUA 7 -2.292 -0.840 -4.145 1.00 0.00 A X-PLOR>ATOM 219 N2 GUA 7 -3.222 0.747 -2.115 1.00 0.00 A X-PLOR>ATOM 220 H21 GUA 7 -3.039 0.082 -2.843 1.00 0.00 A X-PLOR>ATOM 221 H22 GUA 7 -3.172 0.917 -3.221 1.00 0.00 A X-PLOR>ATOM 222 N1 GUA 7 -2.345 -0.105 -2.036 1.00 0.00 A X-PLOR>ATOM 223 H1 GUA 7 -1.380 1.849 -0.049 1.00 0.00 A X-PLOR>ATOM 224 C6 GUA 7 -2.796 -0.823 -3.983 1.00 0.00 A X-PLOR>ATOM 225 O6 GUA 7 -3.273 0.491 -1.635 1.00 0.00 A X-PLOR>ATOM 226 C5 GUA 7 -2.501 -1.859 -2.941 1.00 0.00 A X-PLOR>ATOM 227 N7 GUA 7 -3.101 -2.949 -1.405 1.00 0.00 A X-PLOR>ATOM 228 C8 GUA 7 -2.501 -3.698 -2.219 1.00 0.00 A X-PLOR>ATOM 229 H8 GUA 7 -2.401 -2.698 -0.672 1.00 0.00 A X-PLOR>ATOM 230 C2' GUA 7 -3.749 -4.060 -3.509 1.00 0.00 A X-PLOR>ATOM 231 H2' GUA 7 -3.675 -4.036 -0.244 1.00 0.00 A X-PLOR>ATOM 232 O2' GUA 7 -3.515 -4.576 -2.125 1.00 0.00 A X-PLOR>ATOM 233 HO2' GUA 7 -3.717 -4.215 -3.213 1.00 0.00 A X-PLOR>ATOM 234 C3' GUA 7 -3.661 -4.750 -1.790 1.00 0.00 A X-PLOR>ATOM 235 H3' GUA 7 -3.483 -4.364 -0.839 1.00 0.00 A X-PLOR>ATOM 236 O3' GUA 7 -4.668 -4.773 -1.692 1.00 0.00 A X-PLOR>ATOM 237 P CYT 8 -4.862 -5.666 -3.884 1.00 0.00 A X-PLOR>ATOM 238 O1P CYT 8 -4.898 -7.127 -3.616 1.00 0.00 A X-PLOR>ATOM 239 O2P CYT 8 -5.131 -6.271 -3.555 1.00 0.00 A X-PLOR>ATOM 240 O5' CYT 8 -5.387 -5.851 -2.076 1.00 0.00 A X-PLOR>ATOM 241 C5' CYT 8 -6.199 -6.850 -0.363 1.00 0.00 A X-PLOR>ATOM 242 H5' CYT 8 -6.505 -6.677 -2.744 1.00 0.00 A X-PLOR>ATOM 243 H5'' CYT 8 -6.503 -5.990 -2.566 1.00 0.00 A X-PLOR>ATOM 244 C4' CYT 8 -7.202 -5.268 -1.803 1.00 0.00 A X-PLOR>ATOM 245 H4' CYT 8 -7.348 -5.252 -3.491 1.00 0.00 A X-PLOR>ATOM 246 O4' CYT 8 -6.465 -5.988 -0.009 1.00 0.00 A X-PLOR>ATOM 247 C1' CYT 8 -6.354 -5.511 -1.083 1.00 0.00 A X-PLOR>ATOM 248 H1' CYT 8 -6.854 -4.432 -3.323 1.00 0.00 A X-PLOR>ATOM 249 N1 CYT 8 -6.189 -5.270 -1.003 1.00 0.00 A X-PLOR>ATOM 250 C6 CYT 8 -5.741 -5.524 -1.522 1.00 0.00 A X-PLOR>ATOM 251 H6 CYT 8 -5.156 -4.025 0.178 1.00 0.00 A X-PLOR>ATOM 252 C2 CYT 8 -5.698 -6.688 1.025 1.00 0.00 A X-PLOR>ATOM 253 O2 CYT 8 -6.837 -5.870 -2.980 1.00 0.00 A X-PLOR>ATOM 254 N3 CYT 8 -5.203 -6.555 0.384 1.00 0.00 A X-PLOR>ATOM 255 C4 CYT 8 -5.293 -6.314 -0.239 1.00 0.00 A X-PLOR>ATOM 256 N4 CYT 8 -5.123 -6.754 -1.360 1.00 0.00 A X-PLOR>ATOM 257 H41 CYT 8 -4.498 -7.237 -0.956 1.00 0.00 A X-PLOR>ATOM 258 H42 CYT 8 -5.487 -7.271 -3.393 1.00 0.00 A X-PLOR>ATOM 259 C5 CYT 8 -4.694 -6.369 -1.927 1.00 0.00 A X-PLOR>ATOM 260 H5 CYT 8 -4.176 -5.001 -1.020 1.00 0.00 A X-PLOR>ATOM 261 C2' CYT 8 -7.119 -5.177 -0.717 1.00 0.00 A X-PLOR>ATOM 262 H2' CYT 8 -7.337 -4.481 0.210 1.00 0.00 A X-PLOR>ATOM 263 O2' CYT 8 -7.705 -4.674 -2.222 1.00 0.00 A X-PLOR>ATOM 264 HO2' CYT 8 -8.013 -7.154 -1.733 1.00 0.00 A X-PLOR>ATOM 265 C3' CYT 8 -7.345 -5.498 1.045 1.00 0.00 A X-PLOR>ATOM 266 H3' CYT 8 -5.811 -5.938 1.790 1.00 0.00 A X-PLOR>ATOM 267 O3' CYT 8 -7.077 -5.636 1.163 1.00 0.00 A X-PLOR>ATOM 268 P URI 9 -8.247 -6.593 -0.774 1.00 0.00 A X-PLOR>ATOM 269 O1P URI 9 -9.666 -6.172 -1.884 1.00 0.00 A X-PLOR>ATOM 270 O2P URI 9 -8.768 -7.903 -0.911 1.00 0.00 A X-PLOR>ATOM 271 O5' URI 9 -8.801 -5.920 2.626 1.00 0.00 A X-PLOR>ATOM 272 C5' URI 9 -9.796 -5.246 0.138 1.00 0.00 A X-PLOR>ATOM 273 H5' URI 9 -10.471 -5.623 -3.330 1.00 0.00 A X-PLOR>ATOM 274 H5'' URI 9 -10.670 -6.713 1.420 1.00 0.00 A X-PLOR>ATOM 275 C4' URI 9 -10.371 -6.701 2.176 1.00 0.00 A X-PLOR>ATOM 276 H4' URI 9 -10.968 -4.299 2.634 1.00 0.00 A X-PLOR>ATOM 277 O4' URI 9 -10.742 -4.573 1.436 1.00 0.00 A X-PLOR>ATOM 278 C1' URI 9 -10.008 -4.357 2.097 1.00 0.00 A X-PLOR>ATOM 279 H1' URI 9 -9.487 -3.604 1.435 1.00 0.00 A X-PLOR>ATOM 280 N1 URI 9 -8.662 -4.526 2.616 1.00 0.00 A X-PLOR>ATOM 281 C6 URI 9 -8.743 -4.772 2.287 1.00 0.00 A X-PLOR>ATOM 282 H6 URI 9 -9.286 -4.272 -0.307 1.00 0.00 A X-PLOR>ATOM 283 C2 URI 9 -9.530 -5.211 1.575 1.00 0.00 A X-PLOR>ATOM 284 O2 URI 9 -9.115 -4.352 2.015 1.00 0.00 A X-PLOR>ATOM 285 N3 URI 9 -8.998 -5.030 3.580 1.00 0.00 A X-PLOR>ATOM 286 H3 URI 9 -8.766 -6.609 2.494 1.00 0.00 A X-PLOR>ATOM 287 C4 URI 9 -8.021 -5.758 3.361 1.00 0.00 A X-PLOR>ATOM 288 O4 URI 9 -9.956 -6.056 -1.234 1.00 0.00 A X-PLOR>ATOM 289 C5 URI 9 -7.887 -4.580 3.430 1.00 0.00 A X-PLOR>ATOM 290 H5 URI 9 -7.710 -4.563 0.397 1.00 0.00 A X-PLOR>ATOM 291 C2' URI 9 -11.080 -4.022 2.860 1.00 0.00 A X-PLOR>ATOM 292 H2' URI 9 -10.874 -3.596 2.705 1.00 0.00 A X-PLOR>ATOM 293 O2' URI 9 -10.512 -3.669 3.004 1.00 0.00 A X-PLOR>ATOM 294 HO2' URI 9 -11.106 -4.411 3.174 1.00 0.00 A X-PLOR>ATOM 295 C3' URI 9 -11.591 -4.608 0.660 1.00 0.00 A X-PLOR>ATOM 296 H3' URI 9 -11.668 -5.472 2.240 1.00 0.00 A X-PLOR>ATOM 297 O3' URI 9 -11.813 -5.268 -0.382 1.00 0.00 A X-PLOR>ATOM 298 P CYT 10 -12.992 -5.837 -0.403 1.00 0.00 A X-PLOR>ATOM 299 O1P CYT 10 -12.763 -5.471 0.331 1.00 0.00 A X-PLOR>ATOM 300 O2P CYT 10 -12.121 -7.676 2.142 1.00 0.00 A X-PLOR>ATOM 301 O5' CYT 10 -12.949 -4.697 2.708 1.00 0.00 A X-PLOR>ATOM 302 C5' CYT 10 -14.756 -3.770 -0.372 1.00 0.00 A X-PLOR>ATOM 303 H5' CYT 10 -14.675 -2.992 1.334 1.00 0.00 A X-PLOR>ATOM 304 H5'' CYT 10 -13.466 -4.524 2.014 1.00 0.00 A X-PLOR>ATOM 305 C4' CYT 10 -14.606 -3.950 0.427 1.00 0.00 A X-PLOR>ATOM 306 H4' CYT 10 -14.574 -3.285 1.069 1.00 0.00 A X-PLOR>ATOM 307 O4' CYT 10 -13.767 -2.166 4.876 1.00 0.00 A X-PLOR>ATOM 308 C1' CYT 10 -14.020 -2.212 4.899 1.00 0.00 A X-PLOR>ATOM 309 H1' CYT 10 -14.144 -3.496 3.030 1.00 0.00 A X-PLOR>ATOM 310 N1 CYT 10 -15.373 -4.354 2.969 1.00 0.00 A X-PLOR>ATOM 311 C6 CYT 10 -12.835 -3.545 5.422 1.00 0.00 A X-PLOR>ATOM 312 H6 CYT 10 -12.867 -3.388 5.645 1.00 0.00 A X-PLOR>ATOM 313 C2 CYT 10 -16.138 -3.803 0.472 1.00 0.00 A X-PLOR>ATOM 314 O2 CYT 10 -16.393 -3.268 1.750 1.00 0.00 A X-PLOR>ATOM 315 N3 CYT 10 -15.563 -3.553 4.329 1.00 0.00 A X-PLOR>ATOM 316 C4 CYT 10 -16.949 -3.193 -2.013 1.00 0.00 A X-PLOR>ATOM 317 N4 CYT 10 -14.719 -2.740 6.978 1.00 0.00 A X-PLOR>ATOM 318 H41 CYT 10 -17.069 -4.171 0.493 1.00 0.00 A X-PLOR>ATOM 319 H42 CYT 10 -15.994 -5.600 2.779 1.00 0.00 A X-PLOR>ATOM 320 C5 CYT 10 -13.488 -3.609 6.415 1.00 0.00 A X-PLOR>ATOM 321 H5 CYT 10 -14.417 -2.328 5.452 1.00 0.00 A X-PLOR>ATOM 322 C2' CYT 10 -13.330 -2.861 4.008 1.00 0.00 A X-PLOR>ATOM 323 H2' CYT 10 -12.952 -1.067 -0.289 1.00 0.00 A X-PLOR>ATOM 324 O2' CYT 10 -14.080 -2.405 0.139 1.00 0.00 A X-PLOR>ATOM 325 HO2' CYT 10 -13.535 -2.963 3.880 1.00 0.00 A X-PLOR>ATOM 326 C3' CYT 10 -13.750 -2.881 3.218 1.00 0.00 A X-PLOR>ATOM 327 H3' CYT 10 -13.663 -0.981 0.509 1.00 0.00 A X-PLOR>ATOM 328 O3' CYT 10 -14.182 -2.723 2.681 1.00 0.00 A X-PLOR>ATOM 329 P ADE 11 -15.701 -2.178 0.882 1.00 0.00 A X-PLOR>ATOM 330 O1P ADE 11 -16.721 0.175 1.458 1.00 0.00 A X-PLOR>ATOM 331 O2P ADE 11 -15.535 -2.258 3.239 1.00 0.00 A X-PLOR>ATOM 332 O5' ADE 11 -15.612 -0.249 2.165 1.00 0.00 A X-PLOR>ATOM 333 C5' ADE 11 -15.166 0.545 -0.864 1.00 0.00 A X-PLOR>ATOM 334 H5' ADE 11 -15.230 -0.188 -0.573 1.00 0.00 A X-PLOR>ATOM 335 H5'' ADE 11 -14.534 0.287 4.735 1.00 0.00 A X-PLOR>ATOM 336 C4' ADE 11 -14.710 0.171 3.884 1.00 0.00 A X-PLOR>ATOM 337 H4' ADE 11 -14.764 1.426 2.252 1.00 0.00 A X-PLOR>ATOM 338 O4' ADE 11 -15.243 0.605 1.738 1.00 0.00 A X-PLOR>ATOM 339 C1' ADE 11 -12.442 0.062 4.231 1.00 0.00 A X-PLOR>ATOM 340 H1' ADE 11 -12.307 0.355 3.817 1.00 0.00 A X-PLOR>ATOM 341 N9 ADE 11 -12.942 -1.634 1.432 1.00 0.00 A X-PLOR>ATOM 342 C4 ADE 11 -15.070 -0.768 0.709 1.00 0.00 A X-PLOR>ATOM 343 N3 ADE 11 -14.095 0.203 0.276 1.00 0.00 A X-PLOR>ATOM 344 C2 ADE 11 -15.244 1.690 0.502 1.00 0.00 A X-PLOR>ATOM 345 H2 ADE 11 -13.377 1.629 -0.812 1.00 0.00 A X-PLOR>ATOM 346 N1 ADE 11 -13.486 0.534 5.107 1.00 0.00 A X-PLOR>ATOM 347 C6 ADE 11 -15.028 -1.452 -0.900 1.00 0.00 A X-PLOR>ATOM 348 N6 ADE 11 -15.301 -0.252 -1.639 1.00 0.00 A X-PLOR>ATOM 349 H61 ADE 11 -14.046 -0.327 4.333 1.00 0.00 A X-PLOR>ATOM 350 H62 ADE 11 -15.858 -0.169 -2.164 1.00 0.00 A X-PLOR>ATOM 351 C5 ADE 11 -15.103 0.162 0.911 1.00 0.00 A X-PLOR>ATOM 352 N7 ADE 11 -13.071 -1.665 1.795 1.00 0.00 A X-PLOR>ATOM 353 C8 ADE 11 -12.333 -1.009 2.130 1.00 0.00 A X-PLOR>ATOM 354 H8 ADE 11 -12.008 -0.377 2.016 1.00 0.00 A X-PLOR>ATOM 355 C2' ADE 11 -13.601 1.571 3.165 1.00 0.00 A X-PLOR>ATOM 356 H2' ADE 11 -12.133 1.401 5.688 1.00 0.00 A X-PLOR>ATOM 357 O2' ADE 11 -14.728 1.760 1.468 1.00 0.00 A X-PLOR>ATOM 358 HO2' ADE 11 -14.452 2.185 2.970 1.00 0.00 A X-PLOR>ATOM 359 C3' ADE 11 -12.780 -0.126 4.451 1.00 0.00 A X-PLOR>ATOM 360 H3' ADE 11 -13.971 0.020 3.151 1.00 0.00 A X-PLOR>ATOM 361 O3' ADE 11 -13.150 1.535 0.930 1.00 0.00 A X-PLOR>ATOM 362 P URI 12 -13.026 2.683 3.773 1.00 0.00 A X-PLOR>ATOM 363 O1P URI 12 -14.334 3.601 3.533 1.00 0.00 A X-PLOR>ATOM 364 O2P URI 12 -14.033 2.928 1.094 1.00 0.00 A X-PLOR>ATOM 365 O5' URI 12 -12.836 3.746 1.133 1.00 0.00 A X-PLOR>ATOM 366 C5' URI 12 -11.230 4.516 3.978 1.00 0.00 A X-PLOR>ATOM 367 H5' URI 12 -11.329 3.871 4.456 1.00 0.00 A X-PLOR>ATOM 368 H5'' URI 12 -11.846 4.890 3.948 1.00 0.00 A X-PLOR>ATOM 369 C4' URI 12 -10.584 4.729 4.985 1.00 0.00 A X-PLOR>ATOM 370 H4' URI 12 -11.832 5.290 -0.483 1.00 0.00 A X-PLOR>ATOM 371 O4' URI 12 -10.985 4.740 2.385 1.00 0.00 A X-PLOR>ATOM 372 C1' URI 12 -11.845 4.824 3.240 1.00 0.00 A X-PLOR>ATOM 373 H1' URI 12 -10.085 4.660 4.105 1.00 0.00 A X-PLOR>ATOM 374 N1 URI 12 -12.624 4.690 1.543 1.00 0.00 A X-PLOR>ATOM 375 C6 URI 12 -11.393 3.400 1.816 1.00 0.00 A X-PLOR>ATOM 376 H6 URI 12 -11.856 3.240 2.630 1.00 0.00 A X-PLOR>ATOM 377 C2 URI 12 -12.105 4.571 5.158 1.00 0.00 A X-PLOR>ATOM 378 O2 URI 12 -13.335 4.984 -0.497 1.00 0.00 A X-PLOR>ATOM 379 N3 URI 12 -12.910 4.612 3.517 1.00 0.00 A X-PLOR>ATOM 380 H3 URI 12 -14.006 5.373 1.949 1.00 0.00 A X-PLOR>ATOM 381 C4 URI 12 -12.402 3.750 5.737 1.00 0.00 A X-PLOR>ATOM 382 O4 URI 12 -13.699 5.055 2.189 1.00 0.00 A X-PLOR>ATOM 383 C5 URI 12 -13.246 4.789 1.040 1.00 0.00 A X-PLOR>ATOM 384 H5 URI 12 -13.092 4.003 -0.866 1.00 0.00 A X-PLOR>ATOM 385 C2' URI 12 -10.439 5.215 3.888 1.00 0.00 A X-PLOR>ATOM 386 H2' URI 12 -11.808 4.612 1.181 1.00 0.00 A X-PLOR>ATOM 387 O2' URI 12 -11.091 5.197 -0.339 1.00 0.00 A X-PLOR>ATOM 388 HO2' URI 12 -12.423 5.946 -1.007 1.00 0.00 A X-PLOR>ATOM 389 C3' URI 12 -10.975 5.250 0.884 1.00 0.00 A X-PLOR>ATOM 390 H3' URI 12 -10.233 4.587 0.751 1.00 0.00 A X-PLOR>ATOM 391 O3' URI 12 -9.706 5.013 3.719 1.00 0.00 A X-PLOR>ATOM 392 P ADE 13 -10.010 6.183 2.615 1.00 0.00 A X-PLOR>ATOM 393 O1P ADE 13 -9.227 7.348 4.317 1.00 0.00 A X-PLOR>ATOM 394 O2P ADE 13 -8.906 6.931 3.922 1.00 0.00 A X-PLOR>ATOM 395 O5' ADE 13 -8.784 6.907 1.666 1.00 0.00 A X-PLOR>ATOM 396 C5' ADE 13 -8.758 7.453 0.905 1.00 0.00 A X-PLOR>ATOM 397 H5' ADE 13 -8.573 6.735 -0.137 1.00 0.00 A X-PLOR>ATOM 398 H5'' ADE 13 -6.973 8.066 1.823 1.00 0.00 A X-PLOR>ATOM 399 C4' ADE 13 -7.828 5.425 2.899 1.00 0.00 A X-PLOR>ATOM 400 H4' ADE 13 -8.325 5.548 3.359 1.00 0.00 A X-PLOR>ATOM 401 O4' ADE 13 -8.829 6.050 -0.636 1.00 0.00 A X-PLOR>ATOM 402 C1' ADE 13 -8.181 7.053 0.005 1.00 0.00 A X-PLOR>ATOM 403 H1' ADE 13 -7.471 6.112 0.773 1.00 0.00 A X-PLOR>ATOM 404 N9 ADE 13 -9.310 6.898 0.956 1.00 0.00 A X-PLOR>ATOM 405 C4 ADE 13 -8.464 7.116 -1.193 1.00 0.00 A X-PLOR>ATOM 406 N3 ADE 13 -6.088 6.337 4.100 1.00 0.00 A X-PLOR>ATOM 407 C2 ADE 13 -6.390 6.726 3.306 1.00 0.00 A X-PLOR>ATOM 408 H2 ADE 13 -7.264 7.067 -1.259 1.00 0.00 A X-PLOR>ATOM 409 N1 ADE 13 -6.710 7.891 2.607 1.00 0.00 A X-PLOR>ATOM 410 C6 ADE 13 -6.734 7.707 3.452 1.00 0.00 A X-PLOR>ATOM 411 N6 ADE 13 -7.855 7.843 3.385 1.00 0.00 A X-PLOR>ATOM 412 H61 ADE 13 -8.688 8.560 -1.275 1.00 0.00 A X-PLOR>ATOM 413 H62 ADE 13 -10.202 7.583 -2.393 1.00 0.00 A X-PLOR>ATOM 414 C5 ADE 13 -8.864 7.810 -1.038 1.00 0.00 A X-PLOR>ATOM 415 N7 ADE 13 -8.992 6.956 2.331 1.00 0.00 A X-PLOR>ATOM 416 C8 ADE 13 -9.263 6.356 0.954 1.00 0.00 A X-PLOR>ATOM 417 H8 ADE 13 -8.682 5.014 1.862 1.00 0.00 A X-PLOR>ATOM 418 C2' ADE 13 -5.896 6.558 2.224 1.00 0.00 A X-PLOR>ATOM 419 H2' ADE 13 -6.633 5.277 0.420 1.00 0.00 A X-PLOR>ATOM 420 O2' ADE 13 -7.555 7.172 -0.440 1.00 0.00 A X-PLOR>ATOM 421 HO2' ADE 13 -7.007 7.597 1.496 1.00 0.00 A X-PLOR>ATOM 422 C3' ADE 13 -6.098 5.761 3.075 1.00 0.00 A X-PLOR>ATOM 423 H3' ADE 13 -6.316 4.821 0.130 1.00 0.00 A X-PLOR>ATOM 424 O3' ADE 13 -7.574 5.754 -1.416 1.00 0.00 A X-PLOR>ATOM 425 P ADE 14 -6.427 8.061 -1.119 1.00 0.00 A X-PLOR>ATOM 426 O1P ADE 14 -7.511 8.183 1.892 1.00 0.00 A X-PLOR>ATOM 427 O2P ADE 14 -6.471 9.022 0.508 1.00 0.00 A X-PLOR>ATOM 428 O5' ADE 14 -5.797 6.046 -0.584 1.00 0.00 A X-PLOR>ATOM 429 C5' ADE 14 -5.727 7.601 -0.404 1.00 0.00 A X-PLOR>ATOM 430 H5' ADE 14 -4.297 8.435 0.824 1.00 0.00 A X-PLOR>ATOM 431 H5'' ADE 14 -5.049 8.108 -0.587 1.00 0.00 A X-PLOR>ATOM 432 C4' ADE 14 -4.210 7.726 -0.693 1.00 0.00 A X-PLOR>ATOM 433 H4' ADE 14 -3.683 7.381 0.004 1.00 0.00 A X-PLOR>ATOM 434 O4' ADE 14 -5.268 7.105 -0.734 1.00 0.00 A X-PLOR>ATOM 435 C1' ADE 14 -5.018 6.462 0.863 1.00 0.00 A X-PLOR>ATOM 436 H1' ADE 14 -4.744 5.739 -0.589 1.00 0.00 A X-PLOR>ATOM 437 N9 ADE 14 -5.135 7.139 0.456 1.00 0.00 A X-PLOR>ATOM 438 C4 ADE 14 -5.064 8.028 -1.928 1.00 0.00 A X-PLOR>ATOM 439 N3 ADE 14 -4.323 7.270 -3.367 1.00 0.00 A X-PLOR>ATOM 440 C2 ADE 14 -4.356 5.478 -4.424 1.00 0.00 A X-PLOR>ATOM 441 H2 ADE 14 -4.197 5.635 -3.535 1.00 0.00 A X-PLOR>ATOM 442 N1 ADE 14 -4.078 6.940 -3.578 1.00 0.00 A X-PLOR>ATOM 443 C6 ADE 14 -4.221 8.573 -2.971 1.00 0.00 A X-PLOR>ATOM 444 N6 ADE 14 -5.035 8.881 -0.622 1.00 0.00 A X-PLOR>ATOM 445 H61 ADE 14 -5.164 7.549 -4.089 1.00 0.00 A X-PLOR>ATOM 446 H62 ADE 14 -5.653 7.873 -4.995 1.00 0.00 A X-PLOR>ATOM 447 C5 ADE 14 -5.984 7.529 -3.338 1.00 0.00 A X-PLOR>ATOM 448 N7 ADE 14 -4.791 7.170 -1.475 1.00 0.00 A X-PLOR>ATOM 449 C8 ADE 14 -4.567 6.453 0.664 1.00 0.00 A X-PLOR>ATOM 450 H8 ADE 14 -4.518 5.653 0.237 1.00 0.00 A X-PLOR>ATOM 451 C2' ADE 14 -3.818 6.808 0.229 1.00 0.00 A X-PLOR>ATOM 452 H2' ADE 14 -4.375 7.119 -1.881 1.00 0.00 A X-PLOR>ATOM 453 O2' ADE 14 -4.178 7.649 -0.235 1.00 0.00 A X-PLOR>ATOM 454 HO2' ADE 14 -4.733 7.141 -0.040 1.00 0.00 A X-PLOR>ATOM 455 C3' ADE 14 -3.312 7.213 -1.249 1.00 0.00 A X-PLOR>ATOM 456 H3' ADE 14 -3.428 6.360 -1.818 1.00 0.00 A X-PLOR>ATOM 457 O3' ADE 14 -3.469 6.649 -0.114 1.00 0.00 A X-PLOR>ATOM 458 P CYT 15 -3.418 7.601 -4.121 1.00 0.00 A X-PLOR>ATOM 459 O1P CYT 15 -3.331 8.425 -2.221 1.00 0.00 A X-PLOR>ATOM 460 O2P CYT 15 -2.850 8.457 -4.211 1.00 0.00 A X-PLOR>ATOM 461 O5' CYT 15 -2.753 6.838 -2.545 1.00 0.00 A X-PLOR>ATOM 462 C5' CYT 15 -2.383 6.597 -3.276 1.00 0.00 A X-PLOR>ATOM 463 H5' CYT 15 -2.614 6.322 -4.030 1.00 0.00 A X-PLOR>ATOM 464 H5'' CYT 15 -1.946 6.323 -0.255 1.00 0.00 A X-PLOR>ATOM 465 C4' CYT 15 -1.859 5.410 -4.048 1.00 0.00 A X-PLOR>ATOM 466 H4' CYT 15 -2.814 5.587 -3.653 1.00 0.00 A X-PLOR>ATOM 467 O4' CYT 15 -2.380 5.153 -3.404 1.00 0.00 A X-PLOR>ATOM 468 C1' CYT 15 -2.785 4.275 -4.156 1.00 0.00 A X-PLOR>ATOM 469 H1' CYT 15 -2.230 3.955 -3.788 1.00 0.00 A X-PLOR>ATOM 470 N1 CYT 15 -2.962 4.198 -3.658 1.00 0.00 A X-PLOR>ATOM 471 C6 CYT 15 -2.564 4.336 -0.895 1.00 0.00 A X-PLOR>ATOM 472 H6 CYT 15 -2.793 4.200 -1.846 1.00 0.00 A X-PLOR>ATOM 473 C2 CYT 15 -2.395 4.074 -0.778 1.00 0.00 A X-PLOR>ATOM 474 O2 CYT 15 -2.975 2.093 -2.767 1.00 0.00 A X-PLOR>ATOM 475 N3 CYT 15 -2.375 3.275 -0.527 1.00 0.00 A X-PLOR>ATOM 476 C4 CYT 15 -2.043 3.488 0.197 1.00 0.00 A X-PLOR>ATOM 477 N4 CYT 15 -1.268 2.988 0.762 1.00 0.00 A X-PLOR>ATOM 478 H41 CYT 15 -1.721 3.275 0.234 1.00 0.00 A X-PLOR>ATOM 479 H42 CYT 15 -1.131 2.152 -1.258 1.00 0.00 A X-PLOR>ATOM 480 C5 CYT 15 -2.609 3.841 -0.036 1.00 0.00 A X-PLOR>ATOM 481 H5 CYT 15 -2.322 3.979 0.373 1.00 0.00 A X-PLOR>ATOM 482 C2' CYT 15 -2.137 4.274 -4.352 1.00 0.00 A X-PLOR>ATOM 483 H2' CYT 15 -0.959 3.731 -2.480 1.00 0.00 A X-PLOR>ATOM 484 O2' CYT 15 -2.109 4.222 -4.813 1.00 0.00 A X-PLOR>ATOM 485 HO2' CYT 15 -1.718 4.239 -4.498 1.00 0.00 A X-PLOR>ATOM 486 C3' CYT 15 -1.541 5.226 -2.949 1.00 0.00 A X-PLOR>ATOM 487 H3' CYT 15 -2.201 4.237 -3.496 1.00 0.00 A X-PLOR>ATOM 488 O3' CYT 15 -0.640 5.049 -3.995 1.00 0.00 A X-PLOR>ATOM 489 P CYT 16 -2.031 4.325 -6.163 1.00 0.00 A X-PLOR>ATOM 490 O1P CYT 16 -1.386 5.779 -5.965 1.00 0.00 A X-PLOR>ATOM 491 O2P CYT 16 -0.398 6.200 -5.832 1.00 0.00 A X-PLOR>ATOM 492 O5' CYT 16 -1.076 4.156 -5.570 1.00 0.00 A X-PLOR>ATOM 493 C5' CYT 16 -0.625 3.877 -6.737 1.00 0.00 A X-PLOR>ATOM 494 H5' CYT 16 -1.622 3.760 -5.656 1.00 0.00 A X-PLOR>ATOM 495 H5'' CYT 16 0.581 4.560 -5.453 1.00 0.00 A X-PLOR>ATOM 496 C4' CYT 16 0.066 3.092 -5.360 1.00 0.00 A X-PLOR>ATOM 497 H4' CYT 16 -1.307 2.751 -5.716 1.00 0.00 A X-PLOR>ATOM 498 O4' CYT 16 -0.556 1.519 -5.904 1.00 0.00 A X-PLOR>ATOM 499 C1' CYT 16 -0.694 1.844 -6.238 1.00 0.00 A X-PLOR>ATOM 500 H1' CYT 16 -1.019 0.855 -4.437 1.00 0.00 A X-PLOR>ATOM 501 N1 CYT 16 -0.974 1.569 -4.000 1.00 0.00 A X-PLOR>ATOM 502 C6 CYT 16 -0.788 2.763 -3.847 1.00 0.00 A X-PLOR>ATOM 503 H6 CYT 16 -0.665 2.896 -3.417 1.00 0.00 A X-PLOR>ATOM 504 C2 CYT 16 -1.200 0.681 -5.380 1.00 0.00 A X-PLOR>ATOM 505 O2 CYT 16 -0.912 -0.188 -3.499 1.00 0.00 A X-PLOR>ATOM 506 N3 CYT 16 -0.234 1.309 -1.963 1.00 0.00 A X-PLOR>ATOM 507 C4 CYT 16 0.511 2.830 -1.649 1.00 0.00 A X-PLOR>ATOM 508 N4 CYT 16 0.470 2.767 -0.109 1.00 0.00 A X-PLOR>ATOM 509 H41 CYT 16 0.185 2.488 -0.272 1.00 0.00 A X-PLOR>ATOM 510 H42 CYT 16 0.621 1.421 -0.432 1.00 0.00 A X-PLOR>ATOM 511 C5 CYT 16 -0.521 3.033 -2.026 1.00 0.00 A X-PLOR>ATOM 512 H5 CYT 16 -0.408 3.006 -1.339 1.00 0.00 A X-PLOR>ATOM 513 C2' CYT 16 -0.352 1.361 -6.354 1.00 0.00 A X-PLOR>ATOM 514 H2' CYT 16 0.331 1.591 -3.646 1.00 0.00 A X-PLOR>ATOM 515 O2' CYT 16 -0.003 1.837 -5.052 1.00 0.00 A X-PLOR>ATOM 516 HO2' CYT 16 1.330 1.763 -5.035 1.00 0.00 A X-PLOR>ATOM 517 C3' CYT 16 0.599 3.688 -4.820 1.00 0.00 A X-PLOR>ATOM 518 H3' CYT 16 -0.129 1.791 -4.758 1.00 0.00 A X-PLOR>ATOM 519 O3' CYT 16 0.870 2.882 -5.530 1.00 0.00 A X-PLOR>ATOM 520 P CYT 17 0.675 1.476 -8.082 1.00 0.00 A X-PLOR>ATOM 521 O1P CYT 17 0.729 3.178 -8.200 1.00 0.00 A X-PLOR>ATOM 522 O2P CYT 17 1.655 4.122 -7.384 1.00 0.00 A X-PLOR>ATOM 523 O5' CYT 17 2.403 2.716 -6.945 1.00 0.00 A X-PLOR>ATOM 524 C5' CYT 17 1.005 1.296 -7.437 1.00 0.00 A X-PLOR>ATOM 525 H5' CYT 17 0.958 1.854 -6.324 1.00 0.00 A X-PLOR>ATOM 526 H5'' CYT 17 2.085 2.282 -6.367 1.00 0.00 A X-PLOR>ATOM 527 C4' CYT 17 1.654 0.558 -5.961 1.00 0.00 A X-PLOR>ATOM 528 H4' CYT 17 1.916 1.333 -5.601 1.00 0.00 A X-PLOR>ATOM 529 O4' CYT 17 1.458 -0.489 -5.368 1.00 0.00 A X-PLOR>ATOM 530 C1' CYT 17 1.344 0.369 -4.503 1.00 0.00 A X-PLOR>ATOM 531 H1' CYT 17 1.444 -0.414 -3.503 1.00 0.00 A X-PLOR>ATOM 532 N1 CYT 17 1.320 -0.539 -4.489 1.00 0.00 A X-PLOR>ATOM 533 C6 CYT 17 1.567 2.242 -2.565 1.00 0.00 A X-PLOR>ATOM 534 H6 CYT 17 1.164 1.794 -3.219 1.00 0.00 A X-PLOR>ATOM 535 C2 CYT 17 1.863 0.525 -3.059 1.00 0.00 A X-PLOR>ATOM 536 O2 CYT 17 1.777 -0.950 -3.222 1.00 0.00 A X-PLOR>ATOM 537 N3 CYT 17 2.524 2.573 -0.479 1.00 0.00 A X-PLOR>ATOM 538 C4 CYT 17 2.573 2.827 -1.732 1.00 0.00 A X-PLOR>ATOM 539 N4 CYT 17 1.896 2.131 -0.485 1.00 0.00 A X-PLOR>ATOM 540 H41 CYT 17 0.801 1.459 -0.686 1.00 0.00 A X-PLOR>ATOM 541 H42 CYT 17 2.459 1.112 -0.305 1.00 0.00 A X-PLOR>ATOM 542 C5 CYT 17 1.750 2.682 -2.015 1.00 0.00 A X-PLOR>ATOM 543 H5 CYT 17 0.993 1.998 -2.188 1.00 0.00 A X-PLOR>ATOM 544 C2' CYT 17 1.833 -0.898 -5.227 1.00 0.00 A X-PLOR>ATOM 545 H2' CYT 17 2.083 -1.398 -3.990 1.00 0.00 A X-PLOR>ATOM 546 O2' CYT 17 2.476 -2.038 -5.020 1.00 0.00 A X-PLOR>ATOM 547 HO2' CYT 17 2.971 -0.713 -4.641 1.00 0.00 A X-PLOR>ATOM 548 C3' CYT 17 2.207 0.082 -5.355 1.00 0.00 A X-PLOR>ATOM 549 H3' CYT 17 2.761 1.152 -4.481 1.00 0.00 A X-PLOR>ATOM 550 O3' CYT 17 2.723 0.903 -6.560 1.00 0.00 A X-PLOR>ATOM 551 P URI 18 2.795 -0.850 -7.432 1.00 0.00 A X-PLOR>ATOM 552 O1P URI 18 3.657 0.003 -7.756 1.00 0.00 A X-PLOR>ATOM 553 O2P URI 18 3.652 -0.300 -7.965 1.00 0.00 A X-PLOR>ATOM 554 O5' URI 18 4.441 -0.694 -7.155 1.00 0.00 A X-PLOR>ATOM 555 C5' URI 18 3.148 -2.564 -6.507 1.00 0.00 A X-PLOR>ATOM 556 H5' URI 18 3.016 -0.923 -5.513 1.00 0.00 A X-PLOR>ATOM 557 H5'' URI 18 3.592 -0.526 -6.656 1.00 0.00 A X-PLOR>ATOM 558 C4' URI 18 4.394 -1.513 -6.398 1.00 0.00 A X-PLOR>ATOM 559 H4' URI 18 4.697 -1.141 -6.111 1.00 0.00 A X-PLOR>ATOM 560 O4' URI 18 4.377 -2.170 -4.248 1.00 0.00 A X-PLOR>ATOM 561 C1' URI 18 3.837 -2.252 -4.640 1.00 0.00 A X-PLOR>ATOM 562 H1' URI 18 4.141 -1.524 -3.468 1.00 0.00 A X-PLOR>ATOM 563 N1 URI 18 4.483 0.293 -3.849 1.00 0.00 A X-PLOR>ATOM 564 C6 URI 18 3.790 0.409 -3.960 1.00 0.00 A X-PLOR>ATOM 565 H6 URI 18 4.200 0.280 -3.438 1.00 0.00 A X-PLOR>ATOM 566 C2 URI 18 4.721 1.324 -3.442 1.00 0.00 A X-PLOR>ATOM 567 O2 URI 18 5.015 -0.803 -4.055 1.00 0.00 A X-PLOR>ATOM 568 N3 URI 18 4.768 -0.269 -1.128 1.00 0.00 A X-PLOR>ATOM 569 H3 URI 18 4.003 -0.150 -1.214 1.00 0.00 A X-PLOR>ATOM 570 C4 URI 18 4.332 1.035 -2.467 1.00 0.00 A X-PLOR>ATOM 571 O4 URI 18 4.308 2.301 -0.844 1.00 0.00 A X-PLOR>ATOM 572 C5 URI 18 3.510 1.892 -3.214 1.00 0.00 A X-PLOR>ATOM 573 H5 URI 18 3.089 1.265 -2.013 1.00 0.00 A X-PLOR>ATOM 574 C2' URI 18 4.850 -2.357 -5.129 1.00 0.00 A X-PLOR>ATOM 575 H2' URI 18 5.069 -1.096 -4.441 1.00 0.00 A X-PLOR>ATOM 576 O2' URI 18 5.643 -3.583 -3.906 1.00 0.00 A X-PLOR>ATOM 577 HO2' URI 18 5.389 -3.271 -4.762 1.00 0.00 A X-PLOR>ATOM 578 C3' URI 18 5.113 -0.191 -5.732 1.00 0.00 A X-PLOR>ATOM 579 H3' URI 18 4.604 -0.163 -4.660 1.00 0.00 A X-PLOR>ATOM 580 O3' URI 18 5.158 -0.661 -5.933 1.00 0.00 A X-PLOR>ATOM 581 P GUA 19 5.953 -2.024 -7.096 1.00 0.00 A X-PLOR>ATOM 582 O1P GUA 19 7.299 -0.650 -7.107 1.00 0.00 A X-PLOR>ATOM 583 O2P GUA 19 6.858 -3.015 -7.086 1.00 0.00 A X-PLOR>ATOM 584 O5' GUA 19 7.085 -0.299 -5.740 1.00 0.00 A X-PLOR>ATOM 585 C5' GUA 19 6.700 -3.040 -5.067 1.00 0.00 A X-PLOR>ATOM 586 H5' GUA 19 6.405 -2.148 -4.999 1.00 0.00 A X-PLOR>ATOM 587 H5'' GUA 19 6.981 -2.112 -5.955 1.00 0.00 A X-PLOR>ATOM 588 C4' GUA 19 7.816 -2.620 -4.026 1.00 0.00 A X-PLOR>ATOM 589 H4' GUA 19 7.160 -3.645 -4.391 1.00 0.00 A X-PLOR>ATOM 590 O4' GUA 19 7.239 -2.963 -4.043 1.00 0.00 A X-PLOR>ATOM 591 C1' GUA 19 8.755 -1.357 -3.394 1.00 0.00 A X-PLOR>ATOM 592 H1' GUA 19 7.491 -3.188 -1.975 1.00 0.00 A X-PLOR>ATOM 593 N9 GUA 19 7.073 -1.330 -2.641 1.00 0.00 A X-PLOR>ATOM 594 C4 GUA 19 7.961 -2.355 -2.491 1.00 0.00 A X-PLOR>ATOM 595 N3 GUA 19 8.618 0.037 -2.169 1.00 0.00 A X-PLOR>ATOM 596 C2 GUA 19 7.311 -2.218 0.039 1.00 0.00 A X-PLOR>ATOM 597 N2 GUA 19 7.659 -2.337 0.607 1.00 0.00 A X-PLOR>ATOM 598 H21 GUA 19 8.413 -2.282 0.497 1.00 0.00 A X-PLOR>ATOM 599 H22 GUA 19 7.240 0.116 0.904 1.00 0.00 A X-PLOR>ATOM 600 N1 GUA 19 7.414 0.557 -0.372 1.00 0.00 A X-PLOR>ATOM 601 H1 GUA 19 6.469 1.031 0.520 1.00 0.00 A X-PLOR>ATOM 602 C6 GUA 19 7.715 1.012 -0.704 1.00 0.00 A X-PLOR>ATOM 603 O6 GUA 19 7.324 1.895 -0.708 1.00 0.00 A X-PLOR>ATOM 604 C5 GUA 19 8.239 1.546 -2.363 1.00 0.00 A X-PLOR>ATOM 605 N7 GUA 19 7.197 0.331 -2.797 1.00 0.00 A X-PLOR>ATOM 606 C8 GUA 19 7.347 -1.387 -3.769 1.00 0.00 A X-PLOR>ATOM 607 H8 GUA 19 5.963 -1.017 -2.985 1.00 0.00 A X-PLOR>ATOM 608 C2' GUA 19 8.628 -1.695 -3.990 1.00 0.00 A X-PLOR>ATOM 609 H2' GUA 19 8.054 -3.070 -2.866 1.00 0.00 A X-PLOR>ATOM 610 O2' GUA 19 9.141 -2.525 -2.692 1.00 0.00 A X-PLOR>ATOM 611 HO2' GUA 19 8.590 -2.268 -2.948 1.00 0.00 A X-PLOR>ATOM 612 C3' GUA 19 8.361 -1.056 -4.189 1.00 0.00 A X-PLOR>ATOM 613 H3' GUA 19 8.047 -0.711 -3.649 1.00 0.00 A X-PLOR>ATOM 614 O3' GUA 19 8.972 -1.610 -4.802 1.00 0.00 A X-PLOR>ATOM 615 P CYT 20 9.397 -2.282 -5.830 1.00 0.00 A X-PLOR>ATOM 616 O1P CYT 20 10.000 -2.140 -6.225 1.00 0.00 A X-PLOR>ATOM 617 O2P CYT 20 9.482 -3.242 -5.721 1.00 0.00 A X-PLOR>ATOM 618 O5' CYT 20 10.676 -3.190 -3.436 1.00 0.00 A X-PLOR>ATOM 619 C5' CYT 20 10.789 -2.262 -4.569 1.00 0.00 A X-PLOR>ATOM 620 H5' CYT 20 9.164 -2.901 -2.672 1.00 0.00 A X-PLOR>ATOM 621 H5'' CYT 20 10.493 -1.293 -5.051 1.00 0.00 A X-PLOR>ATOM 622 C4' CYT 20 10.531 -3.805 -0.555 1.00 0.00 A X-PLOR>ATOM 623 H4' CYT 20 10.652 0.206 -3.373 1.00 0.00 A X-PLOR>ATOM 624 O4' CYT 20 10.320 -1.528 -0.519 1.00 0.00 A X-PLOR>ATOM 625 C1' CYT 20 10.403 -1.769 -1.673 1.00 0.00 A X-PLOR>ATOM 626 H1' CYT 20 9.206 -3.452 -0.380 1.00 0.00 A X-PLOR>ATOM 627 N1 CYT 20 9.456 -1.327 -0.729 1.00 0.00 A X-PLOR>ATOM 628 C6 CYT 20 9.513 0.939 -2.980 1.00 0.00 A X-PLOR>ATOM 629 H6 CYT 20 9.203 -0.633 -2.406 1.00 0.00 A X-PLOR>ATOM 630 C2 CYT 20 10.862 1.627 -1.021 1.00 0.00 A X-PLOR>ATOM 631 O2 CYT 20 9.392 -0.843 0.614 1.00 0.00 A X-PLOR>ATOM 632 N3 CYT 20 9.955 1.867 -1.173 1.00 0.00 A X-PLOR>ATOM 633 C4 CYT 20 8.665 1.225 -0.687 1.00 0.00 A X-PLOR>ATOM 634 N4 CYT 20 8.985 2.487 0.149 1.00 0.00 A X-PLOR>ATOM 635 H41 CYT 20 8.159 2.364 -0.408 1.00 0.00 A X-PLOR>ATOM 636 H42 CYT 20 6.736 2.330 1.097 1.00 0.00 A X-PLOR>ATOM 637 C5 CYT 20 9.557 0.603 -2.726 1.00 0.00 A X-PLOR>ATOM 638 H5 CYT 20 8.966 -0.028 -2.254 1.00 0.00 A X-PLOR>ATOM 639 C2' CYT 20 11.191 -2.844 -1.447 1.00 0.00 A X-PLOR>ATOM 640 H2' CYT 20 10.591 -1.674 -0.385 1.00 0.00 A X-PLOR>ATOM 641 O2' CYT 20 11.696 -1.488 -2.553 1.00 0.00 A X-PLOR>ATOM 642 HO2' CYT 20 11.139 -2.263 -1.277 1.00 0.00 A X-PLOR>ATOM 643 C3' CYT 20 11.618 -2.249 -2.297 1.00 0.00 A X-PLOR>ATOM 644 H3' CYT 20 10.971 -0.382 -2.563 1.00 0.00 A X-PLOR>ATOM 645 O3' CYT 20 11.435 -3.424 -2.262 1.00 0.00 A X-PLOR>ATOM 646 P CYT 21 12.710 -2.313 -3.604 1.00 0.00 A X-PLOR>ATOM 647 O1P CYT 21 13.593 -3.190 -3.069 1.00 0.00 A X-PLOR>ATOM 648 O2P CYT 21 12.999 -0.708 -3.907 1.00 0.00 A X-PLOR>ATOM 649 O5' CYT 21 12.824 -2.243 -2.980 1.00 0.00 A X-PLOR>ATOM 650 C5' CYT 21 13.251 2.051 -2.050 1.00 0.00 A X-PLOR>ATOM 651 H5' CYT 21 11.841 -2.096 -1.743 1.00 0.00 A X-PLOR>ATOM 652 H5'' CYT 21 13.381 -2.547 -1.041 1.00 0.00 A X-PLOR>ATOM 653 C4' CYT 21 13.498 0.457 -1.191 1.00 0.00 A X-PLOR>ATOM 654 H4' CYT 21 13.100 -1.089 0.154 1.00 0.00 A X-PLOR>ATOM 655 O4' CYT 21 13.182 -0.362 0.416 1.00 0.00 A X-PLOR>ATOM 656 C1' CYT 21 13.078 0.193 0.336 1.00 0.00 A X-PLOR>ATOM 657 H1' CYT 21 11.459 -1.097 1.785 1.00 0.00 A X-PLOR>ATOM 658 N1 CYT 21 12.938 1.599 -1.016 1.00 0.00 A X-PLOR>ATOM 659 C6 CYT 21 11.512 2.651 -1.396 1.00 0.00 A X-PLOR>ATOM 660 H6 CYT 21 11.922 -0.751 -0.413 1.00 0.00 A X-PLOR>ATOM 661 C2 CYT 21 12.645 2.719 -0.185 1.00 0.00 A X-PLOR>ATOM 662 O2 CYT 21 12.171 3.564 -0.101 1.00 0.00 A X-PLOR>ATOM 663 N3 CYT 21 11.487 1.304 0.662 1.00 0.00 A X-PLOR>ATOM 664 C4 CYT 21 10.478 3.730 -1.074 1.00 0.00 A X-PLOR>ATOM 665 N4 CYT 21 10.926 2.786 -0.845 1.00 0.00 A X-PLOR>ATOM 666 H41 CYT 21 9.646 1.288 -0.700 1.00 0.00 A X-PLOR>ATOM 667 H42 CYT 21 9.908 2.352 0.208 1.00 0.00 A X-PLOR>ATOM 668 C5 CYT 21 11.839 2.181 -1.546 1.00 0.00 A X-PLOR>ATOM 669 H5 CYT 21 10.633 0.336 -1.123 1.00 0.00 A X-PLOR>ATOM 670 C2' CYT 21 12.599 0.576 0.070 1.00 0.00 A X-PLOR>ATOM 671 H2' CYT 21 12.811 0.571 -1.396 1.00 0.00 A X-PLOR>ATOM 672 O2' CYT 21 13.877 -0.852 0.439 1.00 0.00 A X-PLOR>ATOM 673 HO2' CYT 21 13.105 -0.335 1.050 1.00 0.00 A X-PLOR>ATOM 674 H3' CYT 21 12.680 0.188 -2.405 1.00 0.00 A X-PLOR>ATOM 675 C3' CYT 21 13.490 0.701 -0.538 1.00 0.00 A X-PLOR>ATOM 676 O3' CYT 21 13.606 2.361 -2.460 1.00 0.00 A X-PLOR>ATOM 677 H3T CYT 21 13.885 1.467 -2.326 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 =6076.516 grad(E)=215.071 E(BOND)=2017.618 E(ANGL)=2704.915 | | E(DIHE)=0.000 E(IMPR)=743.580 E(VDW )=42.885 E(CDIH)=88.195 | | E(NOE )=429.025 E(PLAN)=50.298 | ------------------------------------------------------------------------------- X-PLOR>evaluate ($e_minus=$ener) EVALUATE: symbol $E_MINUS set to 6076.52 (real) X-PLOR>coordinates copy end COOR: selected main coordinates copied to comp X-PLOR>vector do (x=store7) (all) SELRPN: 677 atoms have been selected out of 677 X-PLOR>vector do (y=store8) (all) SELRPN: 677 atoms have been selected out of 677 X-PLOR>vector do (z=store9) (all) SELRPN: 677 atoms have been selected out of 677 X-PLOR>energy end NBONDS: found 25698 intra-atom interactions --------------- cycle= 2 -------------------------------------------------- | Etotal =23846.348 grad(E)=287.542 E(BOND)=3893.413 E(ANGL)=6841.334 | | E(DIHE)=0.000 E(IMPR)=1596.681 E(VDW )=326.235 E(CDIH)=868.221 | | E(NOE )=9948.415 E(PLAN)=372.049 | ------------------------------------------------------------------------------- X-PLOR>evaluate ($e_plus=$ener) EVALUATE: symbol $E_PLUS set to 23846.3 (real) X-PLOR>if ($e_plus > $e_minus) then NEXTCD: condition evaluated as true X-PLOR> evaluate ($hand=-1) EVALUATE: symbol $HAND set to -1.00000 (real) X-PLOR> coordinates swap end COOR: selected coordinates swaped (main<->comp) X-PLOR>else X-PLOR> evaluate ($hand=1) X-PLOR> vector do (vx=store4) (all) X-PLOR> vector do (vy=store5) (all) X-PLOR> vector do (vz=store6) (all) X-PLOR>end if X-PLOR> X-PLOR>! Increase VDW interaction and cool. X-PLOR> X-PLOR>restraints dihedral scale=800 end X-PLOR> X-PLOR>evaluate ($bath=$init_t) EVALUATE: symbol $BATH set to 3000.00 (real) X-PLOR>evaluate ($ncycle=($init_t-$final_t)/$tempstep) EVALUATE: symbol $NCYCLE set to 54.0000 (real) X-PLOR>evaluate ($nstep=int($cool_steps/$ncycle)) EVALUATE: symbol $NSTEP set to 138.000 (real) X-PLOR> X-PLOR>evaluate ($ini_rad=0.9) EVALUATE: symbol $INI_RAD set to 0.900000 (real) X-PLOR>evaluate ($fin_rad=0.75) EVALUATE: symbol $FIN_RAD set to 0.750000 (real) X-PLOR>evaluate ($radius=$ini_rad) EVALUATE: symbol $RADIUS set to 0.900000 (real) X-PLOR>evaluate ($radfact=($fin_rad/$ini_rad)^(1/$ncycle)) EVALUATE: symbol $RADFACT set to 0.996629 (real) X-PLOR>evaluate ($ini_con=0.003) EVALUATE: symbol $INI_CON set to 0.300000E-02 (real) X-PLOR>evaluate ($fin_con=4.0) EVALUATE: symbol $FIN_CON set to 4.00000 (real) X-PLOR>evaluate ($k_vdw=$ini_con) EVALUATE: symbol $K_VDW set to 0.300000E-02 (real) X-PLOR>evaluate ($k_vdwfact=($fin_con/$ini_con)^(1/$ncycle)) EVALUATE: symbol $K_VDWFACT set to 1.14253 (real) X-PLOR> X-PLOR>evaluate ($i_cool=0) EVALUATE: symbol $I_COOL set to 0.000000E+00 (real) X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 1.00000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2950.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.896966 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.342760E-02 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 0.00000 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] : 0.00000 -0.00001 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 10145 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=15534.708 E(kin)=6013.944 temperature=2980.162 | | Etotal =9520.764 grad(E)=249.533 E(BOND)=2017.618 E(ANGL)=2704.915 | | E(DIHE)=0.000 E(IMPR)=743.580 E(VDW )=47.534 E(CDIH)=3527.795 | | E(NOE )=429.025 E(PLAN)=50.298 | ------------------------------------------------------------------------------- NBONDS: found 10076 intra-atom interactions NBONDS: found 10093 intra-atom interactions NBONDS: found 10108 intra-atom interactions NBONDS: found 10110 intra-atom interactions NBONDS: found 10137 intra-atom interactions NBONDS: found 10146 intra-atom interactions NBONDS: found 10141 intra-atom interactions NBONDS: found 10126 intra-atom interactions NBONDS: found 10128 intra-atom interactions NBONDS: found 10100 intra-atom interactions NBONDS: found 10019 intra-atom interactions NBONDS: found 9954 intra-atom interactions NBONDS: found 9961 intra-atom interactions NBONDS: found 9954 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=12551.808 E(kin)=6275.284 temperature=3109.667 | | Etotal =6276.524 grad(E)=201.658 E(BOND)=1823.475 E(ANGL)=2774.802 | | E(DIHE)=0.000 E(IMPR)=770.108 E(VDW )=51.752 E(CDIH)=129.496 | | E(NOE )=708.495 E(PLAN)=18.396 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 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 $CRITICAL set to 1.05412 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 2.00000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2900.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.893943 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.391615E-02 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 0.00000 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] : 0.00000 -0.00001 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 10005 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=12557.478 E(kin)=6275.284 temperature=3109.667 | | Etotal =6282.194 grad(E)=201.659 E(BOND)=1823.475 E(ANGL)=2774.802 | | E(DIHE)=0.000 E(IMPR)=770.108 E(VDW )=57.423 E(CDIH)=129.496 | | E(NOE )=708.495 E(PLAN)=18.396 | ------------------------------------------------------------------------------- NBONDS: found 10042 intra-atom interactions NBONDS: found 10073 intra-atom interactions NBONDS: found 10038 intra-atom interactions NBONDS: found 10095 intra-atom interactions NBONDS: found 10083 intra-atom interactions NBONDS: found 10087 intra-atom interactions NBONDS: found 10078 intra-atom interactions NBONDS: found 10016 intra-atom interactions NBONDS: found 10043 intra-atom interactions NBONDS: found 10029 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=11953.308 E(kin)=5815.398 temperature=2881.774 | | Etotal =6137.910 grad(E)=208.079 E(BOND)=1922.858 E(ANGL)=2586.736 | | E(DIHE)=0.000 E(IMPR)=727.128 E(VDW )=58.602 E(CDIH)=93.872 | | E(NOE )=716.372 E(PLAN)=32.342 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 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 $CRITICAL set to 0.993715 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 3.00000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2850.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.890930 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.447434E-02 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 0.00000 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] : 0.00000 -0.00001 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 10003 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=11959.751 E(kin)=5815.398 temperature=2881.774 | | Etotal =6144.353 grad(E)=208.079 E(BOND)=1922.858 E(ANGL)=2586.736 | | E(DIHE)=0.000 E(IMPR)=727.128 E(VDW )=65.045 E(CDIH)=93.872 | | E(NOE )=716.372 E(PLAN)=32.342 | ------------------------------------------------------------------------------- NBONDS: found 10022 intra-atom interactions NBONDS: found 10072 intra-atom interactions NBONDS: found 10082 intra-atom interactions NBONDS: found 10112 intra-atom interactions NBONDS: found 10097 intra-atom interactions NBONDS: found 10031 intra-atom interactions NBONDS: found 9979 intra-atom interactions NBONDS: found 9958 intra-atom interactions NBONDS: found 9993 intra-atom interactions NBONDS: found 9987 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=11698.746 E(kin)=5696.937 temperature=2823.072 | | Etotal =6001.809 grad(E)=201.700 E(BOND)=1679.277 E(ANGL)=2932.652 | | E(DIHE)=0.000 E(IMPR)=653.885 E(VDW )=63.011 E(CDIH)=87.666 | | E(NOE )=558.947 E(PLAN)=26.372 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 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 $CRITICAL set to 0.990551 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 4.00000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2800.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.887927 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.511209E-02 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 0.00000 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] : 0.00000 -0.00001 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 9967 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=11705.644 E(kin)=5696.937 temperature=2823.072 | | Etotal =6008.707 grad(E)=201.701 E(BOND)=1679.277 E(ANGL)=2932.652 | | E(DIHE)=0.000 E(IMPR)=653.885 E(VDW )=69.909 E(CDIH)=87.666 | | E(NOE )=558.947 E(PLAN)=26.372 | ------------------------------------------------------------------------------- NBONDS: found 9929 intra-atom interactions NBONDS: found 9882 intra-atom interactions NBONDS: found 9783 intra-atom interactions NBONDS: found 9728 intra-atom interactions NBONDS: found 9672 intra-atom interactions NBONDS: found 9622 intra-atom interactions NBONDS: found 9613 intra-atom interactions NBONDS: found 9634 intra-atom interactions NBONDS: found 9632 intra-atom interactions NBONDS: found 9665 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=11447.238 E(kin)=5691.049 temperature=2820.154 | | Etotal =5756.189 grad(E)=202.230 E(BOND)=1763.870 E(ANGL)=2479.575 | | E(DIHE)=0.000 E(IMPR)=648.754 E(VDW )=59.136 E(CDIH)=145.877 | | E(NOE )=627.355 E(PLAN)=31.622 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 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 $CRITICAL set to 1.00720 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 5.00000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2750.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.884934 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.584073E-02 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 0.00000 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] : 0.00000 -0.00001 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 9662 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=11453.636 E(kin)=5691.049 temperature=2820.154 | | Etotal =5762.587 grad(E)=202.231 E(BOND)=1763.870 E(ANGL)=2479.575 | | E(DIHE)=0.000 E(IMPR)=648.754 E(VDW )=65.533 E(CDIH)=145.877 | | E(NOE )=627.355 E(PLAN)=31.622 | ------------------------------------------------------------------------------- NBONDS: found 9620 intra-atom interactions NBONDS: found 9544 intra-atom interactions NBONDS: found 9543 intra-atom interactions NBONDS: found 9594 intra-atom interactions NBONDS: found 9601 intra-atom interactions NBONDS: found 9617 intra-atom interactions NBONDS: found 9613 intra-atom interactions NBONDS: found 9600 intra-atom interactions NBONDS: found 9577 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=11257.688 E(kin)=5450.918 temperature=2701.159 | | Etotal =5806.770 grad(E)=190.137 E(BOND)=1818.895 E(ANGL)=2645.204 | | E(DIHE)=0.000 E(IMPR)=621.490 E(VDW )=65.645 E(CDIH)=156.878 | | E(NOE )=470.453 E(PLAN)=28.205 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 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 $CRITICAL set to 0.982240 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 6.00000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2700.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.881951 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.667324E-02 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 0.00000 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] : 0.00000 -0.00001 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 9540 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=11264.814 E(kin)=5450.918 temperature=2701.159 | | Etotal =5813.895 grad(E)=190.137 E(BOND)=1818.895 E(ANGL)=2645.204 | | E(DIHE)=0.000 E(IMPR)=621.490 E(VDW )=72.771 E(CDIH)=156.878 | | E(NOE )=470.453 E(PLAN)=28.205 | ------------------------------------------------------------------------------- NBONDS: found 9468 intra-atom interactions NBONDS: found 9444 intra-atom interactions NBONDS: found 9341 intra-atom interactions NBONDS: found 9309 intra-atom interactions NBONDS: found 9278 intra-atom interactions NBONDS: found 9278 intra-atom interactions NBONDS: found 9276 intra-atom interactions NBONDS: found 9238 intra-atom interactions NBONDS: found 9213 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=10842.434 E(kin)=5381.205 temperature=2666.613 | | Etotal =5461.228 grad(E)=197.781 E(BOND)=1823.085 E(ANGL)=2204.714 | | E(DIHE)=0.000 E(IMPR)=708.965 E(VDW )=74.487 E(CDIH)=129.319 | | E(NOE )=495.531 E(PLAN)=25.126 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 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 $CRITICAL set to 0.987635 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 7.00000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2650.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.878979 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.762440E-02 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 0.00000 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] : 0.00000 -0.00001 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 9210 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=10850.589 E(kin)=5381.205 temperature=2666.613 | | Etotal =5469.384 grad(E)=197.782 E(BOND)=1823.085 E(ANGL)=2204.714 | | E(DIHE)=0.000 E(IMPR)=708.965 E(VDW )=82.643 E(CDIH)=129.319 | | E(NOE )=495.531 E(PLAN)=25.126 | ------------------------------------------------------------------------------- NBONDS: found 9228 intra-atom interactions NBONDS: found 9181 intra-atom interactions NBONDS: found 9146 intra-atom interactions NBONDS: found 9184 intra-atom interactions NBONDS: found 9159 intra-atom interactions NBONDS: found 9179 intra-atom interactions NBONDS: found 9169 intra-atom interactions NBONDS: found 9166 intra-atom interactions NBONDS: found 9210 intra-atom interactions NBONDS: found 9266 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=10636.102 E(kin)=5416.517 temperature=2684.112 | | Etotal =5219.585 grad(E)=186.874 E(BOND)=1631.664 E(ANGL)=2320.334 | | E(DIHE)=0.000 E(IMPR)=606.830 E(VDW )=78.989 E(CDIH)=44.601 | | E(NOE )=512.940 E(PLAN)=24.226 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 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 $CRITICAL set to 1.01287 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 8.00000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2600.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.876016 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.871114E-02 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 0.00000 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] : 0.00000 -0.00001 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 9257 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=10644.705 E(kin)=5416.517 temperature=2684.112 | | Etotal =5228.188 grad(E)=186.875 E(BOND)=1631.664 E(ANGL)=2320.334 | | E(DIHE)=0.000 E(IMPR)=606.830 E(VDW )=87.592 E(CDIH)=44.601 | | E(NOE )=512.940 E(PLAN)=24.226 | ------------------------------------------------------------------------------- NBONDS: found 9198 intra-atom interactions NBONDS: found 9168 intra-atom interactions NBONDS: found 9202 intra-atom interactions NBONDS: found 9225 intra-atom interactions NBONDS: found 9212 intra-atom interactions NBONDS: found 9197 intra-atom interactions NBONDS: found 9185 intra-atom interactions NBONDS: found 9258 intra-atom interactions NBONDS: found 9274 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=10304.666 E(kin)=5025.730 temperature=2490.460 | | Etotal =5278.936 grad(E)=189.254 E(BOND)=1713.038 E(ANGL)=2154.879 | | E(DIHE)=0.000 E(IMPR)=713.309 E(VDW )=91.894 E(CDIH)=48.509 | | E(NOE )=524.479 E(PLAN)=32.828 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 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 $CRITICAL set to 0.957869 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 9.00000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2550.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.873063 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.995278E-02 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 0.00000 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] : 0.00000 -0.00001 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 9261 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=10314.732 E(kin)=5025.730 temperature=2490.460 | | Etotal =5289.002 grad(E)=189.255 E(BOND)=1713.038 E(ANGL)=2154.879 | | E(DIHE)=0.000 E(IMPR)=713.309 E(VDW )=101.960 E(CDIH)=48.509 | | E(NOE )=524.479 E(PLAN)=32.828 | ------------------------------------------------------------------------------- NBONDS: found 9264 intra-atom interactions NBONDS: found 9301 intra-atom interactions NBONDS: found 9332 intra-atom interactions NBONDS: found 9288 intra-atom interactions NBONDS: found 9156 intra-atom interactions NBONDS: found 9069 intra-atom interactions NBONDS: found 9129 intra-atom interactions NBONDS: found 9132 intra-atom interactions NBONDS: found 9153 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=10147.270 E(kin)=5583.627 temperature=2766.922 | | Etotal =4563.643 grad(E)=178.478 E(BOND)=1620.623 E(ANGL)=1902.567 | | E(DIHE)=0.000 E(IMPR)=532.551 E(VDW )=96.559 E(CDIH)=19.044 | | E(NOE )=358.086 E(PLAN)=34.213 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 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 $CRITICAL set to 1.08507 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 10.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2500.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.870120 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.113714E-01 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 0.00000 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] : 0.00000 -0.00001 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 9174 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=10157.834 E(kin)=5583.627 temperature=2766.922 | | Etotal =4574.207 grad(E)=178.478 E(BOND)=1620.623 E(ANGL)=1902.567 | | E(DIHE)=0.000 E(IMPR)=532.551 E(VDW )=107.123 E(CDIH)=19.044 | | E(NOE )=358.086 E(PLAN)=34.213 | ------------------------------------------------------------------------------- NBONDS: found 9145 intra-atom interactions NBONDS: found 9139 intra-atom interactions NBONDS: found 9077 intra-atom interactions NBONDS: found 9039 intra-atom interactions NBONDS: found 8992 intra-atom interactions NBONDS: found 8977 intra-atom interactions NBONDS: found 8943 intra-atom interactions NBONDS: found 8884 intra-atom interactions NBONDS: found 8793 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=9812.898 E(kin)=5279.244 temperature=2616.087 | | Etotal =4533.654 grad(E)=179.246 E(BOND)=1379.885 E(ANGL)=2107.888 | | E(DIHE)=0.000 E(IMPR)=570.188 E(VDW )=83.409 E(CDIH)=19.349 | | E(NOE )=345.114 E(PLAN)=27.822 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 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 $CRITICAL set to 1.04643 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 11.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2450.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.867187 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.129922E-01 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 0.00000 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] : 0.00000 -0.00001 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 8802 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=9821.819 E(kin)=5279.244 temperature=2616.087 | | Etotal =4542.575 grad(E)=179.247 E(BOND)=1379.885 E(ANGL)=2107.888 | | E(DIHE)=0.000 E(IMPR)=570.188 E(VDW )=92.330 E(CDIH)=19.349 | | E(NOE )=345.114 E(PLAN)=27.822 | ------------------------------------------------------------------------------- NBONDS: found 8758 intra-atom interactions NBONDS: found 8738 intra-atom interactions NBONDS: found 8668 intra-atom interactions NBONDS: found 8663 intra-atom interactions NBONDS: found 8616 intra-atom interactions NBONDS: found 8583 intra-atom interactions NBONDS: found 8555 intra-atom interactions NBONDS: found 8525 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=9606.799 E(kin)=4887.787 temperature=2422.104 | | Etotal =4719.012 grad(E)=179.394 E(BOND)=1562.684 E(ANGL)=1984.841 | | E(DIHE)=0.000 E(IMPR)=596.822 E(VDW )=74.580 E(CDIH)=49.993 | | E(NOE )=415.375 E(PLAN)=34.717 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 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 $CRITICAL set to 0.988614 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 12.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2400.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.864265 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.148440E-01 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 0.00000 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] : 0.00000 -0.00001 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 8503 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=9614.666 E(kin)=4887.787 temperature=2422.104 | | Etotal =4726.878 grad(E)=179.394 E(BOND)=1562.684 E(ANGL)=1984.841 | | E(DIHE)=0.000 E(IMPR)=596.822 E(VDW )=82.446 E(CDIH)=49.993 | | E(NOE )=415.375 E(PLAN)=34.717 | ------------------------------------------------------------------------------- NBONDS: found 8506 intra-atom interactions NBONDS: found 8559 intra-atom interactions NBONDS: found 8597 intra-atom interactions NBONDS: found 8556 intra-atom interactions NBONDS: found 8623 intra-atom interactions NBONDS: found 8606 intra-atom interactions NBONDS: found 8583 intra-atom interactions NBONDS: found 8552 intra-atom interactions NBONDS: found 8599 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=9337.370 E(kin)=4918.848 temperature=2437.496 | | Etotal =4418.523 grad(E)=174.140 E(BOND)=1526.789 E(ANGL)=1879.616 | | E(DIHE)=0.000 E(IMPR)=551.145 E(VDW )=80.389 E(CDIH)=12.935 | | E(NOE )=341.178 E(PLAN)=26.471 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 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 $CRITICAL set to 1.01562 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 13.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2350.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.861351 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.169598E-01 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 0.00000 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] : 0.00000 -0.00001 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 8599 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=9345.818 E(kin)=4918.848 temperature=2437.496 | | Etotal =4426.971 grad(E)=174.142 E(BOND)=1526.789 E(ANGL)=1879.616 | | E(DIHE)=0.000 E(IMPR)=551.145 E(VDW )=88.837 E(CDIH)=12.935 | | E(NOE )=341.178 E(PLAN)=26.471 | ------------------------------------------------------------------------------- NBONDS: found 8593 intra-atom interactions NBONDS: found 8636 intra-atom interactions NBONDS: found 8560 intra-atom interactions NBONDS: found 8532 intra-atom interactions NBONDS: found 8509 intra-atom interactions NBONDS: found 8476 intra-atom interactions NBONDS: found 8460 intra-atom interactions NBONDS: found 8431 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=9115.930 E(kin)=4684.748 temperature=2321.490 | | Etotal =4431.181 grad(E)=172.354 E(BOND)=1421.340 E(ANGL)=1919.089 | | E(DIHE)=0.000 E(IMPR)=564.598 E(VDW )=94.883 E(CDIH)=30.816 | | E(NOE )=353.685 E(PLAN)=46.770 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 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 $CRITICAL set to 0.987868 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 14.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2300.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.858448 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.193772E-01 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 0.00000 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] : 0.00000 -0.00001 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 8408 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=9126.128 E(kin)=4684.748 temperature=2321.490 | | Etotal =4441.380 grad(E)=172.355 E(BOND)=1421.340 E(ANGL)=1919.089 | | E(DIHE)=0.000 E(IMPR)=564.598 E(VDW )=105.081 E(CDIH)=30.816 | | E(NOE )=353.685 E(PLAN)=46.770 | ------------------------------------------------------------------------------- NBONDS: found 8400 intra-atom interactions NBONDS: found 8368 intra-atom interactions NBONDS: found 8323 intra-atom interactions NBONDS: found 8372 intra-atom interactions NBONDS: found 8353 intra-atom interactions NBONDS: found 8263 intra-atom interactions NBONDS: found 8269 intra-atom interactions NBONDS: found 8301 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=9088.232 E(kin)=4485.742 temperature=2222.873 | | Etotal =4602.491 grad(E)=180.660 E(BOND)=1565.519 E(ANGL)=1920.204 | | E(DIHE)=0.000 E(IMPR)=537.604 E(VDW )=112.026 E(CDIH)=21.662 | | E(NOE )=406.724 E(PLAN)=38.752 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 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 $CRITICAL set to 0.966467 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 15.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2250.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.855555 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.221391E-01 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 0.00000 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] : 0.00000 -0.00001 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 8291 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=9100.395 E(kin)=4485.742 temperature=2222.873 | | Etotal =4614.653 grad(E)=180.661 E(BOND)=1565.519 E(ANGL)=1920.204 | | E(DIHE)=0.000 E(IMPR)=537.604 E(VDW )=124.189 E(CDIH)=21.662 | | E(NOE )=406.724 E(PLAN)=38.752 | ------------------------------------------------------------------------------- NBONDS: found 8258 intra-atom interactions NBONDS: found 8276 intra-atom interactions NBONDS: found 8311 intra-atom interactions NBONDS: found 8259 intra-atom interactions NBONDS: found 8240 intra-atom interactions NBONDS: found 8218 intra-atom interactions NBONDS: found 8123 intra-atom interactions NBONDS: found 8121 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=8960.210 E(kin)=4684.518 temperature=2321.375 | | Etotal =4275.693 grad(E)=167.663 E(BOND)=1347.427 E(ANGL)=2011.586 | | E(DIHE)=0.000 E(IMPR)=403.303 E(VDW )=111.505 E(CDIH)=5.892 | | E(NOE )=363.840 E(PLAN)=32.140 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 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 $CRITICAL set to 1.03172 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 16.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2200.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.852671 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.252947E-01 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 0.00000 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] : 0.00000 -0.00001 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 8107 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=8972.262 E(kin)=4684.518 temperature=2321.375 | | Etotal =4287.744 grad(E)=167.664 E(BOND)=1347.427 E(ANGL)=2011.586 | | E(DIHE)=0.000 E(IMPR)=403.303 E(VDW )=123.556 E(CDIH)=5.892 | | E(NOE )=363.840 E(PLAN)=32.140 | ------------------------------------------------------------------------------- NBONDS: found 8111 intra-atom interactions NBONDS: found 8097 intra-atom interactions NBONDS: found 8110 intra-atom interactions NBONDS: found 8126 intra-atom interactions NBONDS: found 8139 intra-atom interactions NBONDS: found 8090 intra-atom interactions NBONDS: found 8130 intra-atom interactions NBONDS: found 8156 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=8745.218 E(kin)=4488.090 temperature=2224.037 | | Etotal =4257.127 grad(E)=170.454 E(BOND)=1414.762 E(ANGL)=1757.512 | | E(DIHE)=0.000 E(IMPR)=600.419 E(VDW )=128.956 E(CDIH)=11.184 | | E(NOE )=301.238 E(PLAN)=43.057 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 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 $CRITICAL set to 1.01093 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 17.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2150.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.849797 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.289000E-01 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 0.00000 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] : 0.00000 -0.00001 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 8171 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=8759.108 E(kin)=4488.090 temperature=2224.037 | | Etotal =4271.018 grad(E)=170.455 E(BOND)=1414.762 E(ANGL)=1757.512 | | E(DIHE)=0.000 E(IMPR)=600.419 E(VDW )=142.846 E(CDIH)=11.184 | | E(NOE )=301.238 E(PLAN)=43.057 | ------------------------------------------------------------------------------- NBONDS: found 8179 intra-atom interactions NBONDS: found 8163 intra-atom interactions NBONDS: found 8168 intra-atom interactions NBONDS: found 8197 intra-atom interactions NBONDS: found 8215 intra-atom interactions NBONDS: found 8186 intra-atom interactions NBONDS: found 8230 intra-atom interactions NBONDS: found 8248 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=8565.743 E(kin)=4279.395 temperature=2120.620 | | Etotal =4286.348 grad(E)=168.362 E(BOND)=1311.193 E(ANGL)=1872.265 | | E(DIHE)=0.000 E(IMPR)=571.701 E(VDW )=135.139 E(CDIH)=11.758 | | E(NOE )=366.048 E(PLAN)=18.244 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 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 $CRITICAL set to 0.986335 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 18.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2100.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.846932 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.330193E-01 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 0.00000 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] : 0.00000 -0.00001 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 8257 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=8580.221 E(kin)=4279.395 temperature=2120.620 | | Etotal =4300.826 grad(E)=168.366 E(BOND)=1311.193 E(ANGL)=1872.265 | | E(DIHE)=0.000 E(IMPR)=571.701 E(VDW )=149.617 E(CDIH)=11.758 | | E(NOE )=366.048 E(PLAN)=18.244 | ------------------------------------------------------------------------------- NBONDS: found 8209 intra-atom interactions NBONDS: found 8183 intra-atom interactions NBONDS: found 8145 intra-atom interactions NBONDS: found 8134 intra-atom interactions NBONDS: found 8162 intra-atom interactions NBONDS: found 8206 intra-atom interactions NBONDS: found 8210 intra-atom interactions NBONDS: found 8204 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=8334.789 E(kin)=4217.463 temperature=2089.930 | | Etotal =4117.326 grad(E)=170.931 E(BOND)=1409.687 E(ANGL)=1707.466 | | E(DIHE)=0.000 E(IMPR)=496.116 E(VDW )=118.426 E(CDIH)=9.020 | | E(NOE )=346.394 E(PLAN)=30.216 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 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 $CRITICAL set to 0.995205 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 19.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2050.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.844078 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.377257E-01 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 0.00000 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] : 0.00000 -0.00001 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 8199 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=8347.222 E(kin)=4217.463 temperature=2089.930 | | Etotal =4129.759 grad(E)=170.933 E(BOND)=1409.687 E(ANGL)=1707.466 | | E(DIHE)=0.000 E(IMPR)=496.116 E(VDW )=130.859 E(CDIH)=9.020 | | E(NOE )=346.394 E(PLAN)=30.216 | ------------------------------------------------------------------------------- NBONDS: found 8150 intra-atom interactions NBONDS: found 8123 intra-atom interactions NBONDS: found 8153 intra-atom interactions NBONDS: found 8179 intra-atom interactions NBONDS: found 8168 intra-atom interactions NBONDS: found 8167 intra-atom interactions NBONDS: found 8191 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=8176.234 E(kin)=3996.949 temperature=1980.656 | | Etotal =4179.285 grad(E)=167.711 E(BOND)=1397.472 E(ANGL)=1747.508 | | E(DIHE)=0.000 E(IMPR)=563.427 E(VDW )=121.121 E(CDIH)=24.323 | | E(NOE )=286.400 E(PLAN)=39.033 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 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 $CRITICAL set to 0.966174 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 20.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2000.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.841233 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.431028E-01 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 0.00000 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] : 0.00000 -0.00001 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 8166 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=8188.912 E(kin)=3996.949 temperature=1980.656 | | Etotal =4191.963 grad(E)=167.712 E(BOND)=1397.472 E(ANGL)=1747.508 | | E(DIHE)=0.000 E(IMPR)=563.427 E(VDW )=133.799 E(CDIH)=24.323 | | E(NOE )=286.400 E(PLAN)=39.033 | ------------------------------------------------------------------------------- NBONDS: found 8128 intra-atom interactions NBONDS: found 8139 intra-atom interactions NBONDS: found 8170 intra-atom interactions NBONDS: found 8145 intra-atom interactions NBONDS: found 8140 intra-atom interactions NBONDS: found 8223 intra-atom interactions NBONDS: found 8254 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=8133.276 E(kin)=4062.488 temperature=2013.133 | | Etotal =4070.788 grad(E)=163.365 E(BOND)=1308.026 E(ANGL)=1817.885 | | E(DIHE)=0.000 E(IMPR)=477.785 E(VDW )=151.199 E(CDIH)=33.486 | | E(NOE )=255.183 E(PLAN)=27.224 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 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 $CRITICAL set to 1.00657 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 21.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1950.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.838397 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.492465E-01 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 0.00000 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] : 0.00000 -0.00001 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 8279 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=8149.323 E(kin)=4062.488 temperature=2013.133 | | Etotal =4086.835 grad(E)=163.368 E(BOND)=1308.026 E(ANGL)=1817.885 | | E(DIHE)=0.000 E(IMPR)=477.785 E(VDW )=167.246 E(CDIH)=33.486 | | E(NOE )=255.183 E(PLAN)=27.224 | ------------------------------------------------------------------------------- NBONDS: found 8273 intra-atom interactions NBONDS: found 8310 intra-atom interactions NBONDS: found 8307 intra-atom interactions NBONDS: found 8298 intra-atom interactions NBONDS: found 8314 intra-atom interactions NBONDS: found 8361 intra-atom interactions NBONDS: found 8337 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=7999.252 E(kin)=3980.614 temperature=1972.562 | | Etotal =4018.637 grad(E)=164.738 E(BOND)=1301.361 E(ANGL)=1709.256 | | E(DIHE)=0.000 E(IMPR)=462.460 E(VDW )=179.372 E(CDIH)=38.978 | | E(NOE )=295.248 E(PLAN)=31.962 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 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 $CRITICAL set to 1.01157 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 22.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1900.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.835571 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.562658E-01 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 0.00000 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] : 0.00000 -0.00001 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 8347 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=8018.539 E(kin)=3980.614 temperature=1972.562 | | Etotal =4037.925 grad(E)=164.741 E(BOND)=1301.361 E(ANGL)=1709.256 | | E(DIHE)=0.000 E(IMPR)=462.460 E(VDW )=198.660 E(CDIH)=38.978 | | E(NOE )=295.248 E(PLAN)=31.962 | ------------------------------------------------------------------------------- NBONDS: found 8338 intra-atom interactions NBONDS: found 8236 intra-atom interactions NBONDS: found 8216 intra-atom interactions NBONDS: found 8180 intra-atom interactions NBONDS: found 8138 intra-atom interactions NBONDS: found 8148 intra-atom interactions NBONDS: found 8225 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=7771.668 E(kin)=3797.112 temperature=1881.629 | | Etotal =3974.556 grad(E)=165.327 E(BOND)=1227.281 E(ANGL)=1758.208 | | E(DIHE)=0.000 E(IMPR)=502.109 E(VDW )=180.650 E(CDIH)=16.022 | | E(NOE )=252.598 E(PLAN)=37.688 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 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 $CRITICAL set to 0.990331 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 23.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1850.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.832755 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.642856E-01 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 0.00000 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] : 0.00000 -0.00001 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 8238 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=7791.124 E(kin)=3797.112 temperature=1881.629 | | Etotal =3994.012 grad(E)=165.330 E(BOND)=1227.281 E(ANGL)=1758.208 | | E(DIHE)=0.000 E(IMPR)=502.109 E(VDW )=200.106 E(CDIH)=16.022 | | E(NOE )=252.598 E(PLAN)=37.688 | ------------------------------------------------------------------------------- NBONDS: found 8208 intra-atom interactions NBONDS: found 8195 intra-atom interactions NBONDS: found 8177 intra-atom interactions NBONDS: found 8169 intra-atom interactions NBONDS: found 8151 intra-atom interactions NBONDS: found 8135 intra-atom interactions NBONDS: found 8070 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=7528.015 E(kin)=3748.358 temperature=1857.469 | | Etotal =3779.656 grad(E)=158.428 E(BOND)=1162.114 E(ANGL)=1729.358 | | E(DIHE)=0.000 E(IMPR)=422.292 E(VDW )=165.525 E(CDIH)=4.997 | | E(NOE )=271.367 E(PLAN)=24.002 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 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 $CRITICAL set to 1.00404 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 24.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1800.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.829948 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.734485E-01 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 0.00000 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] : 0.00000 -0.00001 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 8053 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=7545.476 E(kin)=3748.358 temperature=1857.469 | | Etotal =3797.118 grad(E)=158.427 E(BOND)=1162.114 E(ANGL)=1729.358 | | E(DIHE)=0.000 E(IMPR)=422.292 E(VDW )=182.987 E(CDIH)=4.997 | | E(NOE )=271.367 E(PLAN)=24.002 | ------------------------------------------------------------------------------- NBONDS: found 8062 intra-atom interactions NBONDS: found 8026 intra-atom interactions NBONDS: found 7996 intra-atom interactions NBONDS: found 8013 intra-atom interactions NBONDS: found 8004 intra-atom interactions NBONDS: found 8010 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=7286.982 E(kin)=3690.969 temperature=1829.030 | | Etotal =3596.013 grad(E)=157.644 E(BOND)=1219.796 E(ANGL)=1479.989 | | E(DIHE)=0.000 E(IMPR)=431.309 E(VDW )=179.632 E(CDIH)=12.631 | | E(NOE )=247.376 E(PLAN)=25.280 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 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 $CRITICAL set to 1.01613 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 25.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1750.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.827150 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.839174E-01 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 0.00000 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] : 0.00000 -0.00001 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 7994 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=7305.744 E(kin)=3690.969 temperature=1829.030 | | Etotal =3614.774 grad(E)=157.643 E(BOND)=1219.796 E(ANGL)=1479.989 | | E(DIHE)=0.000 E(IMPR)=431.309 E(VDW )=198.393 E(CDIH)=12.631 | | E(NOE )=247.376 E(PLAN)=25.280 | ------------------------------------------------------------------------------- NBONDS: found 8051 intra-atom interactions NBONDS: found 8083 intra-atom interactions NBONDS: found 8042 intra-atom interactions NBONDS: found 7974 intra-atom interactions NBONDS: found 7987 intra-atom interactions NBONDS: found 7958 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=7076.747 E(kin)=3532.141 temperature=1750.324 | | Etotal =3544.606 grad(E)=155.480 E(BOND)=1177.759 E(ANGL)=1463.483 | | E(DIHE)=0.000 E(IMPR)=422.747 E(VDW )=184.122 E(CDIH)=9.894 | | E(NOE )=254.474 E(PLAN)=32.128 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 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 $CRITICAL set to 1.00019 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 26.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1700.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.824362 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.958785E-01 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 0.00000 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] : 0.00000 -0.00001 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 7944 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=7096.006 E(kin)=3532.141 temperature=1750.324 | | Etotal =3563.866 grad(E)=155.481 E(BOND)=1177.759 E(ANGL)=1463.483 | | E(DIHE)=0.000 E(IMPR)=422.747 E(VDW )=203.382 E(CDIH)=9.894 | | E(NOE )=254.474 E(PLAN)=32.128 | ------------------------------------------------------------------------------- NBONDS: found 7829 intra-atom interactions NBONDS: found 7864 intra-atom interactions NBONDS: found 7825 intra-atom interactions NBONDS: found 7765 intra-atom interactions NBONDS: found 7769 intra-atom interactions NBONDS: found 7788 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=6806.591 E(kin)=3355.658 temperature=1662.870 | | Etotal =3450.933 grad(E)=155.517 E(BOND)=1048.501 E(ANGL)=1555.249 | | E(DIHE)=0.000 E(IMPR)=439.752 E(VDW )=152.593 E(CDIH)=5.100 | | E(NOE )=237.633 E(PLAN)=12.105 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 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 $CRITICAL set to 0.978159 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 27.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1650.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.821584 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.109545 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 0.00000 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] : 0.00000 -0.00001 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 7721 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=6822.280 E(kin)=3355.658 temperature=1662.870 | | Etotal =3466.621 grad(E)=155.523 E(BOND)=1048.501 E(ANGL)=1555.249 | | E(DIHE)=0.000 E(IMPR)=439.752 E(VDW )=168.282 E(CDIH)=5.100 | | E(NOE )=237.633 E(PLAN)=12.105 | ------------------------------------------------------------------------------- NBONDS: found 7662 intra-atom interactions NBONDS: found 7619 intra-atom interactions NBONDS: found 7579 intra-atom interactions NBONDS: found 7574 intra-atom interactions NBONDS: found 7541 intra-atom interactions NBONDS: found 7578 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=6646.250 E(kin)=3324.194 temperature=1647.278 | | Etotal =3322.056 grad(E)=153.166 E(BOND)=1023.436 E(ANGL)=1494.453 | | E(DIHE)=0.000 E(IMPR)=423.232 E(VDW )=110.510 E(CDIH)=17.099 | | E(NOE )=233.535 E(PLAN)=19.790 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 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 $CRITICAL set to 0.998350 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 28.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1600.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.818815 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.125158 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 0.00000 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] : 0.00000 -0.00001 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 7569 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=6656.900 E(kin)=3324.194 temperature=1647.278 | | Etotal =3332.706 grad(E)=153.164 E(BOND)=1023.436 E(ANGL)=1494.453 | | E(DIHE)=0.000 E(IMPR)=423.232 E(VDW )=121.161 E(CDIH)=17.099 | | E(NOE )=233.535 E(PLAN)=19.790 | ------------------------------------------------------------------------------- NBONDS: found 7511 intra-atom interactions NBONDS: found 7481 intra-atom interactions NBONDS: found 7457 intra-atom interactions NBONDS: found 7412 intra-atom interactions NBONDS: found 7386 intra-atom interactions NBONDS: found 7386 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=6446.905 E(kin)=3220.763 temperature=1596.023 | | Etotal =3226.142 grad(E)=150.844 E(BOND)=1039.209 E(ANGL)=1431.028 | | E(DIHE)=0.000 E(IMPR)=392.754 E(VDW )=84.016 E(CDIH)=11.326 | | E(NOE )=236.663 E(PLAN)=31.145 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 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 $CRITICAL set to 0.997515 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 29.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1550.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.816055 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.142998 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 0.00000 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] : 0.00000 -0.00001 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 7386 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=6454.476 E(kin)=3220.763 temperature=1596.023 | | Etotal =3233.713 grad(E)=150.847 E(BOND)=1039.209 E(ANGL)=1431.028 | | E(DIHE)=0.000 E(IMPR)=392.754 E(VDW )=91.587 E(CDIH)=11.326 | | E(NOE )=236.663 E(PLAN)=31.145 | ------------------------------------------------------------------------------- NBONDS: found 7401 intra-atom interactions NBONDS: found 7431 intra-atom interactions NBONDS: found 7418 intra-atom interactions NBONDS: found 7390 intra-atom interactions NBONDS: found 7390 intra-atom interactions NBONDS: found 7355 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=6193.653 E(kin)=3019.450 temperature=1496.264 | | Etotal =3174.203 grad(E)=149.878 E(BOND)=996.282 E(ANGL)=1472.141 | | E(DIHE)=0.000 E(IMPR)=376.320 E(VDW )=72.646 E(CDIH)=29.505 | | E(NOE )=206.293 E(PLAN)=21.016 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 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 $CRITICAL set to 0.965332 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 30.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1500.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.813304 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.163380 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 0.00000 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] : 0.00000 -0.00001 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 7365 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=6199.565 E(kin)=3019.450 temperature=1496.264 | | Etotal =3180.114 grad(E)=149.884 E(BOND)=996.282 E(ANGL)=1472.141 | | E(DIHE)=0.000 E(IMPR)=376.320 E(VDW )=78.558 E(CDIH)=29.505 | | E(NOE )=206.293 E(PLAN)=21.016 | ------------------------------------------------------------------------------- NBONDS: found 7371 intra-atom interactions NBONDS: found 7412 intra-atom interactions NBONDS: found 7429 intra-atom interactions NBONDS: found 7388 intra-atom interactions NBONDS: found 7383 intra-atom interactions NBONDS: found 7410 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=5962.625 E(kin)=3110.252 temperature=1541.261 | | Etotal =2852.373 grad(E)=141.150 E(BOND)=980.833 E(ANGL)=1252.979 | | E(DIHE)=0.000 E(IMPR)=332.853 E(VDW )=98.104 E(CDIH)=10.373 | | E(NOE )=159.182 E(PLAN)=18.050 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 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 $CRITICAL set to 1.02751 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 31.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1450.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.810563 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.186667 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 0.00000 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] : 0.00000 -0.00001 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 7406 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=5971.087 E(kin)=3110.252 temperature=1541.261 | | Etotal =2860.835 grad(E)=141.158 E(BOND)=980.833 E(ANGL)=1252.979 | | E(DIHE)=0.000 E(IMPR)=332.853 E(VDW )=106.566 E(CDIH)=10.373 | | E(NOE )=159.182 E(PLAN)=18.050 | ------------------------------------------------------------------------------- NBONDS: found 7469 intra-atom interactions NBONDS: found 7509 intra-atom interactions NBONDS: found 7493 intra-atom interactions NBONDS: found 7454 intra-atom interactions NBONDS: found 7507 intra-atom interactions NBONDS: found 7513 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=5957.566 E(kin)=2928.414 temperature=1451.152 | | Etotal =3029.152 grad(E)=144.979 E(BOND)=1006.525 E(ANGL)=1249.120 | | E(DIHE)=0.000 E(IMPR)=369.200 E(VDW )=132.916 E(CDIH)=8.585 | | E(NOE )=236.535 E(PLAN)=26.271 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 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 $CRITICAL set to 1.00079 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 32.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1400.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.807831 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.213273 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 0.00000 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] : 0.00000 -0.00001 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 7530 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=5969.708 E(kin)=2928.414 temperature=1451.152 | | Etotal =3041.294 grad(E)=144.985 E(BOND)=1006.525 E(ANGL)=1249.120 | | E(DIHE)=0.000 E(IMPR)=369.200 E(VDW )=145.058 E(CDIH)=8.585 | | E(NOE )=236.535 E(PLAN)=26.271 | ------------------------------------------------------------------------------- NBONDS: found 7560 intra-atom interactions NBONDS: found 7486 intra-atom interactions NBONDS: found 7433 intra-atom interactions NBONDS: found 7471 intra-atom interactions NBONDS: found 7480 intra-atom interactions NBONDS: found 7452 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=5667.436 E(kin)=2919.057 temperature=1446.515 | | Etotal =2748.378 grad(E)=137.078 E(BOND)=950.842 E(ANGL)=1188.284 | | E(DIHE)=0.000 E(IMPR)=320.325 E(VDW )=100.495 E(CDIH)=9.003 | | E(NOE )=151.544 E(PLAN)=27.885 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 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 $CRITICAL set to 1.03323 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 33.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1350.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.805108 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.243672 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 0.00000 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] : 0.00000 -0.00001 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 7444 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=5675.762 E(kin)=2919.057 temperature=1446.515 | | Etotal =2756.705 grad(E)=137.086 E(BOND)=950.842 E(ANGL)=1188.284 | | E(DIHE)=0.000 E(IMPR)=320.325 E(VDW )=108.822 E(CDIH)=9.003 | | E(NOE )=151.544 E(PLAN)=27.885 | ------------------------------------------------------------------------------- NBONDS: found 7436 intra-atom interactions NBONDS: found 7401 intra-atom interactions NBONDS: found 7478 intra-atom interactions NBONDS: found 7435 intra-atom interactions NBONDS: found 7431 intra-atom interactions NBONDS: found 7432 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=5466.339 E(kin)=2802.094 temperature=1388.555 | | Etotal =2664.244 grad(E)=138.822 E(BOND)=880.914 E(ANGL)=1140.640 | | E(DIHE)=0.000 E(IMPR)=325.084 E(VDW )=84.733 E(CDIH)=10.807 | | E(NOE )=202.310 E(PLAN)=19.757 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 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 $CRITICAL set to 1.02856 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 34.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1300.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.802394 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.278404 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 0.00000 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] : 0.00000 -0.00001 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 7440 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=5472.791 E(kin)=2802.094 temperature=1388.555 | | Etotal =2670.697 grad(E)=138.827 E(BOND)=880.914 E(ANGL)=1140.640 | | E(DIHE)=0.000 E(IMPR)=325.084 E(VDW )=91.186 E(CDIH)=10.807 | | E(NOE )=202.310 E(PLAN)=19.757 | ------------------------------------------------------------------------------- NBONDS: found 7391 intra-atom interactions NBONDS: found 7401 intra-atom interactions NBONDS: found 7403 intra-atom interactions NBONDS: found 7407 intra-atom interactions NBONDS: found 7395 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=5298.189 E(kin)=2571.595 temperature=1274.333 | | Etotal =2726.594 grad(E)=137.957 E(BOND)=955.369 E(ANGL)=1186.276 | | E(DIHE)=0.000 E(IMPR)=291.772 E(VDW )=69.904 E(CDIH)=15.473 | | E(NOE )=185.474 E(PLAN)=22.326 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 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 $CRITICAL set to 0.980256 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 35.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1250.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.799689 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.318086 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 0.00000 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] : 0.00000 -0.00001 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 7385 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=5303.296 E(kin)=2571.595 temperature=1274.333 | | Etotal =2731.701 grad(E)=137.960 E(BOND)=955.369 E(ANGL)=1186.276 | | E(DIHE)=0.000 E(IMPR)=291.772 E(VDW )=75.011 E(CDIH)=15.473 | | E(NOE )=185.474 E(PLAN)=22.326 | ------------------------------------------------------------------------------- NBONDS: found 7373 intra-atom interactions NBONDS: found 7380 intra-atom interactions NBONDS: found 7413 intra-atom interactions NBONDS: found 7474 intra-atom interactions NBONDS: found 7429 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=5191.481 E(kin)=2499.361 temperature=1238.538 | | Etotal =2692.120 grad(E)=135.587 E(BOND)=901.513 E(ANGL)=1183.187 | | E(DIHE)=0.000 E(IMPR)=283.136 E(VDW )=123.844 E(CDIH)=16.712 | | E(NOE )=164.391 E(PLAN)=19.338 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 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 $CRITICAL set to 0.990831 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 36.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1200.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.796994 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.363424 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 0.00000 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] : 0.00000 -0.00001 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 7471 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=5202.163 E(kin)=2499.361 temperature=1238.538 | | Etotal =2702.802 grad(E)=135.595 E(BOND)=901.513 E(ANGL)=1183.187 | | E(DIHE)=0.000 E(IMPR)=283.136 E(VDW )=134.525 E(CDIH)=16.712 | | E(NOE )=164.391 E(PLAN)=19.338 | ------------------------------------------------------------------------------- NBONDS: found 7494 intra-atom interactions NBONDS: found 7480 intra-atom interactions NBONDS: found 7475 intra-atom interactions NBONDS: found 7491 intra-atom interactions NBONDS: found 7500 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=5032.907 E(kin)=2424.760 temperature=1201.570 | | Etotal =2608.147 grad(E)=135.327 E(BOND)=821.659 E(ANGL)=1160.010 | | E(DIHE)=0.000 E(IMPR)=315.747 E(VDW )=113.084 E(CDIH)=0.232 | | E(NOE )=177.887 E(PLAN)=19.528 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 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 $CRITICAL set to 1.00131 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 37.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1150.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.794308 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.415225 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 0.00000 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] : 0.00000 -0.00001 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 7516 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=5042.304 E(kin)=2424.760 temperature=1201.570 | | Etotal =2617.544 grad(E)=135.337 E(BOND)=821.659 E(ANGL)=1160.010 | | E(DIHE)=0.000 E(IMPR)=315.747 E(VDW )=122.481 E(CDIH)=0.232 | | E(NOE )=177.887 E(PLAN)=19.528 | ------------------------------------------------------------------------------- NBONDS: found 7505 intra-atom interactions NBONDS: found 7498 intra-atom interactions NBONDS: found 7506 intra-atom interactions NBONDS: found 7556 intra-atom interactions NBONDS: found 7577 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=4899.941 E(kin)=2228.811 temperature=1104.469 | | Etotal =2671.130 grad(E)=133.679 E(BOND)=841.045 E(ANGL)=1181.834 | | E(DIHE)=0.000 E(IMPR)=325.019 E(VDW )=122.357 E(CDIH)=15.408 | | E(NOE )=161.954 E(PLAN)=23.514 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 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 $CRITICAL set to 0.960408 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 38.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1100.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.791630 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.474408 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 0.00000 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] : 0.00000 -0.00001 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 7585 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=4909.570 E(kin)=2228.811 temperature=1104.469 | | Etotal =2680.760 grad(E)=133.681 E(BOND)=841.045 E(ANGL)=1181.834 | | E(DIHE)=0.000 E(IMPR)=325.019 E(VDW )=131.987 E(CDIH)=15.408 | | E(NOE )=161.954 E(PLAN)=23.514 | ------------------------------------------------------------------------------- NBONDS: found 7623 intra-atom interactions NBONDS: found 7604 intra-atom interactions NBONDS: found 7597 intra-atom interactions NBONDS: found 7583 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=4602.624 E(kin)=2190.052 temperature=1085.263 | | Etotal =2412.572 grad(E)=128.029 E(BOND)=757.607 E(ANGL)=1022.402 | | E(DIHE)=0.000 E(IMPR)=314.084 E(VDW )=109.318 E(CDIH)=12.809 | | E(NOE )=179.339 E(PLAN)=17.014 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 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 $CRITICAL set to 0.986603 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 39.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1050.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.788962 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.542028 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 0.00000 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] : 0.00000 -0.00001 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 7562 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=4611.411 E(kin)=2190.052 temperature=1085.263 | | Etotal =2421.359 grad(E)=128.030 E(BOND)=757.607 E(ANGL)=1022.402 | | E(DIHE)=0.000 E(IMPR)=314.084 E(VDW )=118.105 E(CDIH)=12.809 | | E(NOE )=179.339 E(PLAN)=17.014 | ------------------------------------------------------------------------------- NBONDS: found 7557 intra-atom interactions NBONDS: found 7558 intra-atom interactions NBONDS: found 7587 intra-atom interactions NBONDS: found 7525 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=4402.724 E(kin)=2155.798 temperature=1068.289 | | Etotal =2246.925 grad(E)=121.695 E(BOND)=672.999 E(ANGL)=995.305 | | E(DIHE)=0.000 E(IMPR)=268.560 E(VDW )=106.554 E(CDIH)=10.710 | | E(NOE )=172.731 E(PLAN)=20.067 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 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 $CRITICAL set to 1.01742 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 40.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1000.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.786303 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.619285 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 0.00000 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] : 0.00000 -0.00001 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 7539 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=4410.823 E(kin)=2155.798 temperature=1068.289 | | Etotal =2255.025 grad(E)=121.698 E(BOND)=672.999 E(ANGL)=995.305 | | E(DIHE)=0.000 E(IMPR)=268.560 E(VDW )=114.654 E(CDIH)=10.710 | | E(NOE )=172.731 E(PLAN)=20.067 | ------------------------------------------------------------------------------- NBONDS: found 7513 intra-atom interactions NBONDS: found 7506 intra-atom interactions NBONDS: found 7399 intra-atom interactions NBONDS: found 7395 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=4211.217 E(kin)=2015.610 temperature=998.819 | | Etotal =2195.607 grad(E)=119.678 E(BOND)=711.286 E(ANGL)=957.308 | | E(DIHE)=0.000 E(IMPR)=244.096 E(VDW )=118.983 E(CDIH)=6.958 | | E(NOE )=137.766 E(PLAN)=19.210 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 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 $CRITICAL set to 0.998819 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 41.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 950.000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.783652 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.707555 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 0.00000 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] : 0.00000 -0.00001 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 7393 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=4220.610 E(kin)=2015.610 temperature=998.819 | | Etotal =2205.000 grad(E)=119.686 E(BOND)=711.286 E(ANGL)=957.308 | | E(DIHE)=0.000 E(IMPR)=244.096 E(VDW )=128.376 E(CDIH)=6.958 | | E(NOE )=137.766 E(PLAN)=19.210 | ------------------------------------------------------------------------------- NBONDS: found 7377 intra-atom interactions NBONDS: found 7404 intra-atom interactions NBONDS: found 7405 intra-atom interactions NBONDS: found 7399 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=3987.582 E(kin)=1922.356 temperature=952.608 | | Etotal =2065.227 grad(E)=119.375 E(BOND)=639.971 E(ANGL)=906.301 | | E(DIHE)=0.000 E(IMPR)=256.964 E(VDW )=101.139 E(CDIH)=4.848 | | E(NOE )=143.943 E(PLAN)=12.061 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 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 $CRITICAL set to 1.00275 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 42.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 900.000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.781011 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.808405 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 0.00000 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] : 0.00000 -0.00001 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 7407 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=3994.879 E(kin)=1922.356 temperature=952.608 | | Etotal =2072.524 grad(E)=119.376 E(BOND)=639.971 E(ANGL)=906.301 | | E(DIHE)=0.000 E(IMPR)=256.964 E(VDW )=108.436 E(CDIH)=4.848 | | E(NOE )=143.943 E(PLAN)=12.061 | ------------------------------------------------------------------------------- NBONDS: found 7390 intra-atom interactions NBONDS: found 7409 intra-atom interactions NBONDS: found 7380 intra-atom interactions NBONDS: found 7391 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=3777.107 E(kin)=1781.130 temperature=882.625 | | Etotal =1995.977 grad(E)=115.175 E(BOND)=610.461 E(ANGL)=896.464 | | E(DIHE)=0.000 E(IMPR)=231.962 E(VDW )=101.287 E(CDIH)=1.000 | | E(NOE )=131.550 E(PLAN)=23.254 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 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 $CRITICAL set to 0.980694 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 43.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 850.000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.778378 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.923631 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 0.00000 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] : 0.00000 -0.00001 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 7401 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=3784.614 E(kin)=1781.130 temperature=882.625 | | Etotal =2003.483 grad(E)=115.185 E(BOND)=610.461 E(ANGL)=896.464 | | E(DIHE)=0.000 E(IMPR)=231.962 E(VDW )=108.793 E(CDIH)=1.000 | | E(NOE )=131.550 E(PLAN)=23.254 | ------------------------------------------------------------------------------- NBONDS: found 7376 intra-atom interactions NBONDS: found 7376 intra-atom interactions NBONDS: found 7372 intra-atom interactions NBONDS: found 7377 intra-atom interactions NBONDS: found 7427 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=3574.043 E(kin)=1757.335 temperature=870.833 | | Etotal =1816.709 grad(E)=107.159 E(BOND)=572.975 E(ANGL)=763.492 | | E(DIHE)=0.000 E(IMPR)=212.702 E(VDW )=123.405 E(CDIH)=5.403 | | E(NOE )=117.063 E(PLAN)=21.668 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 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 $CRITICAL set to 1.02451 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 44.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 800.000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.775755 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 1.05528 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 0.00000 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] : 0.00000 -0.00001 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 7423 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=3583.019 E(kin)=1757.335 temperature=870.833 | | Etotal =1825.685 grad(E)=107.160 E(BOND)=572.975 E(ANGL)=763.492 | | E(DIHE)=0.000 E(IMPR)=212.702 E(VDW )=132.381 E(CDIH)=5.403 | | E(NOE )=117.063 E(PLAN)=21.668 | ------------------------------------------------------------------------------- NBONDS: found 7411 intra-atom interactions NBONDS: found 7418 intra-atom interactions NBONDS: found 7396 intra-atom interactions NBONDS: found 7404 intra-atom interactions NBONDS: found 7385 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=3348.219 E(kin)=1672.437 temperature=828.763 | | Etotal =1675.781 grad(E)=104.669 E(BOND)=499.512 E(ANGL)=741.952 | | E(DIHE)=0.000 E(IMPR)=199.481 E(VDW )=105.634 E(CDIH)=5.644 | | E(NOE )=105.134 E(PLAN)=18.424 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 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 $CRITICAL set to 1.03595 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 45.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 750.000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.773140 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 1.20569 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 0.00000 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] : 0.00000 -0.00001 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 7388 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=3356.133 E(kin)=1672.437 temperature=828.763 | | Etotal =1683.695 grad(E)=104.678 E(BOND)=499.512 E(ANGL)=741.952 | | E(DIHE)=0.000 E(IMPR)=199.481 E(VDW )=113.548 E(CDIH)=5.644 | | E(NOE )=105.134 E(PLAN)=18.424 | ------------------------------------------------------------------------------- NBONDS: found 7438 intra-atom interactions NBONDS: found 7394 intra-atom interactions NBONDS: found 7434 intra-atom interactions NBONDS: found 7452 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=3187.957 E(kin)=1545.309 temperature=765.766 | | Etotal =1642.647 grad(E)=102.919 E(BOND)=483.447 E(ANGL)=738.044 | | E(DIHE)=0.000 E(IMPR)=174.491 E(VDW )=117.025 E(CDIH)=3.731 | | E(NOE )=108.266 E(PLAN)=17.643 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 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 $CRITICAL set to 1.02102 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 46.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 700.000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.770534 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 1.37755 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 0.00000 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] : 0.00000 -0.00001 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 7448 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=3196.776 E(kin)=1545.309 temperature=765.766 | | Etotal =1651.467 grad(E)=102.913 E(BOND)=483.447 E(ANGL)=738.044 | | E(DIHE)=0.000 E(IMPR)=174.491 E(VDW )=125.844 E(CDIH)=3.731 | | E(NOE )=108.266 E(PLAN)=17.643 | ------------------------------------------------------------------------------- NBONDS: found 7431 intra-atom interactions NBONDS: found 7425 intra-atom interactions NBONDS: found 7460 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=3033.742 E(kin)=1443.690 temperature=715.409 | | Etotal =1590.052 grad(E)=100.529 E(BOND)=479.183 E(ANGL)=652.648 | | E(DIHE)=0.000 E(IMPR)=197.663 E(VDW )=133.588 E(CDIH)=3.331 | | E(NOE )=103.132 E(PLAN)=20.508 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 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 $CRITICAL set to 1.02201 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 47.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 650.000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.767937 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 1.57389 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 0.00000 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] : 0.00000 -0.00001 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 7431 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=3044.039 E(kin)=1443.690 temperature=715.409 | | Etotal =1600.349 grad(E)=100.536 E(BOND)=479.183 E(ANGL)=652.648 | | E(DIHE)=0.000 E(IMPR)=197.663 E(VDW )=143.884 E(CDIH)=3.331 | | E(NOE )=103.132 E(PLAN)=20.508 | ------------------------------------------------------------------------------- NBONDS: found 7429 intra-atom interactions NBONDS: found 7437 intra-atom interactions NBONDS: found 7400 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=2828.995 E(kin)=1271.774 temperature=630.217 | | Etotal =1557.222 grad(E)=99.972 E(BOND)=459.728 E(ANGL)=670.596 | | E(DIHE)=0.000 E(IMPR)=184.927 E(VDW )=124.673 E(CDIH)=1.903 | | E(NOE )=100.315 E(PLAN)=15.080 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 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 $CRITICAL set to 0.969565 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 48.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 600.000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.765348 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 1.79823 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 0.00000 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] : 0.00000 -0.00001 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 7414 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=2838.357 E(kin)=1271.774 temperature=630.217 | | Etotal =1566.583 grad(E)=99.970 E(BOND)=459.728 E(ANGL)=670.596 | | E(DIHE)=0.000 E(IMPR)=184.927 E(VDW )=134.034 E(CDIH)=1.903 | | E(NOE )=100.315 E(PLAN)=15.080 | ------------------------------------------------------------------------------- NBONDS: found 7431 intra-atom interactions NBONDS: found 7439 intra-atom interactions NBONDS: found 7411 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=2601.020 E(kin)=1259.195 temperature=623.984 | | Etotal =1341.825 grad(E)=91.715 E(BOND)=399.347 E(ANGL)=568.231 | | E(DIHE)=0.000 E(IMPR)=149.245 E(VDW )=110.410 E(CDIH)=2.180 | | E(NOE )=92.264 E(PLAN)=20.148 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 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 $CRITICAL set to 1.03997 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 49.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 550.000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.762769 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 2.05454 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 0.00000 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] : 0.00000 -0.00001 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 7418 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=2609.191 E(kin)=1259.195 temperature=623.984 | | Etotal =1349.996 grad(E)=91.718 E(BOND)=399.347 E(ANGL)=568.231 | | E(DIHE)=0.000 E(IMPR)=149.245 E(VDW )=118.581 E(CDIH)=2.180 | | E(NOE )=92.264 E(PLAN)=20.148 | ------------------------------------------------------------------------------- NBONDS: found 7422 intra-atom interactions NBONDS: found 7400 intra-atom interactions NBONDS: found 7358 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=2421.453 E(kin)=1117.484 temperature=553.760 | | Etotal =1303.969 grad(E)=89.959 E(BOND)=360.165 E(ANGL)=567.818 | | E(DIHE)=0.000 E(IMPR)=155.806 E(VDW )=117.125 E(CDIH)=3.367 | | E(NOE )=85.552 E(PLAN)=14.136 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 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 $CRITICAL set to 1.00684 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 50.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 500.000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.760198 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 2.34738 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 0.00000 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] : 0.00000 -0.00001 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 7388 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=2430.033 E(kin)=1117.484 temperature=553.760 | | Etotal =1312.549 grad(E)=89.962 E(BOND)=360.165 E(ANGL)=567.818 | | E(DIHE)=0.000 E(IMPR)=155.806 E(VDW )=125.704 E(CDIH)=3.367 | | E(NOE )=85.552 E(PLAN)=14.136 | ------------------------------------------------------------------------------- NBONDS: found 7350 intra-atom interactions NBONDS: found 7358 intra-atom interactions NBONDS: found 7358 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=2248.146 E(kin)=1038.972 temperature=514.854 | | Etotal =1209.173 grad(E)=84.791 E(BOND)=338.812 E(ANGL)=522.586 | | E(DIHE)=0.000 E(IMPR)=133.802 E(VDW )=120.899 E(CDIH)=0.996 | | E(NOE )=75.925 E(PLAN)=16.154 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 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 $CRITICAL set to 1.02971 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 51.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 450.000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.757635 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 2.68196 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 0.00000 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] : 0.00000 -0.00001 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 7366 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=2257.415 E(kin)=1038.972 temperature=514.854 | | Etotal =1218.442 grad(E)=84.797 E(BOND)=338.812 E(ANGL)=522.586 | | E(DIHE)=0.000 E(IMPR)=133.802 E(VDW )=130.168 E(CDIH)=0.996 | | E(NOE )=75.925 E(PLAN)=16.154 | ------------------------------------------------------------------------------- NBONDS: found 7417 intra-atom interactions NBONDS: found 7396 intra-atom interactions NBONDS: found 7470 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=2033.523 E(kin)=940.238 temperature=465.927 | | Etotal =1093.285 grad(E)=77.513 E(BOND)=280.924 E(ANGL)=482.286 | | E(DIHE)=0.000 E(IMPR)=121.914 E(VDW )=139.016 E(CDIH)=0.025 | | E(NOE )=56.062 E(PLAN)=13.058 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 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 $CRITICAL set to 1.03539 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 52.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 400.000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.755082 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 3.06423 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 0.00000 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] : 0.00000 -0.00001 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 7442 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=2044.398 E(kin)=940.238 temperature=465.927 | | Etotal =1104.160 grad(E)=77.528 E(BOND)=280.924 E(ANGL)=482.286 | | E(DIHE)=0.000 E(IMPR)=121.914 E(VDW )=149.891 E(CDIH)=0.025 | | E(NOE )=56.062 E(PLAN)=13.058 | ------------------------------------------------------------------------------- NBONDS: found 7464 intra-atom interactions NBONDS: found 7441 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=1866.331 E(kin)=780.033 temperature=386.539 | | Etotal =1086.298 grad(E)=78.885 E(BOND)=320.496 E(ANGL)=440.285 | | E(DIHE)=0.000 E(IMPR)=120.010 E(VDW )=141.719 E(CDIH)=0.648 | | E(NOE )=48.103 E(PLAN)=15.038 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 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 $CRITICAL set to 0.966348 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 53.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 350.000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.752537 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 3.50099 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 0.00000 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] : 0.00000 -0.00001 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 7465 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1877.346 E(kin)=780.033 temperature=386.539 | | Etotal =1097.313 grad(E)=78.893 E(BOND)=320.496 E(ANGL)=440.285 | | E(DIHE)=0.000 E(IMPR)=120.010 E(VDW )=152.733 E(CDIH)=0.648 | | E(NOE )=48.103 E(PLAN)=15.038 | ------------------------------------------------------------------------------- NBONDS: found 7466 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=1671.810 E(kin)=730.596 temperature=362.041 | | Etotal =941.214 grad(E)=69.506 E(BOND)=240.935 E(ANGL)=411.223 | | E(DIHE)=0.000 E(IMPR)=98.492 E(VDW )=133.474 E(CDIH)=0.072 | | E(NOE )=43.418 E(PLAN)=13.599 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 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 $CRITICAL set to 1.03440 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 54.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 300.000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.750000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 4.00000 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 0.00000 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] : 0.00000 -0.00001 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 7442 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1682.283 E(kin)=730.596 temperature=362.041 | | Etotal =951.687 grad(E)=69.517 E(BOND)=240.935 E(ANGL)=411.223 | | E(DIHE)=0.000 E(IMPR)=98.492 E(VDW )=143.947 E(CDIH)=0.072 | | E(NOE )=43.418 E(PLAN)=13.599 | ------------------------------------------------------------------------------- NBONDS: found 7445 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=1474.925 E(kin)=614.524 temperature=304.522 | | Etotal =860.401 grad(E)=65.649 E(BOND)=206.879 E(ANGL)=357.213 | | E(DIHE)=0.000 E(IMPR)=93.598 E(VDW )=136.724 E(CDIH)=1.185 | | E(NOE )=50.177 E(PLAN)=14.624 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 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 $CRITICAL set to 1.01507 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> 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 =340.676 grad(E)=8.321 E(BOND)=14.272 E(ANGL)=119.984 | | E(DIHE)=0.000 E(IMPR)=21.406 E(VDW )=137.985 E(CDIH)=0.419 | | E(NOE )=34.048 E(PLAN)=12.563 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =303.166 grad(E)=3.287 E(BOND)=8.396 E(ANGL)=100.705 | | E(DIHE)=0.000 E(IMPR)=14.598 E(VDW )=134.976 E(CDIH)=0.347 | | E(NOE )=32.735 E(PLAN)=11.410 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0000 ----------------------- | Etotal =291.197 grad(E)=2.877 E(BOND)=6.975 E(ANGL)=95.061 | | E(DIHE)=0.000 E(IMPR)=14.089 E(VDW )=131.436 E(CDIH)=0.269 | | E(NOE )=32.648 E(PLAN)=10.720 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0001 ----------------------- | Etotal =284.039 grad(E)=1.908 E(BOND)=6.505 E(ANGL)=92.232 | | E(DIHE)=0.000 E(IMPR)=13.161 E(VDW )=130.600 E(CDIH)=0.329 | | E(NOE )=30.748 E(PLAN)=10.462 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0000 ----------------------- | Etotal =280.157 grad(E)=1.820 E(BOND)=6.296 E(ANGL)=90.701 | | E(DIHE)=0.000 E(IMPR)=12.775 E(VDW )=129.233 E(CDIH)=0.224 | | E(NOE )=30.598 E(PLAN)=10.331 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0001 ----------------------- | Etotal =277.458 grad(E)=1.202 E(BOND)=6.015 E(ANGL)=89.741 | | E(DIHE)=0.000 E(IMPR)=12.454 E(VDW )=128.178 E(CDIH)=0.194 | | E(NOE )=30.518 E(PLAN)=10.358 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0000 ----------------------- | Etotal =275.363 grad(E)=1.309 E(BOND)=5.988 E(ANGL)=89.022 | | E(DIHE)=0.000 E(IMPR)=11.979 E(VDW )=127.278 E(CDIH)=0.203 | | E(NOE )=30.597 E(PLAN)=10.296 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0001 ----------------------- | Etotal =273.653 grad(E)=1.022 E(BOND)=5.856 E(ANGL)=88.523 | | E(DIHE)=0.000 E(IMPR)=11.604 E(VDW )=126.500 E(CDIH)=0.219 | | E(NOE )=30.624 E(PLAN)=10.327 | ------------------------------------------------------------------------------- --------------- cycle= 225 ------ stepsize= 0.0000 ----------------------- | Etotal =272.377 grad(E)=1.123 E(BOND)=5.676 E(ANGL)=88.350 | | E(DIHE)=0.000 E(IMPR)=11.154 E(VDW )=126.229 E(CDIH)=0.186 | | E(NOE )=30.422 E(PLAN)=10.359 | ------------------------------------------------------------------------------- --------------- cycle= 250 ------ stepsize= 0.0001 ----------------------- | Etotal =271.227 grad(E)=0.788 E(BOND)=5.497 E(ANGL)=87.715 | | E(DIHE)=0.000 E(IMPR)=11.164 E(VDW )=125.765 E(CDIH)=0.176 | | E(NOE )=30.723 E(PLAN)=10.185 | ------------------------------------------------------------------------------- --------------- cycle= 275 ------ stepsize= 0.0000 ----------------------- | Etotal =270.231 grad(E)=1.027 E(BOND)=5.518 E(ANGL)=86.826 | | E(DIHE)=0.000 E(IMPR)=11.175 E(VDW )=126.142 E(CDIH)=0.205 | | E(NOE )=30.335 E(PLAN)=10.029 | ------------------------------------------------------------------------------- --------------- cycle= 300 ------ stepsize= 0.0001 ----------------------- | Etotal =269.296 grad(E)=1.189 E(BOND)=5.385 E(ANGL)=86.168 | | E(DIHE)=0.000 E(IMPR)=11.051 E(VDW )=126.214 E(CDIH)=0.231 | | E(NOE )=30.286 E(PLAN)=9.960 | ------------------------------------------------------------------------------- --------------- cycle= 325 ------ stepsize= 0.0000 ----------------------- | Etotal =268.484 grad(E)=0.988 E(BOND)=5.346 E(ANGL)=85.457 | | E(DIHE)=0.000 E(IMPR)=11.077 E(VDW )=126.050 E(CDIH)=0.238 | | E(NOE )=30.413 E(PLAN)=9.902 | ------------------------------------------------------------------------------- --------------- cycle= 350 ------ stepsize= 0.0001 ----------------------- | Etotal =267.612 grad(E)=1.116 E(BOND)=5.285 E(ANGL)=84.869 | | E(DIHE)=0.000 E(IMPR)=10.910 E(VDW )=126.014 E(CDIH)=0.207 | | E(NOE )=30.519 E(PLAN)=9.809 | ------------------------------------------------------------------------------- NBONDS: found 7435 intra-atom interactions --------------- cycle= 375 ------ stepsize= 0.0000 ----------------------- | Etotal =266.828 grad(E)=0.917 E(BOND)=5.279 E(ANGL)=84.473 | | E(DIHE)=0.000 E(IMPR)=10.803 E(VDW )=125.506 E(CDIH)=0.185 | | E(NOE )=30.844 E(PLAN)=9.738 | ------------------------------------------------------------------------------- --------------- cycle= 400 ------ stepsize= 0.0001 ----------------------- | Etotal =266.018 grad(E)=1.267 E(BOND)=5.338 E(ANGL)=84.327 | | E(DIHE)=0.000 E(IMPR)=10.612 E(VDW )=125.112 E(CDIH)=0.174 | | E(NOE )=30.823 E(PLAN)=9.633 | ------------------------------------------------------------------------------- --------------- cycle= 425 ------ stepsize= 0.0000 ----------------------- | Etotal =265.226 grad(E)=0.934 E(BOND)=5.236 E(ANGL)=84.033 | | E(DIHE)=0.000 E(IMPR)=10.533 E(VDW )=124.623 E(CDIH)=0.168 | | E(NOE )=31.106 E(PLAN)=9.526 | ------------------------------------------------------------------------------- --------------- cycle= 450 ------ stepsize= 0.0001 ----------------------- | Etotal =264.576 grad(E)=1.084 E(BOND)=5.159 E(ANGL)=83.549 | | E(DIHE)=0.000 E(IMPR)=10.552 E(VDW )=125.230 E(CDIH)=0.152 | | E(NOE )=30.445 E(PLAN)=9.491 | ------------------------------------------------------------------------------- --------------- cycle= 475 ------ stepsize= 0.0000 ----------------------- | Etotal =264.051 grad(E)=0.806 E(BOND)=5.120 E(ANGL)=83.172 | | E(DIHE)=0.000 E(IMPR)=10.423 E(VDW )=125.661 E(CDIH)=0.162 | | E(NOE )=30.002 E(PLAN)=9.513 | ------------------------------------------------------------------------------- --------------- cycle= 500 ------ stepsize= 0.0001 ----------------------- | Etotal =263.390 grad(E)=1.127 E(BOND)=5.093 E(ANGL)=82.924 | | E(DIHE)=0.000 E(IMPR)=10.481 E(VDW )=125.473 E(CDIH)=0.146 | | E(NOE )=29.914 E(PLAN)=9.359 | ------------------------------------------------------------------------------- --------------- cycle= 525 ------ stepsize= 0.0000 ----------------------- | Etotal =262.776 grad(E)=0.812 E(BOND)=5.130 E(ANGL)=82.730 | | E(DIHE)=0.000 E(IMPR)=10.467 E(VDW )=124.876 E(CDIH)=0.132 | | E(NOE )=30.218 E(PLAN)=9.223 | ------------------------------------------------------------------------------- --------------- cycle= 550 ------ stepsize= 0.0001 ----------------------- | Etotal =262.226 grad(E)=0.477 E(BOND)=5.065 E(ANGL)=82.650 | | E(DIHE)=0.000 E(IMPR)=10.376 E(VDW )=124.498 E(CDIH)=0.129 | | E(NOE )=30.289 E(PLAN)=9.218 | ------------------------------------------------------------------------------- NBONDS: found 7424 intra-atom interactions --------------- cycle= 575 ------ stepsize= 0.0000 ----------------------- | Etotal =261.772 grad(E)=0.701 E(BOND)=5.148 E(ANGL)=82.211 | | E(DIHE)=0.000 E(IMPR)=10.272 E(VDW )=124.635 E(CDIH)=0.127 | | E(NOE )=30.143 E(PLAN)=9.235 | ------------------------------------------------------------------------------- --------------- cycle= 600 ------ stepsize= 0.0001 ----------------------- | Etotal =261.344 grad(E)=0.393 E(BOND)=5.050 E(ANGL)=81.789 | | E(DIHE)=0.000 E(IMPR)=10.332 E(VDW )=124.689 E(CDIH)=0.127 | | E(NOE )=30.145 E(PLAN)=9.212 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR>! Analyze and write out the final structure. X-PLOR> X-PLOR>print threshold=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 0 RMS deviation= 0.002 X-PLOR>evaluate ($rms_bond=$result) EVALUATE: symbol $RMS_BOND set to 0.174162E-02 (real) X-PLOR>evaluate ($v_bond=$violations) EVALUATE: symbol $V_BOND set to 0.000000E+00 (real) X-PLOR>print threshold=5 angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 0 RMS deviation= 0.640 X-PLOR>evaluate ($rms_angl=$result) EVALUATE: symbol $RMS_ANGL set to 0.639569 (real) X-PLOR>evaluate ($v_angl=$violations) EVALUATE: symbol $V_ANGL set to 0.000000E+00 (real) X-PLOR>print threshold=15 dihedrals CODDIH: dihedral type-based parameters retrieved (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 15.000: 0 X-PLOR>evaluate ($rms_dihe=$result) EVALUATE: symbol $RMS_DIHE set to 0.000000E+00 (real) X-PLOR>evaluate ($v_dihe=$violations) EVALUATE: symbol $V_DIHE set to 0.000000E+00 (real) X-PLOR>print threshold=5 impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 0 RMS deviation= 0.304 X-PLOR>evaluate ($rms_impr=$result) EVALUATE: symbol $RMS_IMPR set to 0.304484 (real) X-PLOR>evaluate ($v_impr=$violations) EVALUATE: symbol $V_IMPR set to 0.000000E+00 (real) X-PLOR>print threshold=0.2 noe NOEPRI: RMS diff. = 0.018, #(violat.> 0.2)= 0 of 928 NOEs NOEPRI: RMS diff. class NIL = 0.018, #(viol.> 0.2)= 0 of 928 NOEs X-PLOR>evaluate ($rms_noe=$result) EVALUATE: symbol $RMS_NOE set to 0.180233E-01 (real) X-PLOR>evaluate ($v_noe=$violations) EVALUATE: symbol $V_NOE set to 0.000000E+00 (real) X-PLOR>print threshold=5 cdih Total number of dihedral angle restraints= 203 overall scale = 800.0000 Number of dihedral angle restraints= 203 Number of violations greater than 5.000: 0 RMS deviation= 0.051 X-PLOR>evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.506757E-01 (real) X-PLOR>evaluate ($v_cdih=$violations) EVALUATE: symbol $V_CDIH set to 0.000000E+00 (real) X-PLOR> X-PLOR>set echo=off message=off end Energy: bond 5.04972, angle 81.789, dihedral 0, improper 10.3322, NOE 30.145, c-dihedral 0.12704, planar 9.21155, VdW 124.689, total 261.344 RMSD: bond 1.741615E-03, angle 0.639569, dihedral 0, improper 0.304484, NOE 1.802327E-02, c-dihedral 5.067567E-02 Violations: bond 0, angle 0, dihedral 0, improper 0, NOE 0, c-dihedral 0 Handedness -1, enantiomer discrimination 23846.3:6076.52 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= 532.2772 s X-PLOR: entry time at 17:45:38 16-Aug-96 X-PLOR: exit time at 17:54:36 16-Aug-96