X-PLOR: V3.840 user: on: Alpha/OSF at: 16-Aug-96 20:38:49 Author: Axel T. Brunger Copyright: 1988-96 (Yale University), 1987 (Harvard University) X-PLOR>! dgsa.inp -- Clean up the output of dg.inp using simulated annealing X-PLOR>! Dave Schweisguth , 22 Jul 1996 X-PLOR>! Derived from nmr/dgsa.inp X-PLOR> X-PLOR>evaluate ($init_t=3000) ! Temperature for constant-temperature MD EVALUATE: symbol $INIT_T set to 3000.00 (real) X-PLOR>evaluate ($high_steps=6000) ! Number of steps at high temp EVALUATE: symbol $HIGH_STEPS set to 6000.00 (real) X-PLOR>evaluate ($high_timestep=0.002) ! Time of each MD step at high temp EVALUATE: symbol $HIGH_TIMESTEP set to 0.200000E-02 (real) X-PLOR>evaluate ($final_t=300) ! Final temperature EVALUATE: symbol $FINAL_T set to 300.000 (real) X-PLOR>evaluate ($cool_steps=7500) ! Number of steps for cooling EVALUATE: symbol $COOL_STEPS set to 7500.00 (real) X-PLOR>evaluate ($cool_timestep=0.002) ! Time of each MD step when cooling EVALUATE: symbol $COOL_TIMESTEP set to 0.200000E-02 (real) X-PLOR>evaluate ($tempstep=50) ! Degree increment for cooling EVALUATE: symbol $TEMPSTEP set to 50.0000 (real) X-PLOR> X-PLOR>set seed=@xplor.seed end ! Use 'xplor -s' ASSFIL: file /csb/pbm/0/dcs/ws/xplor/italy2/xplor.seed opened. SEED=13971.2725524902 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 20:38:45 created by user: COOR>ATOM 1 P GUA 1 13.478 -0.694 8.682 1.00 0.00 A COOR>ATOM 2 O1P GUA 1 11.618 -3.700 9.347 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 = 2.8868 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.6851 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.0367 R.m.s. diff. between fitted set and comp. set for selected atoms = 1.9405 R.m.s. diff. between fitted set and comp. set for selected atoms = 1.8056 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.0813 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.0147 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.0103 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.3830 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.4422 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.3648 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.2715 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.3228 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.1680 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.2745 R.m.s. diff. between fitted set and comp. set for selected atoms = 1.9809 R.m.s. diff. between fitted set and comp. set for selected atoms = 1.7576 R.m.s. diff. between fitted set and comp. set for selected atoms = 1.9073 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.3418 R.m.s. diff. between fitted set and comp. set for selected atoms = 1.8792 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.7046 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 15196 intra-atom interactions NBONDS: found 15253 intra-atom interactions NBONDS: found 15348 intra-atom interactions NBONDS: found 15415 intra-atom interactions NBONDS: found 15553 intra-atom interactions NBONDS: found 15617 intra-atom interactions --------------- cycle= 10 ------ stepsize= 0.0001 ----------------------- | Etotal =108156.764 grad(E)=263.237 E(BOND)=11201.303 E(VDW )=12066.983 | | E(CDIH)=4076.343 E(NOE )=80281.921 E(PLAN)=530.214 | ------------------------------------------------------------------------------- NBONDS: found 15640 intra-atom interactions NBONDS: found 15688 intra-atom interactions NBONDS: found 15629 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0001 ----------------------- | Etotal =57844.081 grad(E)=146.897 E(BOND)=3884.395 E(VDW )=8309.843 | | E(CDIH)=2637.899 E(NOE )=42710.369 E(PLAN)=301.576 | ------------------------------------------------------------------------------- NBONDS: found 15631 intra-atom interactions NBONDS: found 15614 intra-atom interactions --------------- cycle= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =40620.773 grad(E)=117.637 E(BOND)=2080.022 E(VDW )=6032.342 | | E(CDIH)=2081.590 E(NOE )=30209.944 E(PLAN)=216.875 | ------------------------------------------------------------------------------- NBONDS: found 15520 intra-atom interactions NBONDS: found 15476 intra-atom interactions --------------- cycle= 40 ------ stepsize= 0.0001 ----------------------- | Etotal =31053.054 grad(E)=89.712 E(BOND)=1550.128 E(VDW )=4484.757 | | E(CDIH)=1815.454 E(NOE )=22989.749 E(PLAN)=212.966 | ------------------------------------------------------------------------------- NBONDS: found 15392 intra-atom interactions NBONDS: found 15300 intra-atom interactions --------------- cycle= 50 ------ stepsize= 0.0002 ----------------------- | Etotal =25146.446 grad(E)=76.435 E(BOND)=1103.649 E(VDW )=3143.588 | | E(CDIH)=1581.785 E(NOE )=19110.040 E(PLAN)=207.383 | ------------------------------------------------------------------------------- NBONDS: found 15116 intra-atom interactions --------------- cycle= 60 ------ stepsize= 0.0001 ----------------------- | Etotal =21632.034 grad(E)=47.172 E(BOND)=573.203 E(VDW )=2298.548 | | E(CDIH)=1714.883 E(NOE )=16829.912 E(PLAN)=215.488 | ------------------------------------------------------------------------------- NBONDS: found 14785 intra-atom interactions NBONDS: found 15024 intra-atom interactions --------------- cycle= 70 ------ stepsize= 0.0000 ----------------------- | Etotal =21679.710 grad(E)=51.760 E(BOND)=580.293 E(VDW )=2294.325 | | E(CDIH)=1771.122 E(NOE )=16818.506 E(PLAN)=215.464 | ------------------------------------------------------------------------------- --------------- cycle= 80 ------ stepsize= 0.0000 ----------------------- | Etotal =21623.510 grad(E)=48.405 E(BOND)=579.991 E(VDW )=2294.495 | | E(CDIH)=1714.591 E(NOE )=16818.967 E(PLAN)=215.465 | ------------------------------------------------------------------------------- --------------- cycle= 90 ------ stepsize= 0.0000 ----------------------- | Etotal =21623.497 grad(E)=48.407 E(BOND)=580.002 E(VDW )=2294.489 | | E(CDIH)=1714.591 E(NOE )=16818.950 E(PLAN)=215.465 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0000 ----------------------- | Etotal =21623.497 grad(E)=48.407 E(BOND)=580.002 E(VDW )=2294.489 | | E(CDIH)=1714.591 E(NOE )=16818.950 E(PLAN)=215.465 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= 0.0000 ----------------------- | Etotal =21680.019 grad(E)=51.711 E(BOND)=580.002 E(VDW )=2294.489 | | E(CDIH)=1771.113 E(NOE )=16818.950 E(PLAN)=215.465 | ------------------------------------------------------------------------------- %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 15016 intra-atom interactions NBONDS: found 14971 intra-atom interactions --------------- cycle= 10 ------ stepsize= 0.0001 ----------------------- | Etotal =116991.871 grad(E)=325.569 E(BOND)=13615.666 E(ANGL)=75807.219 | | E(VDW )=3431.390 E(CDIH)=2554.740 E(NOE )=21220.254 E(PLAN)=362.603 | ------------------------------------------------------------------------------- NBONDS: found 15004 intra-atom interactions NBONDS: found 14929 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0001 ----------------------- | Etotal =80705.144 grad(E)=179.731 E(BOND)=5521.112 E(ANGL)=41680.853 | | E(VDW )=3769.913 E(CDIH)=2809.424 E(NOE )=26510.157 E(PLAN)=413.685 | ------------------------------------------------------------------------------- NBONDS: found 14788 intra-atom interactions --------------- cycle= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =65806.494 grad(E)=116.727 E(BOND)=3431.729 E(ANGL)=27470.415 | | E(VDW )=4053.169 E(CDIH)=2908.192 E(NOE )=27464.730 E(PLAN)=478.259 | ------------------------------------------------------------------------------- NBONDS: found 14660 intra-atom interactions NBONDS: found 14550 intra-atom interactions --------------- cycle= 40 ------ stepsize= 0.0001 ----------------------- | Etotal =56380.929 grad(E)=100.924 E(BOND)=3001.665 E(ANGL)=20338.839 | | E(VDW )=3696.829 E(CDIH)=3296.070 E(NOE )=25521.604 E(PLAN)=525.922 | ------------------------------------------------------------------------------- NBONDS: found 14422 intra-atom interactions --------------- cycle= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =50494.417 grad(E)=97.815 E(BOND)=2559.376 E(ANGL)=17498.520 | | E(VDW )=3298.535 E(CDIH)=3189.311 E(NOE )=23394.057 E(PLAN)=554.617 | ------------------------------------------------------------------------------- NBONDS: found 14274 intra-atom interactions --------------- cycle= 60 ------ stepsize= 0.0001 ----------------------- | Etotal =46190.214 grad(E)=78.469 E(BOND)=2018.383 E(ANGL)=16111.908 | | E(VDW )=3042.700 E(CDIH)=3051.725 E(NOE )=21396.682 E(PLAN)=568.816 | ------------------------------------------------------------------------------- NBONDS: found 14044 intra-atom interactions NBONDS: found 13866 intra-atom interactions --------------- cycle= 70 ------ stepsize= 0.0001 ----------------------- | Etotal =41133.297 grad(E)=100.500 E(BOND)=2186.182 E(ANGL)=13496.020 | | E(VDW )=2820.983 E(CDIH)=2877.527 E(NOE )=19219.709 E(PLAN)=532.876 | ------------------------------------------------------------------------------- NBONDS: found 13724 intra-atom interactions NBONDS: found 13668 intra-atom interactions NBONDS: found 13561 intra-atom interactions --------------- cycle= 80 ------ stepsize= 0.0001 ----------------------- | Etotal =36846.569 grad(E)=90.513 E(BOND)=1921.079 E(ANGL)=11223.589 | | E(VDW )=2627.020 E(CDIH)=2781.886 E(NOE )=17785.890 E(PLAN)=507.104 | ------------------------------------------------------------------------------- NBONDS: found 13471 intra-atom interactions NBONDS: found 13367 intra-atom interactions --------------- cycle= 90 ------ stepsize= 0.0001 ----------------------- | Etotal =33253.726 grad(E)=77.035 E(BOND)=1710.702 E(ANGL)=9737.830 | | E(VDW )=2554.059 E(CDIH)=2776.309 E(NOE )=15977.669 E(PLAN)=497.157 | ------------------------------------------------------------------------------- NBONDS: found 13281 intra-atom interactions --------------- cycle= 100 ------ stepsize= 0.0001 ----------------------- | Etotal =30694.536 grad(E)=48.489 E(BOND)=1397.181 E(ANGL)=8757.695 | | E(VDW )=2317.598 E(CDIH)=2698.536 E(NOE )=15050.472 E(PLAN)=473.054 | ------------------------------------------------------------------------------- NBONDS: found 13162 intra-atom interactions NBONDS: found 13110 intra-atom interactions --------------- cycle= 110 ------ stepsize= 0.0001 ----------------------- | Etotal =28040.067 grad(E)=77.663 E(BOND)=1404.480 E(ANGL)=8445.993 | | E(VDW )=2005.263 E(CDIH)=2557.673 E(NOE )=13187.132 E(PLAN)=439.526 | ------------------------------------------------------------------------------- NBONDS: found 13059 intra-atom interactions --------------- cycle= 120 ------ stepsize= 0.0001 ----------------------- | Etotal =26063.868 grad(E)=54.777 E(BOND)=1102.859 E(ANGL)=7972.005 | | E(VDW )=1979.121 E(CDIH)=2525.195 E(NOE )=12064.543 E(PLAN)=420.146 | ------------------------------------------------------------------------------- NBONDS: found 12962 intra-atom interactions --------------- cycle= 130 ------ stepsize= 0.0001 ----------------------- | Etotal =24595.967 grad(E)=63.618 E(BOND)=1072.204 E(ANGL)=7733.337 | | E(VDW )=1853.187 E(CDIH)=2481.306 E(NOE )=11045.990 E(PLAN)=409.943 | ------------------------------------------------------------------------------- NBONDS: found 12880 intra-atom interactions NBONDS: found 12791 intra-atom interactions --------------- cycle= 140 ------ stepsize= 0.0001 ----------------------- | Etotal =23028.648 grad(E)=50.744 E(BOND)=996.865 E(ANGL)=7201.871 | | E(VDW )=1729.121 E(CDIH)=2419.516 E(NOE )=10284.873 E(PLAN)=396.402 | ------------------------------------------------------------------------------- NBONDS: found 12736 intra-atom interactions --------------- cycle= 150 ------ stepsize= 0.0001 ----------------------- | Etotal =21909.391 grad(E)=46.245 E(BOND)=1017.692 E(ANGL)=6751.009 | | E(VDW )=1620.732 E(CDIH)=2382.863 E(NOE )=9768.715 E(PLAN)=368.380 | ------------------------------------------------------------------------------- NBONDS: found 12640 intra-atom interactions --------------- cycle= 160 ------ stepsize= 0.0001 ----------------------- | Etotal =20855.391 grad(E)=52.660 E(BOND)=992.286 E(ANGL)=6257.890 | | E(VDW )=1500.536 E(CDIH)=2347.419 E(NOE )=9409.076 E(PLAN)=348.184 | ------------------------------------------------------------------------------- NBONDS: found 12524 intra-atom interactions NBONDS: found 12431 intra-atom interactions --------------- cycle= 170 ------ stepsize= 0.0001 ----------------------- | Etotal =19847.238 grad(E)=41.058 E(BOND)=864.047 E(ANGL)=5881.378 | | E(VDW )=1306.797 E(CDIH)=2313.425 E(NOE )=9144.662 E(PLAN)=336.929 | ------------------------------------------------------------------------------- NBONDS: found 12360 intra-atom interactions --------------- cycle= 180 ------ stepsize= 0.0001 ----------------------- | Etotal =18881.340 grad(E)=42.259 E(BOND)=859.035 E(ANGL)=5366.095 | | E(VDW )=1219.117 E(CDIH)=2238.617 E(NOE )=8874.123 E(PLAN)=324.352 | ------------------------------------------------------------------------------- NBONDS: found 12283 intra-atom interactions NBONDS: found 12206 intra-atom interactions --------------- cycle= 190 ------ stepsize= 0.0001 ----------------------- | Etotal =18130.220 grad(E)=28.917 E(BOND)=866.014 E(ANGL)=4956.062 | | E(VDW )=1226.941 E(CDIH)=2155.168 E(NOE )=8608.622 E(PLAN)=317.413 | ------------------------------------------------------------------------------- NBONDS: found 12132 intra-atom interactions --------------- cycle= 200 ------ stepsize= 0.0001 ----------------------- | Etotal =17522.735 grad(E)=31.794 E(BOND)=807.774 E(ANGL)=4683.591 | | E(VDW )=1217.222 E(CDIH)=2079.102 E(NOE )=8429.479 E(PLAN)=305.568 | ------------------------------------------------------------------------------- NBONDS: found 12021 intra-atom interactions --------------- cycle= 210 ------ stepsize= 0.0001 ----------------------- | Etotal =16936.164 grad(E)=28.595 E(BOND)=742.450 E(ANGL)=4548.811 | | E(VDW )=1088.200 E(CDIH)=2024.897 E(NOE )=8245.204 E(PLAN)=286.602 | ------------------------------------------------------------------------------- NBONDS: found 11979 intra-atom interactions --------------- cycle= 220 ------ stepsize= 0.0001 ----------------------- | Etotal =16461.955 grad(E)=24.420 E(BOND)=707.387 E(ANGL)=4456.947 | | E(VDW )=973.716 E(CDIH)=1988.151 E(NOE )=8060.727 E(PLAN)=275.027 | ------------------------------------------------------------------------------- NBONDS: found 11938 intra-atom interactions --------------- cycle= 230 ------ stepsize= 0.0001 ----------------------- | Etotal =16071.061 grad(E)=26.833 E(BOND)=696.202 E(ANGL)=4289.560 | | E(VDW )=955.501 E(CDIH)=1961.818 E(NOE )=7889.678 E(PLAN)=278.302 | ------------------------------------------------------------------------------- NBONDS: found 11869 intra-atom interactions --------------- cycle= 240 ------ stepsize= 0.0001 ----------------------- | Etotal =15733.708 grad(E)=25.091 E(BOND)=665.522 E(ANGL)=4207.530 | | E(VDW )=965.546 E(CDIH)=1939.156 E(NOE )=7673.436 E(PLAN)=282.519 | ------------------------------------------------------------------------------- NBONDS: found 11783 intra-atom interactions --------------- cycle= 250 ------ stepsize= 0.0001 ----------------------- | Etotal =15400.809 grad(E)=26.425 E(BOND)=664.978 E(ANGL)=4046.426 | | E(VDW )=973.970 E(CDIH)=1933.632 E(NOE )=7508.135 E(PLAN)=273.668 | ------------------------------------------------------------------------------- NBONDS: found 11719 intra-atom interactions --------------- cycle= 260 ------ stepsize= 0.0001 ----------------------- | Etotal =15080.471 grad(E)=21.878 E(BOND)=632.504 E(ANGL)=3959.037 | | E(VDW )=997.448 E(CDIH)=1914.046 E(NOE )=7313.402 E(PLAN)=264.034 | ------------------------------------------------------------------------------- NBONDS: found 11653 intra-atom interactions --------------- cycle= 270 ------ stepsize= 0.0001 ----------------------- | Etotal =14780.313 grad(E)=25.084 E(BOND)=620.038 E(ANGL)=4004.158 | | E(VDW )=975.078 E(CDIH)=1888.240 E(NOE )=7045.547 E(PLAN)=247.252 | ------------------------------------------------------------------------------- --------------- cycle= 280 ------ stepsize= 0.0001 ----------------------- | Etotal =14481.089 grad(E)=23.640 E(BOND)=611.522 E(ANGL)=3907.719 | | E(VDW )=957.406 E(CDIH)=1868.757 E(NOE )=6893.540 E(PLAN)=242.143 | ------------------------------------------------------------------------------- NBONDS: found 11566 intra-atom interactions --------------- cycle= 290 ------ stepsize= 0.0001 ----------------------- | Etotal =14189.022 grad(E)=21.883 E(BOND)=567.112 E(ANGL)=3852.965 | | E(VDW )=923.071 E(CDIH)=1854.284 E(NOE )=6740.735 E(PLAN)=250.854 | ------------------------------------------------------------------------------- --------------- cycle= 300 ------ stepsize= 0.0001 ----------------------- | Etotal =13935.810 grad(E)=19.767 E(BOND)=556.138 E(ANGL)=3838.582 | | E(VDW )=873.225 E(CDIH)=1841.988 E(NOE )=6559.392 E(PLAN)=266.485 | ------------------------------------------------------------------------------- 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= 0.163286297E+10 ASSVEL: maxwell distribution CENMAS: Information about center of free masses position [A] : 0.00003 -0.00001 -0.00002 velocity [A/ps] : -0.16800 -0.00069 -0.09058 ang. mom. [amu A/ps] : -276.62402 83852.11371 18801.45273 kin. ener. [Kcal/mol] : 2.94718 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00003 -0.00001 -0.00002 velocity [A/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 11520 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=21592.842 E(kin)=5844.246 temperature=2896.069 | | Etotal =15748.597 grad(E)=71.601 E(BOND)=55.614 E(ANGL)=383.858 | | E(DIHE)=0.000 E(IMPR)=5768.034 E(VDW )=873.225 E(CDIH)=1841.988 | | E(NOE )=6559.392 E(PLAN)=266.485 | ------------------------------------------------------------------------------- NBONDS: found 11469 intra-atom interactions NBONDS: found 11439 intra-atom interactions NBONDS: found 11421 intra-atom interactions NBONDS: found 11393 intra-atom interactions NBONDS: found 11368 intra-atom interactions NBONDS: found 11304 intra-atom interactions NBONDS: found 11234 intra-atom interactions NBONDS: found 11183 intra-atom interactions NBONDS: found 11090 intra-atom interactions NBONDS: found 11046 intra-atom interactions NBONDS: found 11002 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=20398.221 E(kin)=6787.450 temperature=3363.467 | | Etotal =13610.770 grad(E)=68.134 E(BOND)=2338.356 E(ANGL)=3877.161 | | E(DIHE)=0.000 E(IMPR)=2024.606 E(VDW )=241.547 E(CDIH)=896.699 | | E(NOE )=4062.192 E(PLAN)=170.210 | ------------------------------------------------------------------------------- NBONDS: found 10967 intra-atom interactions NBONDS: found 11000 intra-atom interactions NBONDS: found 10950 intra-atom interactions NBONDS: found 10927 intra-atom interactions NBONDS: found 10939 intra-atom interactions NBONDS: found 10958 intra-atom interactions NBONDS: found 10925 intra-atom interactions NBONDS: found 10929 intra-atom interactions NBONDS: found 10938 intra-atom interactions NBONDS: found 10894 intra-atom interactions NBONDS: found 10834 intra-atom interactions NBONDS: found 10824 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=18605.505 E(kin)=6820.100 temperature=3379.646 | | Etotal =11785.405 grad(E)=66.113 E(BOND)=2352.759 E(ANGL)=3345.501 | | E(DIHE)=0.000 E(IMPR)=1566.407 E(VDW )=216.636 E(CDIH)=900.804 | | E(NOE )=3235.898 E(PLAN)=167.400 | ------------------------------------------------------------------------------- NBONDS: found 10779 intra-atom interactions NBONDS: found 10803 intra-atom interactions NBONDS: found 10779 intra-atom interactions NBONDS: found 10739 intra-atom interactions NBONDS: found 10745 intra-atom interactions NBONDS: found 10772 intra-atom interactions NBONDS: found 10780 intra-atom interactions NBONDS: found 10730 intra-atom interactions NBONDS: found 10697 intra-atom interactions NBONDS: found 10682 intra-atom interactions NBONDS: found 10639 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=15650.013 E(kin)=6498.816 temperature=3220.436 | | Etotal =9151.197 grad(E)=62.535 E(BOND)=2043.511 E(ANGL)=2885.750 | | E(DIHE)=0.000 E(IMPR)=1202.429 E(VDW )=229.944 E(CDIH)=328.444 | | E(NOE )=2403.379 E(PLAN)=57.741 | ------------------------------------------------------------------------------- NBONDS: found 10601 intra-atom interactions NBONDS: found 10620 intra-atom interactions NBONDS: found 10582 intra-atom interactions NBONDS: found 10592 intra-atom interactions NBONDS: found 10573 intra-atom interactions NBONDS: found 10584 intra-atom interactions NBONDS: found 10548 intra-atom interactions NBONDS: found 10543 intra-atom interactions NBONDS: found 10531 intra-atom interactions NBONDS: found 10499 intra-atom interactions NBONDS: found 10495 intra-atom interactions NBONDS: found 10505 intra-atom interactions NBONDS: found 10497 intra-atom interactions NBONDS: found 10465 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=14970.058 E(kin)=6159.245 temperature=3052.165 | | Etotal =8810.813 grad(E)=60.514 E(BOND)=1902.576 E(ANGL)=2711.658 | | E(DIHE)=0.000 E(IMPR)=1132.550 E(VDW )=207.086 E(CDIH)=312.651 | | E(NOE )=2469.342 E(PLAN)=74.950 | ------------------------------------------------------------------------------- NBONDS: found 10452 intra-atom interactions NBONDS: found 10434 intra-atom interactions NBONDS: found 10411 intra-atom interactions NBONDS: found 10330 intra-atom interactions NBONDS: found 10250 intra-atom interactions NBONDS: found 10220 intra-atom interactions NBONDS: found 10235 intra-atom interactions NBONDS: found 10235 intra-atom interactions NBONDS: found 10220 intra-atom interactions NBONDS: found 10270 intra-atom interactions NBONDS: found 10327 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=14624.791 E(kin)=5864.648 temperature=2906.179 | | Etotal =8760.143 grad(E)=62.338 E(BOND)=2060.951 E(ANGL)=2866.443 | | E(DIHE)=0.000 E(IMPR)=1145.186 E(VDW )=209.774 E(CDIH)=269.243 | | E(NOE )=2095.268 E(PLAN)=113.277 | ------------------------------------------------------------------------------- NBONDS: found 10343 intra-atom interactions NBONDS: found 10381 intra-atom interactions NBONDS: found 10455 intra-atom interactions NBONDS: found 10446 intra-atom interactions NBONDS: found 10482 intra-atom interactions NBONDS: found 10487 intra-atom interactions NBONDS: found 10480 intra-atom interactions NBONDS: found 10468 intra-atom interactions NBONDS: found 10493 intra-atom interactions NBONDS: found 10519 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=14326.495 E(kin)=6132.408 temperature=3038.866 | | Etotal =8194.087 grad(E)=62.029 E(BOND)=1904.969 E(ANGL)=2712.573 | | E(DIHE)=0.000 E(IMPR)=1056.013 E(VDW )=199.923 E(CDIH)=388.420 | | E(NOE )=1792.786 E(PLAN)=139.402 | ------------------------------------------------------------------------------- NBONDS: found 10537 intra-atom interactions NBONDS: found 10510 intra-atom interactions NBONDS: found 10525 intra-atom interactions NBONDS: found 10482 intra-atom interactions NBONDS: found 10456 intra-atom interactions NBONDS: found 10402 intra-atom interactions NBONDS: found 10384 intra-atom interactions NBONDS: found 10332 intra-atom interactions NBONDS: found 10361 intra-atom interactions NBONDS: found 10357 intra-atom interactions NBONDS: found 10333 intra-atom interactions NBONDS: found 10315 intra-atom interactions NBONDS: found 10297 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=14102.819 E(kin)=6256.709 temperature=3100.462 | | Etotal =7846.109 grad(E)=62.275 E(BOND)=1922.015 E(ANGL)=2652.817 | | E(DIHE)=0.000 E(IMPR)=1041.812 E(VDW )=261.300 E(CDIH)=419.083 | | E(NOE )=1446.388 E(PLAN)=102.694 | ------------------------------------------------------------------------------- NBONDS: found 10226 intra-atom interactions NBONDS: found 10219 intra-atom interactions NBONDS: found 10222 intra-atom interactions NBONDS: found 10194 intra-atom interactions NBONDS: found 10196 intra-atom interactions NBONDS: found 10197 intra-atom interactions NBONDS: found 10176 intra-atom interactions CENMAS: Information about center of free masses position [A] : 0.00003 -0.00001 -0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 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] : 0.00003 -0.00001 -0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00003 -0.00001 -0.00002 velocity [A/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 10176 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=19377.694 E(kin)=6594.447 temperature=3267.826 | | Etotal =12783.247 grad(E)=123.009 E(BOND)=3594.019 E(ANGL)=5384.524 | | E(DIHE)=0.000 E(IMPR)=2039.852 E(VDW )=177.337 E(CDIH)=266.377 | | E(NOE )=1162.855 E(PLAN)=158.283 | ------------------------------------------------------------------------------- NBONDS: found 10141 intra-atom interactions NBONDS: found 10132 intra-atom interactions NBONDS: found 10115 intra-atom interactions NBONDS: found 10127 intra-atom interactions NBONDS: found 10125 intra-atom interactions NBONDS: found 10121 intra-atom interactions NBONDS: found 10116 intra-atom interactions NBONDS: found 10121 intra-atom interactions NBONDS: found 10119 intra-atom interactions NBONDS: found 10099 intra-atom interactions NBONDS: found 10054 intra-atom interactions NBONDS: found 10032 intra-atom interactions NBONDS: found 10020 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=15595.866 E(kin)=7014.078 temperature=3475.770 | | Etotal =8581.788 grad(E)=93.846 E(BOND)=2244.303 E(ANGL)=2996.311 | | E(DIHE)=0.000 E(IMPR)=1296.970 E(VDW )=236.952 E(CDIH)=280.659 | | E(NOE )=1402.601 E(PLAN)=123.991 | ------------------------------------------------------------------------------- NBONDS: found 10007 intra-atom interactions NBONDS: found 9967 intra-atom interactions NBONDS: found 9982 intra-atom interactions NBONDS: found 9946 intra-atom interactions NBONDS: found 9922 intra-atom interactions NBONDS: found 9901 intra-atom interactions NBONDS: found 9891 intra-atom interactions NBONDS: found 9875 intra-atom interactions NBONDS: found 9872 intra-atom interactions NBONDS: found 9878 intra-atom interactions NBONDS: found 9873 intra-atom interactions NBONDS: found 9871 intra-atom interactions NBONDS: found 9834 intra-atom interactions NBONDS: found 9848 intra-atom interactions NBONDS: found 9810 intra-atom interactions NBONDS: found 9816 intra-atom interactions NBONDS: found 9850 intra-atom interactions NBONDS: found 9837 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=13909.608 E(kin)=6343.549 temperature=3143.495 | | Etotal =7566.059 grad(E)=94.333 E(BOND)=2053.137 E(ANGL)=2896.828 | | E(DIHE)=0.000 E(IMPR)=1015.679 E(VDW )=112.225 E(CDIH)=284.910 | | E(NOE )=1164.081 E(PLAN)=39.198 | ------------------------------------------------------------------------------- NBONDS: found 9835 intra-atom interactions NBONDS: found 9844 intra-atom interactions NBONDS: found 9843 intra-atom interactions NBONDS: found 9849 intra-atom interactions NBONDS: found 9824 intra-atom interactions NBONDS: found 9841 intra-atom interactions NBONDS: found 9824 intra-atom interactions NBONDS: found 9800 intra-atom interactions NBONDS: found 9801 intra-atom interactions NBONDS: found 9806 intra-atom interactions NBONDS: found 9785 intra-atom interactions NBONDS: found 9810 intra-atom interactions NBONDS: found 9825 intra-atom interactions NBONDS: found 9840 intra-atom interactions NBONDS: found 9853 intra-atom interactions NBONDS: found 9848 intra-atom interactions NBONDS: found 9865 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=13800.650 E(kin)=6788.749 temperature=3364.110 | | Etotal =7011.902 grad(E)=86.045 E(BOND)=1747.755 E(ANGL)=2632.749 | | E(DIHE)=0.000 E(IMPR)=1140.931 E(VDW )=110.389 E(CDIH)=238.746 | | E(NOE )=1069.920 E(PLAN)=71.412 | ------------------------------------------------------------------------------- NBONDS: found 9906 intra-atom interactions NBONDS: found 9885 intra-atom interactions NBONDS: found 9833 intra-atom interactions NBONDS: found 9871 intra-atom interactions NBONDS: found 9876 intra-atom interactions NBONDS: found 9875 intra-atom interactions NBONDS: found 9910 intra-atom interactions NBONDS: found 9935 intra-atom interactions NBONDS: found 9922 intra-atom interactions NBONDS: found 9916 intra-atom interactions NBONDS: found 9932 intra-atom interactions NBONDS: found 9916 intra-atom interactions NBONDS: found 9956 intra-atom interactions NBONDS: found 9961 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=12945.707 E(kin)=6456.971 temperature=3199.700 | | Etotal =6488.736 grad(E)=83.187 E(BOND)=1660.879 E(ANGL)=2345.512 | | E(DIHE)=0.000 E(IMPR)=1113.630 E(VDW )=57.230 E(CDIH)=234.877 | | E(NOE )=1004.887 E(PLAN)=71.721 | ------------------------------------------------------------------------------- NBONDS: found 9940 intra-atom interactions NBONDS: found 9940 intra-atom interactions NBONDS: found 9950 intra-atom interactions NBONDS: found 9931 intra-atom interactions NBONDS: found 9943 intra-atom interactions NBONDS: found 9968 intra-atom interactions NBONDS: found 9955 intra-atom interactions NBONDS: found 9936 intra-atom interactions NBONDS: found 9915 intra-atom interactions NBONDS: found 9884 intra-atom interactions NBONDS: found 9917 intra-atom interactions NBONDS: found 9955 intra-atom interactions NBONDS: found 9964 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=12721.104 E(kin)=6066.205 temperature=3006.059 | | Etotal =6654.899 grad(E)=84.913 E(BOND)=1838.772 E(ANGL)=2407.991 | | E(DIHE)=0.000 E(IMPR)=1205.302 E(VDW )=84.077 E(CDIH)=183.181 | | E(NOE )=891.760 E(PLAN)=43.816 | ------------------------------------------------------------------------------- NBONDS: found 9951 intra-atom interactions NBONDS: found 9969 intra-atom interactions NBONDS: found 9998 intra-atom interactions NBONDS: found 10012 intra-atom interactions NBONDS: found 9991 intra-atom interactions NBONDS: found 10000 intra-atom interactions NBONDS: found 9965 intra-atom interactions NBONDS: found 9965 intra-atom interactions NBONDS: found 9983 intra-atom interactions NBONDS: found 9981 intra-atom interactions NBONDS: found 9993 intra-atom interactions NBONDS: found 10010 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=12705.791 E(kin)=6038.841 temperature=2992.499 | | Etotal =6666.950 grad(E)=84.880 E(BOND)=1816.519 E(ANGL)=2579.428 | | E(DIHE)=0.000 E(IMPR)=1088.448 E(VDW )=54.098 E(CDIH)=167.961 | | E(NOE )=930.144 E(PLAN)=30.353 | ------------------------------------------------------------------------------- NBONDS: found 10020 intra-atom interactions NBONDS: found 10002 intra-atom interactions NBONDS: found 9982 intra-atom interactions NBONDS: found 9943 intra-atom interactions NBONDS: found 9914 intra-atom interactions NBONDS: found 9892 intra-atom interactions NBONDS: found 9895 intra-atom interactions NBONDS: found 9930 intra-atom interactions NBONDS: found 9968 intra-atom interactions NBONDS: found 9999 intra-atom interactions NBONDS: found 10010 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=12781.966 E(kin)=6203.940 temperature=3074.313 | | Etotal =6578.026 grad(E)=85.523 E(BOND)=1674.307 E(ANGL)=2530.442 | | E(DIHE)=0.000 E(IMPR)=967.630 E(VDW )=81.578 E(CDIH)=247.442 | | E(NOE )=1012.613 E(PLAN)=64.014 | ------------------------------------------------------------------------------- NBONDS: found 10066 intra-atom interactions NBONDS: found 10055 intra-atom interactions NBONDS: found 10039 intra-atom interactions NBONDS: found 10023 intra-atom interactions NBONDS: found 10047 intra-atom interactions NBONDS: found 10043 intra-atom interactions CENMAS: Information about center of free masses position [A] : 0.00003 -0.00001 -0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 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] : 0.00003 -0.00001 -0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00003 -0.00001 -0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based 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 10056 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=14036.934 E(kin)=5897.345 temperature=2922.382 | | Etotal =8139.589 grad(E)=96.915 E(BOND)=1881.908 E(ANGL)=2533.006 | | E(DIHE)=0.000 E(IMPR)=2185.730 E(VDW )=265.081 E(CDIH)=246.383 | | E(NOE )=964.130 E(PLAN)=63.352 | ------------------------------------------------------------------------------- NBONDS: found 10028 intra-atom interactions NBONDS: found 10006 intra-atom interactions NBONDS: found 10006 intra-atom interactions NBONDS: found 10002 intra-atom interactions NBONDS: found 10013 intra-atom interactions NBONDS: found 10039 intra-atom interactions NBONDS: found 10044 intra-atom interactions NBONDS: found 10061 intra-atom interactions NBONDS: found 10018 intra-atom interactions NBONDS: found 10010 intra-atom interactions NBONDS: found 9991 intra-atom interactions NBONDS: found 9992 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=13010.138 E(kin)=6309.046 temperature=3126.397 | | Etotal =6701.092 grad(E)=91.139 E(BOND)=1640.071 E(ANGL)=2747.446 | | E(DIHE)=0.000 E(IMPR)=886.829 E(VDW )=278.701 E(CDIH)=226.657 | | E(NOE )=881.719 E(PLAN)=39.668 | ------------------------------------------------------------------------------- NBONDS: found 10015 intra-atom interactions NBONDS: found 10099 intra-atom interactions NBONDS: found 10139 intra-atom interactions NBONDS: found 10164 intra-atom interactions NBONDS: found 10231 intra-atom interactions NBONDS: found 10275 intra-atom interactions NBONDS: found 10316 intra-atom interactions NBONDS: found 10304 intra-atom interactions NBONDS: found 10294 intra-atom interactions NBONDS: found 10319 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=12424.651 E(kin)=5932.006 temperature=2939.558 | | Etotal =6492.645 grad(E)=96.178 E(BOND)=1915.672 E(ANGL)=2246.196 | | E(DIHE)=0.000 E(IMPR)=775.049 E(VDW )=291.855 E(CDIH)=254.753 | | E(NOE )=969.440 E(PLAN)=39.681 | ------------------------------------------------------------------------------- NBONDS: found 10254 intra-atom interactions NBONDS: found 10229 intra-atom interactions NBONDS: found 10184 intra-atom interactions NBONDS: found 10249 intra-atom interactions NBONDS: found 10231 intra-atom interactions NBONDS: found 10227 intra-atom interactions NBONDS: found 10235 intra-atom interactions NBONDS: found 10231 intra-atom interactions NBONDS: found 10256 intra-atom interactions NBONDS: found 10257 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=12271.755 E(kin)=6178.571 temperature=3061.741 | | Etotal =6093.184 grad(E)=90.539 E(BOND)=1675.215 E(ANGL)=2365.601 | | E(DIHE)=0.000 E(IMPR)=795.303 E(VDW )=287.534 E(CDIH)=222.106 | | E(NOE )=686.301 E(PLAN)=61.124 | ------------------------------------------------------------------------------- NBONDS: found 10246 intra-atom interactions NBONDS: found 10198 intra-atom interactions NBONDS: found 10181 intra-atom interactions NBONDS: found 10169 intra-atom interactions NBONDS: found 10161 intra-atom interactions NBONDS: found 10169 intra-atom interactions NBONDS: found 10185 intra-atom interactions NBONDS: found 10193 intra-atom interactions NBONDS: found 10200 intra-atom interactions NBONDS: found 10234 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=12279.621 E(kin)=5974.339 temperature=2960.536 | | Etotal =6305.282 grad(E)=89.894 E(BOND)=1766.768 E(ANGL)=2400.066 | | E(DIHE)=0.000 E(IMPR)=635.669 E(VDW )=285.209 E(CDIH)=201.517 | | E(NOE )=955.235 E(PLAN)=60.817 | ------------------------------------------------------------------------------- NBONDS: found 10267 intra-atom interactions NBONDS: found 10292 intra-atom interactions NBONDS: found 10282 intra-atom interactions NBONDS: found 10318 intra-atom interactions NBONDS: found 10311 intra-atom interactions NBONDS: found 10412 intra-atom interactions NBONDS: found 10447 intra-atom interactions NBONDS: found 10424 intra-atom interactions NBONDS: found 10449 intra-atom interactions NBONDS: found 10451 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=12095.406 E(kin)=6173.050 temperature=3059.006 | | Etotal =5922.356 grad(E)=90.111 E(BOND)=1717.462 E(ANGL)=2338.094 | | E(DIHE)=0.000 E(IMPR)=629.161 E(VDW )=289.574 E(CDIH)=222.737 | | E(NOE )=701.665 E(PLAN)=23.662 | ------------------------------------------------------------------------------- NBONDS: found 10492 intra-atom interactions NBONDS: found 10477 intra-atom interactions NBONDS: found 10479 intra-atom interactions NBONDS: found 10576 intra-atom interactions NBONDS: found 10583 intra-atom interactions NBONDS: found 10574 intra-atom interactions NBONDS: found 10583 intra-atom interactions NBONDS: found 10584 intra-atom interactions NBONDS: found 10583 intra-atom interactions NBONDS: found 10621 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=11929.327 E(kin)=5960.990 temperature=2953.921 | | Etotal =5968.337 grad(E)=87.357 E(BOND)=1800.789 E(ANGL)=2228.535 | | E(DIHE)=0.000 E(IMPR)=599.209 E(VDW )=300.678 E(CDIH)=189.930 | | E(NOE )=808.530 E(PLAN)=40.665 | ------------------------------------------------------------------------------- NBONDS: found 10618 intra-atom interactions NBONDS: found 10632 intra-atom interactions NBONDS: found 10622 intra-atom interactions NBONDS: found 10616 intra-atom interactions NBONDS: found 10632 intra-atom interactions NBONDS: found 10650 intra-atom interactions NBONDS: found 10652 intra-atom interactions NBONDS: found 10644 intra-atom interactions NBONDS: found 10634 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=11778.600 E(kin)=6047.068 temperature=2996.576 | | Etotal =5731.532 grad(E)=89.608 E(BOND)=1708.747 E(ANGL)=2084.749 | | E(DIHE)=0.000 E(IMPR)=594.951 E(VDW )=316.353 E(CDIH)=189.543 | | E(NOE )=796.360 E(PLAN)=40.829 | ------------------------------------------------------------------------------- NBONDS: found 10714 intra-atom interactions NBONDS: found 10784 intra-atom interactions NBONDS: found 10822 intra-atom interactions NBONDS: found 10849 intra-atom interactions NBONDS: found 10896 intra-atom interactions CENMAS: Information about center of free masses position [A] : 0.00003 -0.00001 -0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 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] : 0.00003 -0.00001 -0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00003 -0.00001 -0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 9613 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=16298.588 E(kin)=5815.953 temperature=2882.049 | | Etotal =10482.636 grad(E)=176.384 E(BOND)=3765.778 E(ANGL)=4269.899 | | E(DIHE)=0.000 E(IMPR)=1402.193 E(VDW )=46.270 E(CDIH)=195.899 | | E(NOE )=763.589 E(PLAN)=39.008 | ------------------------------------------------------------------------------- NBONDS: found 9637 intra-atom interactions NBONDS: found 9638 intra-atom interactions NBONDS: found 9688 intra-atom interactions NBONDS: found 9767 intra-atom interactions NBONDS: found 9816 intra-atom interactions NBONDS: found 9819 intra-atom interactions NBONDS: found 9783 intra-atom interactions NBONDS: found 9809 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=12549.477 E(kin)=6212.545 temperature=3078.577 | | Etotal =6336.932 grad(E)=143.236 E(BOND)=1933.310 E(ANGL)=2665.339 | | E(DIHE)=0.000 E(IMPR)=844.171 E(VDW )=51.643 E(CDIH)=163.401 | | E(NOE )=632.549 E(PLAN)=46.519 | ------------------------------------------------------------------------------- NBONDS: found 9808 intra-atom interactions NBONDS: found 9802 intra-atom interactions NBONDS: found 9826 intra-atom interactions NBONDS: found 9798 intra-atom interactions NBONDS: found 9853 intra-atom interactions NBONDS: found 9916 intra-atom interactions NBONDS: found 9937 intra-atom interactions NBONDS: found 9913 intra-atom interactions NBONDS: found 9909 intra-atom interactions NBONDS: found 9920 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=11943.403 E(kin)=6174.194 temperature=3059.573 | | Etotal =5769.209 grad(E)=125.721 E(BOND)=1778.767 E(ANGL)=2358.421 | | E(DIHE)=0.000 E(IMPR)=719.646 E(VDW )=53.985 E(CDIH)=177.943 | | E(NOE )=643.131 E(PLAN)=37.315 | ------------------------------------------------------------------------------- NBONDS: found 9914 intra-atom interactions NBONDS: found 9850 intra-atom interactions NBONDS: found 9810 intra-atom interactions NBONDS: found 9866 intra-atom interactions NBONDS: found 9856 intra-atom interactions NBONDS: found 9849 intra-atom interactions NBONDS: found 9869 intra-atom interactions NBONDS: found 9909 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=11923.160 E(kin)=6190.880 temperature=3067.841 | | Etotal =5732.280 grad(E)=125.043 E(BOND)=1628.338 E(ANGL)=2415.580 | | E(DIHE)=0.000 E(IMPR)=640.009 E(VDW )=55.889 E(CDIH)=175.222 | | E(NOE )=788.001 E(PLAN)=29.240 | ------------------------------------------------------------------------------- NBONDS: found 9902 intra-atom interactions NBONDS: found 9973 intra-atom interactions NBONDS: found 10047 intra-atom interactions NBONDS: found 10018 intra-atom interactions NBONDS: found 10018 intra-atom interactions NBONDS: found 9976 intra-atom interactions NBONDS: found 9981 intra-atom interactions NBONDS: found 9948 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=11943.122 E(kin)=5806.634 temperature=2877.431 | | Etotal =6136.488 grad(E)=128.255 E(BOND)=1991.907 E(ANGL)=2309.253 | | E(DIHE)=0.000 E(IMPR)=751.441 E(VDW )=57.255 E(CDIH)=194.266 | | E(NOE )=779.848 E(PLAN)=52.517 | ------------------------------------------------------------------------------- NBONDS: found 9986 intra-atom interactions NBONDS: found 10027 intra-atom interactions NBONDS: found 10035 intra-atom interactions NBONDS: found 10070 intra-atom interactions NBONDS: found 10105 intra-atom interactions NBONDS: found 10140 intra-atom interactions NBONDS: found 10225 intra-atom interactions NBONDS: found 10203 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=11898.664 E(kin)=5972.450 temperature=2959.600 | | Etotal =5926.214 grad(E)=127.635 E(BOND)=1787.492 E(ANGL)=2358.046 | | E(DIHE)=0.000 E(IMPR)=863.257 E(VDW )=60.397 E(CDIH)=134.484 | | E(NOE )=695.574 E(PLAN)=26.964 | ------------------------------------------------------------------------------- NBONDS: found 10210 intra-atom interactions NBONDS: found 10263 intra-atom interactions NBONDS: found 10330 intra-atom interactions NBONDS: found 10379 intra-atom interactions NBONDS: found 10403 intra-atom interactions NBONDS: found 10347 intra-atom interactions NBONDS: found 10346 intra-atom interactions NBONDS: found 10302 intra-atom interactions NBONDS: found 10239 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=12014.487 E(kin)=6024.300 temperature=2985.294 | | Etotal =5990.187 grad(E)=124.900 E(BOND)=1878.708 E(ANGL)=2470.923 | | E(DIHE)=0.000 E(IMPR)=647.391 E(VDW )=57.078 E(CDIH)=157.282 | | E(NOE )=752.673 E(PLAN)=26.132 | ------------------------------------------------------------------------------- NBONDS: found 10197 intra-atom interactions NBONDS: found 10237 intra-atom interactions NBONDS: found 10254 intra-atom interactions NBONDS: found 10278 intra-atom interactions NBONDS: found 10290 intra-atom interactions NBONDS: found 10280 intra-atom interactions NBONDS: found 10281 intra-atom interactions NBONDS: found 10309 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=11980.168 E(kin)=6042.794 temperature=2994.458 | | Etotal =5937.374 grad(E)=132.163 E(BOND)=1956.912 E(ANGL)=2429.942 | | E(DIHE)=0.000 E(IMPR)=746.055 E(VDW )=55.337 E(CDIH)=138.501 | | E(NOE )=587.228 E(PLAN)=23.400 | ------------------------------------------------------------------------------- NBONDS: found 10362 intra-atom interactions NBONDS: found 10383 intra-atom interactions NBONDS: found 10404 intra-atom interactions NBONDS: found 10453 intra-atom interactions NBONDS: found 10456 intra-atom interactions NBONDS: found 10467 intra-atom interactions NBONDS: found 10509 intra-atom interactions NBONDS: found 10599 intra-atom interactions --------------- step= 800 at 1.60000 ps -------------------------------- | E(kin)+E(total)=12030.155 E(kin)=5901.528 temperature=2924.455 | | Etotal =6128.626 grad(E)=131.210 E(BOND)=2035.106 E(ANGL)=2461.638 | | E(DIHE)=0.000 E(IMPR)=670.880 E(VDW )=56.459 E(CDIH)=145.775 | | E(NOE )=731.843 E(PLAN)=26.925 | ------------------------------------------------------------------------------- NBONDS: found 10653 intra-atom interactions NBONDS: found 10673 intra-atom interactions NBONDS: found 10691 intra-atom interactions NBONDS: found 10743 intra-atom interactions NBONDS: found 10798 intra-atom interactions NBONDS: found 10819 intra-atom interactions NBONDS: found 10847 intra-atom interactions NBONDS: found 10876 intra-atom interactions NBONDS: found 10910 intra-atom interactions --------------- step= 900 at 1.80000 ps -------------------------------- | E(kin)+E(total)=12122.277 E(kin)=6075.728 temperature=3010.778 | | Etotal =6046.549 grad(E)=131.651 E(BOND)=1817.402 E(ANGL)=2552.490 | | E(DIHE)=0.000 E(IMPR)=790.091 E(VDW )=61.767 E(CDIH)=181.037 | | E(NOE )=619.814 E(PLAN)=23.948 | ------------------------------------------------------------------------------- NBONDS: found 10912 intra-atom interactions NBONDS: found 10867 intra-atom interactions NBONDS: found 10832 intra-atom interactions NBONDS: found 10790 intra-atom interactions NBONDS: found 10712 intra-atom interactions NBONDS: found 10665 intra-atom interactions NBONDS: found 10633 intra-atom interactions --------------- step= 1000 at 2.00000 ps -------------------------------- | E(kin)+E(total)=12091.561 E(kin)=6185.951 temperature=3065.398 | | Etotal =5905.610 grad(E)=130.002 E(BOND)=1773.620 E(ANGL)=2407.825 | | E(DIHE)=0.000 E(IMPR)=740.962 E(VDW )=61.462 E(CDIH)=165.668 | | E(NOE )=719.821 E(PLAN)=36.252 | ------------------------------------------------------------------------------- NBONDS: found 10634 intra-atom interactions NBONDS: found 10629 intra-atom interactions NBONDS: found 10610 intra-atom interactions NBONDS: found 10610 intra-atom interactions NBONDS: found 10550 intra-atom interactions NBONDS: found 10513 intra-atom interactions NBONDS: found 10497 intra-atom interactions NBONDS: found 10471 intra-atom interactions NBONDS: found 10485 intra-atom interactions --------------- step= 1100 at 2.20000 ps -------------------------------- | E(kin)+E(total)=11984.448 E(kin)=5910.351 temperature=2928.827 | | Etotal =6074.096 grad(E)=131.095 E(BOND)=1953.933 E(ANGL)=2485.416 | | E(DIHE)=0.000 E(IMPR)=787.070 E(VDW )=59.267 E(CDIH)=175.943 | | E(NOE )=581.722 E(PLAN)=30.746 | ------------------------------------------------------------------------------- NBONDS: found 10514 intra-atom interactions NBONDS: found 10482 intra-atom interactions NBONDS: found 10475 intra-atom interactions NBONDS: found 10520 intra-atom interactions NBONDS: found 10560 intra-atom interactions NBONDS: found 10583 intra-atom interactions NBONDS: found 10573 intra-atom interactions NBONDS: found 10609 intra-atom interactions --------------- step= 1200 at 2.40000 ps -------------------------------- | E(kin)+E(total)=12031.628 E(kin)=5899.896 temperature=2923.646 | | Etotal =6131.733 grad(E)=130.975 E(BOND)=1987.243 E(ANGL)=2357.987 | | E(DIHE)=0.000 E(IMPR)=727.325 E(VDW )=60.003 E(CDIH)=191.683 | | E(NOE )=767.267 E(PLAN)=40.224 | ------------------------------------------------------------------------------- NBONDS: found 10556 intra-atom interactions NBONDS: found 10540 intra-atom interactions NBONDS: found 10524 intra-atom interactions NBONDS: found 10552 intra-atom interactions NBONDS: found 10519 intra-atom interactions NBONDS: found 10516 intra-atom interactions NBONDS: found 10524 intra-atom interactions NBONDS: found 10529 intra-atom interactions --------------- step= 1300 at 2.60000 ps -------------------------------- | E(kin)+E(total)=11816.314 E(kin)=6026.936 temperature=2986.600 | | Etotal =5789.377 grad(E)=131.285 E(BOND)=1866.739 E(ANGL)=2268.899 | | E(DIHE)=0.000 E(IMPR)=741.284 E(VDW )=59.321 E(CDIH)=198.274 | | E(NOE )=625.078 E(PLAN)=29.781 | ------------------------------------------------------------------------------- NBONDS: found 10519 intra-atom interactions NBONDS: found 10511 intra-atom interactions NBONDS: found 10455 intra-atom interactions NBONDS: found 10453 intra-atom interactions NBONDS: found 10467 intra-atom interactions NBONDS: found 10470 intra-atom interactions NBONDS: found 10448 intra-atom interactions --------------- step= 1400 at 2.80000 ps -------------------------------- | E(kin)+E(total)=12034.499 E(kin)=5946.936 temperature=2946.956 | | Etotal =6087.563 grad(E)=133.593 E(BOND)=1896.230 E(ANGL)=2612.625 | | E(DIHE)=0.000 E(IMPR)=782.512 E(VDW )=57.328 E(CDIH)=156.434 | | E(NOE )=546.118 E(PLAN)=36.315 | ------------------------------------------------------------------------------- NBONDS: found 10342 intra-atom interactions NBONDS: found 10282 intra-atom interactions NBONDS: found 10318 intra-atom interactions NBONDS: found 10320 intra-atom interactions NBONDS: found 10350 intra-atom interactions NBONDS: found 10293 intra-atom interactions NBONDS: found 10244 intra-atom interactions NBONDS: found 10257 intra-atom interactions --------------- step= 1500 at 3.00000 ps -------------------------------- | E(kin)+E(total)=11886.568 E(kin)=5796.319 temperature=2872.320 | | Etotal =6090.249 grad(E)=133.946 E(BOND)=1988.307 E(ANGL)=2525.986 | | E(DIHE)=0.000 E(IMPR)=716.766 E(VDW )=54.999 E(CDIH)=197.976 | | E(NOE )=564.238 E(PLAN)=41.976 | ------------------------------------------------------------------------------- NBONDS: found 10189 intra-atom interactions NBONDS: found 10193 intra-atom interactions NBONDS: found 10155 intra-atom interactions NBONDS: found 10115 intra-atom interactions NBONDS: found 10066 intra-atom interactions NBONDS: found 10082 intra-atom interactions NBONDS: found 10188 intra-atom interactions --------------- step= 1600 at 3.20000 ps -------------------------------- | E(kin)+E(total)=11925.029 E(kin)=5949.361 temperature=2948.158 | | Etotal =5975.667 grad(E)=133.257 E(BOND)=1903.825 E(ANGL)=2454.184 | | E(DIHE)=0.000 E(IMPR)=681.562 E(VDW )=52.297 E(CDIH)=158.546 | | E(NOE )=691.163 E(PLAN)=34.090 | ------------------------------------------------------------------------------- NBONDS: found 10212 intra-atom interactions NBONDS: found 10186 intra-atom interactions NBONDS: found 10187 intra-atom interactions NBONDS: found 10220 intra-atom interactions NBONDS: found 10207 intra-atom interactions NBONDS: found 10270 intra-atom interactions NBONDS: found 10289 intra-atom interactions NBONDS: found 10329 intra-atom interactions --------------- step= 1700 at 3.40000 ps -------------------------------- | E(kin)+E(total)=11983.090 E(kin)=5934.105 temperature=2940.598 | | Etotal =6048.984 grad(E)=131.040 E(BOND)=1904.757 E(ANGL)=2429.339 | | E(DIHE)=0.000 E(IMPR)=789.879 E(VDW )=50.493 E(CDIH)=164.666 | | E(NOE )=684.671 E(PLAN)=25.179 | ------------------------------------------------------------------------------- NBONDS: found 10396 intra-atom interactions NBONDS: found 10440 intra-atom interactions NBONDS: found 10436 intra-atom interactions NBONDS: found 10467 intra-atom interactions NBONDS: found 10480 intra-atom interactions NBONDS: found 10463 intra-atom interactions NBONDS: found 10471 intra-atom interactions --------------- step= 1800 at 3.60000 ps -------------------------------- | E(kin)+E(total)=11895.759 E(kin)=6032.532 temperature=2989.373 | | Etotal =5863.228 grad(E)=134.934 E(BOND)=1996.850 E(ANGL)=2394.290 | | E(DIHE)=0.000 E(IMPR)=625.378 E(VDW )=55.534 E(CDIH)=153.429 | | E(NOE )=617.256 E(PLAN)=20.490 | ------------------------------------------------------------------------------- NBONDS: found 10546 intra-atom interactions NBONDS: found 10590 intra-atom interactions NBONDS: found 10667 intra-atom interactions NBONDS: found 10708 intra-atom interactions NBONDS: found 10771 intra-atom interactions NBONDS: found 10825 intra-atom interactions NBONDS: found 10873 intra-atom interactions NBONDS: found 10926 intra-atom interactions --------------- step= 1900 at 3.80000 ps -------------------------------- | E(kin)+E(total)=12061.640 E(kin)=5950.287 temperature=2948.617 | | Etotal =6111.353 grad(E)=132.061 E(BOND)=2009.575 E(ANGL)=2455.678 | | E(DIHE)=0.000 E(IMPR)=656.136 E(VDW )=68.417 E(CDIH)=154.199 | | E(NOE )=727.346 E(PLAN)=40.001 | ------------------------------------------------------------------------------- NBONDS: found 11025 intra-atom interactions NBONDS: found 11061 intra-atom interactions NBONDS: found 11050 intra-atom interactions NBONDS: found 11031 intra-atom interactions NBONDS: found 11017 intra-atom interactions NBONDS: found 11053 intra-atom interactions NBONDS: found 11018 intra-atom interactions NBONDS: found 11046 intra-atom interactions --------------- step= 2000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=11981.266 E(kin)=6103.560 temperature=3024.570 | | Etotal =5877.706 grad(E)=137.755 E(BOND)=1969.262 E(ANGL)=2329.487 | | E(DIHE)=0.000 E(IMPR)=727.131 E(VDW )=71.859 E(CDIH)=166.451 | | E(NOE )=577.044 E(PLAN)=36.473 | ------------------------------------------------------------------------------- NBONDS: found 11040 intra-atom interactions NBONDS: found 11028 intra-atom interactions NBONDS: found 10997 intra-atom interactions NBONDS: found 11046 intra-atom interactions NBONDS: found 11105 intra-atom interactions NBONDS: found 11143 intra-atom interactions NBONDS: found 11202 intra-atom interactions --------------- step= 2100 at 4.20000 ps -------------------------------- | E(kin)+E(total)=12005.290 E(kin)=5886.013 temperature=2916.767 | | Etotal =6119.276 grad(E)=138.907 E(BOND)=1945.265 E(ANGL)=2477.165 | | E(DIHE)=0.000 E(IMPR)=736.518 E(VDW )=69.491 E(CDIH)=141.960 | | E(NOE )=702.710 E(PLAN)=46.167 | ------------------------------------------------------------------------------- NBONDS: found 11205 intra-atom interactions NBONDS: found 11140 intra-atom interactions NBONDS: found 11052 intra-atom interactions NBONDS: found 11096 intra-atom interactions NBONDS: found 11123 intra-atom interactions NBONDS: found 11183 intra-atom interactions NBONDS: found 11183 intra-atom interactions --------------- step= 2200 at 4.40000 ps -------------------------------- | E(kin)+E(total)=12031.970 E(kin)=6049.490 temperature=2997.776 | | Etotal =5982.480 grad(E)=134.829 E(BOND)=2070.360 E(ANGL)=2292.551 | | E(DIHE)=0.000 E(IMPR)=768.876 E(VDW )=73.164 E(CDIH)=139.868 | | E(NOE )=596.928 E(PLAN)=40.735 | ------------------------------------------------------------------------------- NBONDS: found 11234 intra-atom interactions NBONDS: found 11374 intra-atom interactions NBONDS: found 11417 intra-atom interactions NBONDS: found 11465 intra-atom interactions NBONDS: found 11480 intra-atom interactions NBONDS: found 11483 intra-atom interactions NBONDS: found 11523 intra-atom interactions NBONDS: found 11553 intra-atom interactions --------------- step= 2300 at 4.60000 ps -------------------------------- | E(kin)+E(total)=11923.437 E(kin)=5944.397 temperature=2945.699 | | Etotal =5979.039 grad(E)=134.739 E(BOND)=1912.550 E(ANGL)=2277.423 | | E(DIHE)=0.000 E(IMPR)=751.449 E(VDW )=79.652 E(CDIH)=133.490 | | E(NOE )=788.212 E(PLAN)=36.263 | ------------------------------------------------------------------------------- NBONDS: found 11627 intra-atom interactions NBONDS: found 11721 intra-atom interactions NBONDS: found 11642 intra-atom interactions NBONDS: found 11618 intra-atom interactions NBONDS: found 11583 intra-atom interactions NBONDS: found 11592 intra-atom interactions --------------- step= 2400 at 4.80000 ps -------------------------------- | E(kin)+E(total)=12090.338 E(kin)=6205.887 temperature=3075.277 | | Etotal =5884.451 grad(E)=128.522 E(BOND)=2146.374 E(ANGL)=2197.295 | | E(DIHE)=0.000 E(IMPR)=590.390 E(VDW )=80.142 E(CDIH)=166.917 | | E(NOE )=672.360 E(PLAN)=30.973 | ------------------------------------------------------------------------------- NBONDS: found 11554 intra-atom interactions NBONDS: found 11489 intra-atom interactions NBONDS: found 11427 intra-atom interactions NBONDS: found 11419 intra-atom interactions NBONDS: found 11460 intra-atom interactions NBONDS: found 11490 intra-atom interactions NBONDS: found 11460 intra-atom interactions NBONDS: found 11384 intra-atom interactions --------------- step= 2500 at 5.00000 ps -------------------------------- | E(kin)+E(total)=11951.893 E(kin)=5947.300 temperature=2947.137 | | Etotal =6004.594 grad(E)=128.623 E(BOND)=2062.920 E(ANGL)=2480.403 | | E(DIHE)=0.000 E(IMPR)=640.739 E(VDW )=75.547 E(CDIH)=154.246 | | E(NOE )=564.131 E(PLAN)=26.608 | ------------------------------------------------------------------------------- NBONDS: found 11400 intra-atom interactions NBONDS: found 11374 intra-atom interactions NBONDS: found 11390 intra-atom interactions NBONDS: found 11418 intra-atom interactions NBONDS: found 11443 intra-atom interactions NBONDS: found 11444 intra-atom interactions NBONDS: found 11449 intra-atom interactions --------------- step= 2600 at 5.20000 ps -------------------------------- | E(kin)+E(total)=12030.269 E(kin)=6071.172 temperature=3008.521 | | Etotal =5959.097 grad(E)=132.872 E(BOND)=1905.640 E(ANGL)=2464.875 | | E(DIHE)=0.000 E(IMPR)=658.400 E(VDW )=74.889 E(CDIH)=166.318 | | E(NOE )=650.076 E(PLAN)=38.899 | ------------------------------------------------------------------------------- NBONDS: found 11398 intra-atom interactions NBONDS: found 11366 intra-atom interactions NBONDS: found 11348 intra-atom interactions NBONDS: found 11342 intra-atom interactions NBONDS: found 11322 intra-atom interactions NBONDS: found 11274 intra-atom interactions NBONDS: found 11295 intra-atom interactions --------------- step= 2700 at 5.40000 ps -------------------------------- | E(kin)+E(total)=12024.317 E(kin)=6023.004 temperature=2984.652 | | Etotal =6001.313 grad(E)=133.686 E(BOND)=2077.571 E(ANGL)=2384.767 | | E(DIHE)=0.000 E(IMPR)=702.491 E(VDW )=75.147 E(CDIH)=147.708 | | E(NOE )=579.447 E(PLAN)=34.182 | ------------------------------------------------------------------------------- NBONDS: found 11305 intra-atom interactions NBONDS: found 11331 intra-atom interactions NBONDS: found 11348 intra-atom interactions NBONDS: found 11296 intra-atom interactions NBONDS: found 11231 intra-atom interactions NBONDS: found 11303 intra-atom interactions NBONDS: found 11233 intra-atom interactions NBONDS: found 11234 intra-atom interactions --------------- step= 2800 at 5.60000 ps -------------------------------- | E(kin)+E(total)=12009.962 E(kin)=5793.259 temperature=2870.803 | | Etotal =6216.703 grad(E)=135.775 E(BOND)=2036.043 E(ANGL)=2673.702 | | E(DIHE)=0.000 E(IMPR)=667.890 E(VDW )=78.543 E(CDIH)=151.126 | | E(NOE )=592.681 E(PLAN)=16.719 | ------------------------------------------------------------------------------- NBONDS: found 11163 intra-atom interactions NBONDS: found 11157 intra-atom interactions NBONDS: found 11198 intra-atom interactions NBONDS: found 11268 intra-atom interactions NBONDS: found 11272 intra-atom interactions NBONDS: found 11247 intra-atom interactions NBONDS: found 11219 intra-atom interactions --------------- step= 2900 at 5.80000 ps -------------------------------- | E(kin)+E(total)=12034.918 E(kin)=6166.507 temperature=3055.763 | | Etotal =5868.411 grad(E)=130.156 E(BOND)=1915.705 E(ANGL)=2364.961 | | E(DIHE)=0.000 E(IMPR)=721.728 E(VDW )=75.685 E(CDIH)=141.247 | | E(NOE )=615.731 E(PLAN)=33.354 | ------------------------------------------------------------------------------- NBONDS: found 11142 intra-atom interactions NBONDS: found 11096 intra-atom interactions NBONDS: found 11120 intra-atom interactions NBONDS: found 11113 intra-atom interactions NBONDS: found 11016 intra-atom interactions NBONDS: found 10878 intra-atom interactions NBONDS: found 10807 intra-atom interactions --------------- step= 3000 at 6.00000 ps -------------------------------- | E(kin)+E(total)=12074.500 E(kin)=5748.072 temperature=2848.411 | | Etotal =6326.428 grad(E)=135.683 E(BOND)=2083.303 E(ANGL)=2544.507 | | E(DIHE)=0.000 E(IMPR)=756.950 E(VDW )=72.931 E(CDIH)=126.897 | | E(NOE )=691.343 E(PLAN)=50.496 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00003 -0.00001 -0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 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] : 0.00003 -0.00001 -0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00003 -0.00001 -0.00002 velocity [A/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 10817 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=20151.641 E(kin)=5748.072 temperature=2848.411 | | Etotal =14403.569 grad(E)=333.034 E(BOND)=5208.258 E(ANGL)=6361.268 | | E(DIHE)=0.000 E(IMPR)=1892.376 E(VDW )=72.931 E(CDIH)=126.897 | | E(NOE )=691.343 E(PLAN)=50.496 | ------------------------------------------------------------------------------- NBONDS: found 10864 intra-atom interactions NBONDS: found 10948 intra-atom interactions NBONDS: found 10924 intra-atom interactions NBONDS: found 10896 intra-atom interactions NBONDS: found 10871 intra-atom interactions NBONDS: found 10924 intra-atom interactions NBONDS: found 10972 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=13426.398 E(kin)=6387.957 temperature=3165.501 | | Etotal =7038.441 grad(E)=230.855 E(BOND)=2568.695 E(ANGL)=2754.972 | | E(DIHE)=0.000 E(IMPR)=981.791 E(VDW )=69.312 E(CDIH)=151.236 | | E(NOE )=489.859 E(PLAN)=22.576 | ------------------------------------------------------------------------------- NBONDS: found 10960 intra-atom interactions NBONDS: found 10963 intra-atom interactions NBONDS: found 10990 intra-atom interactions NBONDS: found 10990 intra-atom interactions NBONDS: found 10977 intra-atom interactions NBONDS: found 10972 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=12542.471 E(kin)=6036.492 temperature=2991.335 | | Etotal =6505.979 grad(E)=220.517 E(BOND)=2222.632 E(ANGL)=2691.697 | | E(DIHE)=0.000 E(IMPR)=828.046 E(VDW )=70.146 E(CDIH)=160.205 | | E(NOE )=498.636 E(PLAN)=34.617 | ------------------------------------------------------------------------------- NBONDS: found 10973 intra-atom interactions NBONDS: found 10978 intra-atom interactions NBONDS: found 11035 intra-atom interactions NBONDS: found 11110 intra-atom interactions NBONDS: found 11133 intra-atom interactions NBONDS: found 11112 intra-atom interactions NBONDS: found 11133 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=12431.143 E(kin)=5663.016 temperature=2806.262 | | Etotal =6768.127 grad(E)=229.615 E(BOND)=2457.960 E(ANGL)=2859.100 | | E(DIHE)=0.000 E(IMPR)=800.170 E(VDW )=71.320 E(CDIH)=159.687 | | E(NOE )=401.292 E(PLAN)=18.597 | ------------------------------------------------------------------------------- NBONDS: found 11094 intra-atom interactions NBONDS: found 11145 intra-atom interactions NBONDS: found 11212 intra-atom interactions NBONDS: found 11182 intra-atom interactions NBONDS: found 11177 intra-atom interactions NBONDS: found 11210 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=12399.393 E(kin)=5900.131 temperature=2923.763 | | Etotal =6499.262 grad(E)=220.804 E(BOND)=2266.283 E(ANGL)=2783.628 | | E(DIHE)=0.000 E(IMPR)=794.125 E(VDW )=70.670 E(CDIH)=152.203 | | E(NOE )=404.440 E(PLAN)=27.912 | ------------------------------------------------------------------------------- NBONDS: found 11287 intra-atom interactions NBONDS: found 11300 intra-atom interactions NBONDS: found 11266 intra-atom interactions NBONDS: found 11293 intra-atom interactions NBONDS: found 11298 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=12379.028 E(kin)=5991.324 temperature=2968.953 | | Etotal =6387.704 grad(E)=222.817 E(BOND)=2301.493 E(ANGL)=2625.307 | | E(DIHE)=0.000 E(IMPR)=785.507 E(VDW )=73.993 E(CDIH)=171.334 | | E(NOE )=407.332 E(PLAN)=22.738 | ------------------------------------------------------------------------------- NBONDS: found 11359 intra-atom interactions NBONDS: found 11358 intra-atom interactions NBONDS: found 11355 intra-atom interactions NBONDS: found 11280 intra-atom interactions NBONDS: found 11232 intra-atom interactions NBONDS: found 11252 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=12373.746 E(kin)=5932.778 temperature=2939.940 | | Etotal =6440.968 grad(E)=220.680 E(BOND)=2348.237 E(ANGL)=2736.173 | | E(DIHE)=0.000 E(IMPR)=735.868 E(VDW )=73.141 E(CDIH)=151.655 | | E(NOE )=367.208 E(PLAN)=28.687 | ------------------------------------------------------------------------------- NBONDS: found 11339 intra-atom interactions NBONDS: found 11323 intra-atom interactions NBONDS: found 11247 intra-atom interactions NBONDS: found 11196 intra-atom interactions NBONDS: found 11197 intra-atom interactions NBONDS: found 11177 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=12348.583 E(kin)=6064.476 temperature=3005.202 | | Etotal =6284.108 grad(E)=214.180 E(BOND)=2231.610 E(ANGL)=2564.340 | | E(DIHE)=0.000 E(IMPR)=792.620 E(VDW )=71.954 E(CDIH)=155.652 | | E(NOE )=431.480 E(PLAN)=36.452 | ------------------------------------------------------------------------------- NBONDS: found 11094 intra-atom interactions NBONDS: found 11101 intra-atom interactions NBONDS: found 11049 intra-atom interactions CENMAS: Information about center of free masses position [A] : 0.00003 -0.00001 -0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 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 20:38:45 created by user: COOR>ATOM 1 P GUA 1 13.478 -0.694 8.682 1.00 0.00 A COOR>ATOM 2 O1P GUA 1 11.618 -3.700 9.347 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 = 2.5599 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.5679 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.0814 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.4339 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.1577 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.4300 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.5736 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.2170 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.0540 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.4850 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.5120 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.2998 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.1072 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.0482 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.2977 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.2251 R.m.s. diff. between fitted set and comp. set for selected atoms = 1.9381 R.m.s. diff. between fitted set and comp. set for selected atoms = 1.8855 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.9455 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.1623 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.9972 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 14402 intra-atom interactions NBONDS: found 14469 intra-atom interactions NBONDS: found 14653 intra-atom interactions NBONDS: found 14749 intra-atom interactions NBONDS: found 15034 intra-atom interactions NBONDS: found 15256 intra-atom interactions --------------- cycle= 10 ------ stepsize= 0.0001 ----------------------- | Etotal =123775.057 grad(E)=395.392 E(BOND)=18727.672 E(VDW )=9231.990 | | E(CDIH)=4929.834 E(NOE )=90256.272 E(PLAN)=629.289 | ------------------------------------------------------------------------------- NBONDS: found 15336 intra-atom interactions NBONDS: found 15417 intra-atom interactions NBONDS: found 15493 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0002 ----------------------- | Etotal =66747.288 grad(E)=221.945 E(BOND)=5724.774 E(VDW )=7624.909 | | E(CDIH)=3246.996 E(NOE )=49671.763 E(PLAN)=478.846 | ------------------------------------------------------------------------------- NBONDS: found 15585 intra-atom interactions NBONDS: found 15663 intra-atom interactions NBONDS: found 15719 intra-atom interactions --------------- cycle= 30 ------ stepsize= 0.0002 ----------------------- | Etotal =47824.415 grad(E)=140.139 E(BOND)=2362.719 E(VDW )=5670.034 | | E(CDIH)=2461.430 E(NOE )=37024.597 E(PLAN)=305.636 | ------------------------------------------------------------------------------- NBONDS: found 15767 intra-atom interactions --------------- cycle= 40 ------ stepsize= 0.0002 ----------------------- | Etotal =37733.331 grad(E)=99.787 E(BOND)=1781.311 E(VDW )=4723.361 | | E(CDIH)=2194.479 E(NOE )=28770.589 E(PLAN)=263.590 | ------------------------------------------------------------------------------- NBONDS: found 15763 intra-atom interactions --------------- cycle= 50 ------ stepsize= 0.0000 ----------------------- | Etotal =32700.246 grad(E)=88.235 E(BOND)=1258.084 E(VDW )=3650.291 | | E(CDIH)=2544.698 E(NOE )=24971.963 E(PLAN)=275.210 | ------------------------------------------------------------------------------- NBONDS: found 15668 intra-atom interactions NBONDS: found 15626 intra-atom interactions --------------- cycle= 60 ------ stepsize= 0.0000 ----------------------- | Etotal =27523.932 grad(E)=75.232 E(BOND)=1069.758 E(VDW )=2821.104 | | E(CDIH)=1811.928 E(NOE )=21505.214 E(PLAN)=315.928 | ------------------------------------------------------------------------------- NBONDS: found 15535 intra-atom interactions --------------- cycle= 70 ------ stepsize= 0.0001 ----------------------- | Etotal =23631.377 grad(E)=56.150 E(BOND)=1004.388 E(VDW )=2678.160 | | E(CDIH)=1677.936 E(NOE )=17942.955 E(PLAN)=327.938 | ------------------------------------------------------------------------------- NBONDS: found 15474 intra-atom interactions NBONDS: found 15397 intra-atom interactions --------------- cycle= 80 ------ stepsize= 0.0001 ----------------------- | Etotal =20121.606 grad(E)=70.943 E(BOND)=812.156 E(VDW )=2325.635 | | E(CDIH)=1550.927 E(NOE )=15115.567 E(PLAN)=317.321 | ------------------------------------------------------------------------------- NBONDS: found 15357 intra-atom interactions NBONDS: found 15228 intra-atom interactions NBONDS: found 15343 intra-atom interactions --------------- cycle= 90 ------ stepsize= 0.0000 ----------------------- | Etotal =18065.303 grad(E)=57.643 E(BOND)=529.648 E(VDW )=1718.733 | | E(CDIH)=1535.821 E(NOE )=13956.715 E(PLAN)=324.386 | ------------------------------------------------------------------------------- NBONDS: found 15265 intra-atom interactions --------------- cycle= 100 ------ stepsize= 0.0000 ----------------------- | Etotal =16225.447 grad(E)=43.469 E(BOND)=478.682 E(VDW )=1412.625 | | E(CDIH)=1237.969 E(NOE )=12802.923 E(PLAN)=293.247 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= 0.0000 ----------------------- | Etotal =16131.409 grad(E)=54.019 E(BOND)=409.243 E(VDW )=1395.365 | | E(CDIH)=1376.135 E(NOE )=12662.311 E(PLAN)=288.355 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= 0.0000 ----------------------- | Etotal =15966.719 grad(E)=32.310 E(BOND)=409.195 E(VDW )=1395.460 | | E(CDIH)=1210.817 E(NOE )=12662.872 E(PLAN)=288.375 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= 0.0000 ----------------------- | Etotal =16132.022 grad(E)=54.058 E(BOND)=409.197 E(VDW )=1395.457 | | E(CDIH)=1376.135 E(NOE )=12662.858 E(PLAN)=288.374 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= 0.0000 ----------------------- | Etotal =15966.704 grad(E)=32.310 E(BOND)=409.196 E(VDW )=1395.458 | | E(CDIH)=1210.815 E(NOE )=12662.861 E(PLAN)=288.374 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0000 ----------------------- | Etotal =16132.023 grad(E)=54.058 E(BOND)=409.196 E(VDW )=1395.458 | | E(CDIH)=1376.135 E(NOE )=12662.860 E(PLAN)=288.374 | ------------------------------------------------------------------------------- %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 15226 intra-atom interactions NBONDS: found 15174 intra-atom interactions --------------- cycle= 10 ------ stepsize= 0.0001 ----------------------- | Etotal =125249.331 grad(E)=377.913 E(BOND)=17034.774 E(ANGL)=84428.277 | | E(VDW )=3259.919 E(CDIH)=2646.273 E(NOE )=17373.081 E(PLAN)=507.007 | ------------------------------------------------------------------------------- NBONDS: found 15100 intra-atom interactions NBONDS: found 15050 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0001 ----------------------- | Etotal =83063.627 grad(E)=184.567 E(BOND)=6076.688 E(ANGL)=45550.646 | | E(VDW )=3830.301 E(CDIH)=3365.927 E(NOE )=23678.448 E(PLAN)=561.618 | ------------------------------------------------------------------------------- NBONDS: found 14976 intra-atom interactions NBONDS: found 14941 intra-atom interactions --------------- cycle= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =65815.512 grad(E)=142.549 E(BOND)=3786.799 E(ANGL)=29773.369 | | E(VDW )=3250.358 E(CDIH)=3664.514 E(NOE )=24763.908 E(PLAN)=576.564 | ------------------------------------------------------------------------------- NBONDS: found 14831 intra-atom interactions NBONDS: found 14769 intra-atom interactions --------------- cycle= 40 ------ stepsize= 0.0001 ----------------------- | Etotal =55423.507 grad(E)=116.073 E(BOND)=3007.327 E(ANGL)=21740.198 | | E(VDW )=3068.971 E(CDIH)=3805.700 E(NOE )=23242.600 E(PLAN)=558.710 | ------------------------------------------------------------------------------- NBONDS: found 14722 intra-atom interactions --------------- cycle= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =49675.171 grad(E)=82.590 E(BOND)=2549.702 E(ANGL)=18648.009 | | E(VDW )=2889.279 E(CDIH)=3872.406 E(NOE )=21164.114 E(PLAN)=551.661 | ------------------------------------------------------------------------------- NBONDS: found 14581 intra-atom interactions --------------- cycle= 60 ------ stepsize= 0.0001 ----------------------- | Etotal =46416.843 grad(E)=61.298 E(BOND)=2306.490 E(ANGL)=16796.477 | | E(VDW )=2747.484 E(CDIH)=3641.980 E(NOE )=20377.401 E(PLAN)=547.011 | ------------------------------------------------------------------------------- NBONDS: found 14455 intra-atom interactions --------------- cycle= 70 ------ stepsize= 0.0001 ----------------------- | Etotal =43879.650 grad(E)=71.025 E(BOND)=1906.192 E(ANGL)=15434.782 | | E(VDW )=2347.465 E(CDIH)=3613.750 E(NOE )=20006.713 E(PLAN)=570.750 | ------------------------------------------------------------------------------- NBONDS: found 14368 intra-atom interactions NBONDS: found 14270 intra-atom interactions NBONDS: found 14173 intra-atom interactions --------------- cycle= 80 ------ stepsize= 0.0001 ----------------------- | Etotal =40788.725 grad(E)=71.345 E(BOND)=1910.937 E(ANGL)=13156.958 | | E(VDW )=1837.119 E(CDIH)=3633.658 E(NOE )=19644.221 E(PLAN)=605.832 | ------------------------------------------------------------------------------- NBONDS: found 14078 intra-atom interactions --------------- cycle= 90 ------ stepsize= 0.0001 ----------------------- | Etotal =38246.307 grad(E)=69.073 E(BOND)=1715.684 E(ANGL)=11672.118 | | E(VDW )=1688.226 E(CDIH)=3636.978 E(NOE )=18933.332 E(PLAN)=599.970 | ------------------------------------------------------------------------------- NBONDS: found 13923 intra-atom interactions --------------- cycle= 100 ------ stepsize= 0.0001 ----------------------- | Etotal =36391.599 grad(E)=47.348 E(BOND)=1473.414 E(ANGL)=10722.000 | | E(VDW )=1606.853 E(CDIH)=3591.203 E(NOE )=18396.599 E(PLAN)=601.530 | ------------------------------------------------------------------------------- NBONDS: found 13871 intra-atom interactions --------------- cycle= 110 ------ stepsize= 0.0001 ----------------------- | Etotal =34974.589 grad(E)=55.186 E(BOND)=1349.006 E(ANGL)=10051.834 | | E(VDW )=1499.191 E(CDIH)=3562.724 E(NOE )=17905.833 E(PLAN)=606.000 | ------------------------------------------------------------------------------- NBONDS: found 13755 intra-atom interactions NBONDS: found 13685 intra-atom interactions --------------- cycle= 120 ------ stepsize= 0.0001 ----------------------- | Etotal =33104.825 grad(E)=65.316 E(BOND)=1427.255 E(ANGL)=8641.231 | | E(VDW )=1444.519 E(CDIH)=3522.794 E(NOE )=17468.361 E(PLAN)=600.664 | ------------------------------------------------------------------------------- NBONDS: found 13628 intra-atom interactions --------------- cycle= 130 ------ stepsize= 0.0001 ----------------------- | Etotal =31999.291 grad(E)=38.765 E(BOND)=1320.163 E(ANGL)=8267.058 | | E(VDW )=1379.892 E(CDIH)=3432.714 E(NOE )=16998.124 E(PLAN)=601.341 | ------------------------------------------------------------------------------- NBONDS: found 13538 intra-atom interactions --------------- cycle= 140 ------ stepsize= 0.0001 ----------------------- | Etotal =31300.247 grad(E)=30.625 E(BOND)=1287.280 E(ANGL)=8001.763 | | E(VDW )=1353.315 E(CDIH)=3359.816 E(NOE )=16701.205 E(PLAN)=596.866 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0001 ----------------------- | Etotal =30476.174 grad(E)=38.299 E(BOND)=1221.332 E(ANGL)=7869.229 | | E(VDW )=1299.840 E(CDIH)=3269.814 E(NOE )=16228.043 E(PLAN)=587.916 | ------------------------------------------------------------------------------- NBONDS: found 13471 intra-atom interactions --------------- cycle= 160 ------ stepsize= 0.0001 ----------------------- | Etotal =29829.797 grad(E)=28.143 E(BOND)=1184.806 E(ANGL)=7684.288 | | E(VDW )=1291.354 E(CDIH)=3177.960 E(NOE )=15904.557 E(PLAN)=586.833 | ------------------------------------------------------------------------------- NBONDS: found 13326 intra-atom interactions --------------- cycle= 170 ------ stepsize= 0.0001 ----------------------- | Etotal =29222.882 grad(E)=24.828 E(BOND)=1159.776 E(ANGL)=7700.248 | | E(VDW )=1302.759 E(CDIH)=3104.756 E(NOE )=15360.195 E(PLAN)=595.148 | ------------------------------------------------------------------------------- NBONDS: found 13195 intra-atom interactions --------------- cycle= 180 ------ stepsize= 0.0001 ----------------------- | Etotal =28774.993 grad(E)=25.575 E(BOND)=1135.586 E(ANGL)=7648.081 | | E(VDW )=1312.932 E(CDIH)=3061.859 E(NOE )=15016.279 E(PLAN)=600.255 | ------------------------------------------------------------------------------- NBONDS: found 13078 intra-atom interactions --------------- cycle= 190 ------ stepsize= 0.0001 ----------------------- | Etotal =28209.705 grad(E)=25.746 E(BOND)=1111.650 E(ANGL)=7533.677 | | E(VDW )=1348.697 E(CDIH)=3018.209 E(NOE )=14600.983 E(PLAN)=596.490 | ------------------------------------------------------------------------------- NBONDS: found 13020 intra-atom interactions --------------- cycle= 200 ------ stepsize= 0.0001 ----------------------- | Etotal =27686.107 grad(E)=29.828 E(BOND)=1108.317 E(ANGL)=7395.025 | | E(VDW )=1338.297 E(CDIH)=2997.176 E(NOE )=14274.119 E(PLAN)=573.174 | ------------------------------------------------------------------------------- NBONDS: found 12916 intra-atom interactions --------------- cycle= 210 ------ stepsize= 0.0001 ----------------------- | Etotal =27249.942 grad(E)=28.025 E(BOND)=1085.921 E(ANGL)=7298.279 | | E(VDW )=1338.355 E(CDIH)=2960.757 E(NOE )=14022.802 E(PLAN)=543.828 | ------------------------------------------------------------------------------- --------------- cycle= 220 ------ stepsize= 0.0001 ----------------------- | Etotal =26805.810 grad(E)=30.551 E(BOND)=1067.774 E(ANGL)=7227.123 | | E(VDW )=1347.707 E(CDIH)=2876.601 E(NOE )=13770.312 E(PLAN)=516.294 | ------------------------------------------------------------------------------- NBONDS: found 12874 intra-atom interactions --------------- cycle= 230 ------ stepsize= 0.0001 ----------------------- | Etotal =26422.988 grad(E)=25.689 E(BOND)=1004.839 E(ANGL)=7153.681 | | E(VDW )=1279.377 E(CDIH)=2830.227 E(NOE )=13660.184 E(PLAN)=494.679 | ------------------------------------------------------------------------------- NBONDS: found 12847 intra-atom interactions --------------- cycle= 240 ------ stepsize= 0.0001 ----------------------- | Etotal =26180.423 grad(E)=17.877 E(BOND)=1001.875 E(ANGL)=7172.731 | | E(VDW )=1193.662 E(CDIH)=2804.828 E(NOE )=13528.115 E(PLAN)=479.212 | ------------------------------------------------------------------------------- NBONDS: found 12789 intra-atom interactions --------------- cycle= 250 ------ stepsize= 0.0001 ----------------------- | Etotal =25757.272 grad(E)=27.390 E(BOND)=957.797 E(ANGL)=7061.387 | | E(VDW )=1172.514 E(CDIH)=2790.834 E(NOE )=13311.079 E(PLAN)=463.662 | ------------------------------------------------------------------------------- NBONDS: found 12773 intra-atom interactions --------------- cycle= 260 ------ stepsize= 0.0001 ----------------------- | Etotal =25443.309 grad(E)=19.304 E(BOND)=940.696 E(ANGL)=6925.227 | | E(VDW )=1157.213 E(CDIH)=2793.978 E(NOE )=13171.879 E(PLAN)=454.316 | ------------------------------------------------------------------------------- NBONDS: found 12754 intra-atom interactions --------------- cycle= 270 ------ stepsize= 0.0001 ----------------------- | Etotal =25218.250 grad(E)=19.534 E(BOND)=930.280 E(ANGL)=6934.456 | | E(VDW )=1105.013 E(CDIH)=2796.756 E(NOE )=13010.465 E(PLAN)=441.280 | ------------------------------------------------------------------------------- --------------- cycle= 280 ------ stepsize= 0.0001 ----------------------- | Etotal =25011.401 grad(E)=19.324 E(BOND)=900.558 E(ANGL)=6915.434 | | E(VDW )=1066.532 E(CDIH)=2812.434 E(NOE )=12893.515 E(PLAN)=422.929 | ------------------------------------------------------------------------------- NBONDS: found 12722 intra-atom interactions --------------- cycle= 290 ------ stepsize= 0.0001 ----------------------- | Etotal =24745.471 grad(E)=20.842 E(BOND)=865.805 E(ANGL)=6844.745 | | E(VDW )=1034.989 E(CDIH)=2822.436 E(NOE )=12765.643 E(PLAN)=411.854 | ------------------------------------------------------------------------------- --------------- cycle= 300 ------ stepsize= 0.0001 ----------------------- | Etotal =24538.888 grad(E)=16.727 E(BOND)=856.043 E(ANGL)=6788.359 | | E(VDW )=1003.944 E(CDIH)=2830.796 E(NOE )=12646.519 E(PLAN)=413.227 | ------------------------------------------------------------------------------- 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= 667548348. ASSVEL: maxwell distribution CENMAS: Information about center of free masses position [A] : -0.00003 -0.00001 -0.00002 velocity [A/ps] : -0.34203 0.14529 -0.19422 ang. mom. [amu A/ps] : 10989.10057-289323.16111 -1103.02226 kin. ener. [Kcal/mol] : 14.22423 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00003 -0.00001 -0.00002 velocity [A/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 12713 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=35991.137 E(kin)=5844.992 temperature=2896.439 | | Etotal =30146.145 grad(E)=87.711 E(BOND)=85.604 E(ANGL)=678.836 | | E(DIHE)=0.000 E(IMPR)=12487.219 E(VDW )=1003.944 E(CDIH)=2830.796 | | E(NOE )=12646.519 E(PLAN)=413.227 | ------------------------------------------------------------------------------- NBONDS: found 12688 intra-atom interactions NBONDS: found 12735 intra-atom interactions NBONDS: found 12699 intra-atom interactions NBONDS: found 12689 intra-atom interactions NBONDS: found 12605 intra-atom interactions NBONDS: found 12552 intra-atom interactions NBONDS: found 12516 intra-atom interactions NBONDS: found 12421 intra-atom interactions NBONDS: found 12428 intra-atom interactions NBONDS: found 12390 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=33116.004 E(kin)=6783.745 temperature=3361.631 | | Etotal =26332.258 grad(E)=73.325 E(BOND)=3017.016 E(ANGL)=5424.303 | | E(DIHE)=0.000 E(IMPR)=6584.192 E(VDW )=479.022 E(CDIH)=1746.194 | | E(NOE )=8778.530 E(PLAN)=303.002 | ------------------------------------------------------------------------------- NBONDS: found 12421 intra-atom interactions NBONDS: found 12459 intra-atom interactions NBONDS: found 12433 intra-atom interactions NBONDS: found 12409 intra-atom interactions NBONDS: found 12347 intra-atom interactions NBONDS: found 12304 intra-atom interactions NBONDS: found 12300 intra-atom interactions NBONDS: found 12294 intra-atom interactions NBONDS: found 12271 intra-atom interactions NBONDS: found 12257 intra-atom interactions NBONDS: found 12268 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=30673.241 E(kin)=6287.564 temperature=3115.752 | | Etotal =24385.678 grad(E)=69.352 E(BOND)=3142.332 E(ANGL)=4909.798 | | E(DIHE)=0.000 E(IMPR)=6086.624 E(VDW )=431.748 E(CDIH)=1674.942 | | E(NOE )=7807.806 E(PLAN)=332.428 | ------------------------------------------------------------------------------- NBONDS: found 12250 intra-atom interactions NBONDS: found 12210 intra-atom interactions NBONDS: found 12202 intra-atom interactions NBONDS: found 12184 intra-atom interactions NBONDS: found 12193 intra-atom interactions NBONDS: found 12178 intra-atom interactions NBONDS: found 12118 intra-atom interactions NBONDS: found 12066 intra-atom interactions NBONDS: found 12036 intra-atom interactions NBONDS: found 12012 intra-atom interactions NBONDS: found 11955 intra-atom interactions NBONDS: found 11944 intra-atom interactions NBONDS: found 11935 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=29070.434 E(kin)=6381.958 temperature=3162.528 | | Etotal =22688.476 grad(E)=66.060 E(BOND)=2932.447 E(ANGL)=4508.326 | | E(DIHE)=0.000 E(IMPR)=5378.551 E(VDW )=311.626 E(CDIH)=1440.501 | | E(NOE )=7814.640 E(PLAN)=302.385 | ------------------------------------------------------------------------------- NBONDS: found 11918 intra-atom interactions NBONDS: found 11856 intra-atom interactions NBONDS: found 11819 intra-atom interactions NBONDS: found 11809 intra-atom interactions NBONDS: found 11813 intra-atom interactions NBONDS: found 11798 intra-atom interactions NBONDS: found 11801 intra-atom interactions NBONDS: found 11823 intra-atom interactions NBONDS: found 11800 intra-atom interactions NBONDS: found 11873 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=28028.145 E(kin)=6269.080 temperature=3106.592 | | Etotal =21759.065 grad(E)=67.265 E(BOND)=2575.067 E(ANGL)=4560.597 | | E(DIHE)=0.000 E(IMPR)=5257.378 E(VDW )=412.770 E(CDIH)=1464.374 | | E(NOE )=7281.719 E(PLAN)=207.160 | ------------------------------------------------------------------------------- NBONDS: found 11820 intra-atom interactions NBONDS: found 11781 intra-atom interactions NBONDS: found 11803 intra-atom interactions NBONDS: found 11786 intra-atom interactions NBONDS: found 11750 intra-atom interactions NBONDS: found 11713 intra-atom interactions NBONDS: found 11612 intra-atom interactions NBONDS: found 11565 intra-atom interactions NBONDS: found 11539 intra-atom interactions NBONDS: found 11474 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=28314.064 E(kin)=6890.465 temperature=3414.515 | | Etotal =21423.599 grad(E)=69.125 E(BOND)=2572.526 E(ANGL)=4128.211 | | E(DIHE)=0.000 E(IMPR)=5755.531 E(VDW )=335.979 E(CDIH)=1273.073 | | E(NOE )=7163.054 E(PLAN)=195.227 | ------------------------------------------------------------------------------- NBONDS: found 11465 intra-atom interactions NBONDS: found 11505 intra-atom interactions NBONDS: found 11497 intra-atom interactions NBONDS: found 11491 intra-atom interactions NBONDS: found 11454 intra-atom interactions NBONDS: found 11478 intra-atom interactions NBONDS: found 11503 intra-atom interactions NBONDS: found 11534 intra-atom interactions NBONDS: found 11529 intra-atom interactions NBONDS: found 11580 intra-atom interactions NBONDS: found 11532 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=27246.171 E(kin)=6094.214 temperature=3019.939 | | Etotal =21151.957 grad(E)=66.961 E(BOND)=2706.062 E(ANGL)=4097.521 | | E(DIHE)=0.000 E(IMPR)=5726.802 E(VDW )=371.007 E(CDIH)=1219.270 | | E(NOE )=6942.013 E(PLAN)=89.282 | ------------------------------------------------------------------------------- NBONDS: found 11496 intra-atom interactions NBONDS: found 11472 intra-atom interactions NBONDS: found 11491 intra-atom interactions NBONDS: found 11490 intra-atom interactions NBONDS: found 11535 intra-atom interactions NBONDS: found 11546 intra-atom interactions NBONDS: found 11585 intra-atom interactions NBONDS: found 11568 intra-atom interactions NBONDS: found 11641 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=27000.704 E(kin)=6119.398 temperature=3032.419 | | Etotal =20881.306 grad(E)=68.544 E(BOND)=2674.931 E(ANGL)=4181.276 | | E(DIHE)=0.000 E(IMPR)=5430.438 E(VDW )=383.305 E(CDIH)=1405.700 | | E(NOE )=6683.898 E(PLAN)=121.758 | ------------------------------------------------------------------------------- NBONDS: found 11689 intra-atom interactions NBONDS: found 11658 intra-atom interactions NBONDS: found 11708 intra-atom interactions NBONDS: found 11719 intra-atom interactions CENMAS: Information about center of free masses position [A] : -0.00003 -0.00001 -0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 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] : -0.00003 -0.00001 -0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00003 -0.00001 -0.00002 velocity [A/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 11684 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=39016.494 E(kin)=6169.021 temperature=3057.009 | | Etotal =32847.473 grad(E)=135.176 E(BOND)=5398.330 E(ANGL)=8448.194 | | E(DIHE)=0.000 E(IMPR)=10585.080 E(VDW )=363.972 E(CDIH)=1224.297 | | E(NOE )=6674.145 E(PLAN)=153.454 | ------------------------------------------------------------------------------- NBONDS: found 11691 intra-atom interactions NBONDS: found 11692 intra-atom interactions NBONDS: found 11653 intra-atom interactions NBONDS: found 11665 intra-atom interactions NBONDS: found 11691 intra-atom interactions NBONDS: found 11630 intra-atom interactions NBONDS: found 11575 intra-atom interactions NBONDS: found 11568 intra-atom interactions NBONDS: found 11595 intra-atom interactions NBONDS: found 11599 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=33943.954 E(kin)=6677.017 temperature=3308.742 | | Etotal =27266.937 grad(E)=93.421 E(BOND)=2934.409 E(ANGL)=5350.378 | | E(DIHE)=0.000 E(IMPR)=8660.235 E(VDW )=598.392 E(CDIH)=1508.263 | | E(NOE )=8007.949 E(PLAN)=207.311 | ------------------------------------------------------------------------------- NBONDS: found 11601 intra-atom interactions NBONDS: found 11580 intra-atom interactions NBONDS: found 11533 intra-atom interactions NBONDS: found 11504 intra-atom interactions NBONDS: found 11465 intra-atom interactions NBONDS: found 11441 intra-atom interactions NBONDS: found 11449 intra-atom interactions NBONDS: found 11480 intra-atom interactions NBONDS: found 11481 intra-atom interactions NBONDS: found 11513 intra-atom interactions NBONDS: found 11543 intra-atom interactions NBONDS: found 11554 intra-atom interactions NBONDS: found 11531 intra-atom interactions NBONDS: found 11522 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=34166.995 E(kin)=7066.688 temperature=3501.841 | | Etotal =27100.306 grad(E)=97.793 E(BOND)=3175.585 E(ANGL)=5881.592 | | E(DIHE)=0.000 E(IMPR)=8486.533 E(VDW )=376.456 E(CDIH)=1305.345 | | E(NOE )=7625.647 E(PLAN)=249.148 | ------------------------------------------------------------------------------- NBONDS: found 11538 intra-atom interactions NBONDS: found 11541 intra-atom interactions NBONDS: found 11547 intra-atom interactions NBONDS: found 11534 intra-atom interactions NBONDS: found 11544 intra-atom interactions NBONDS: found 11553 intra-atom interactions NBONDS: found 11545 intra-atom interactions NBONDS: found 11550 intra-atom interactions NBONDS: found 11544 intra-atom interactions NBONDS: found 11494 intra-atom interactions NBONDS: found 11484 intra-atom interactions NBONDS: found 11496 intra-atom interactions NBONDS: found 11494 intra-atom interactions NBONDS: found 11505 intra-atom interactions NBONDS: found 11515 intra-atom interactions NBONDS: found 11490 intra-atom interactions NBONDS: found 11507 intra-atom interactions NBONDS: found 11523 intra-atom interactions NBONDS: found 11521 intra-atom interactions NBONDS: found 11551 intra-atom interactions NBONDS: found 11527 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=32741.540 E(kin)=7014.042 temperature=3475.752 | | Etotal =25727.498 grad(E)=101.309 E(BOND)=2994.988 E(ANGL)=5419.427 | | E(DIHE)=0.000 E(IMPR)=8397.985 E(VDW )=596.190 E(CDIH)=1243.878 | | E(NOE )=6892.935 E(PLAN)=182.095 | ------------------------------------------------------------------------------- NBONDS: found 11552 intra-atom interactions NBONDS: found 11556 intra-atom interactions NBONDS: found 11535 intra-atom interactions NBONDS: found 11573 intra-atom interactions NBONDS: found 11561 intra-atom interactions NBONDS: found 11621 intra-atom interactions NBONDS: found 11656 intra-atom interactions NBONDS: found 11631 intra-atom interactions NBONDS: found 11657 intra-atom interactions NBONDS: found 11622 intra-atom interactions NBONDS: found 11694 intra-atom interactions NBONDS: found 11734 intra-atom interactions NBONDS: found 11793 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=31187.803 E(kin)=6400.628 temperature=3171.780 | | Etotal =24787.175 grad(E)=93.778 E(BOND)=2559.918 E(ANGL)=5148.193 | | E(DIHE)=0.000 E(IMPR)=7759.545 E(VDW )=701.690 E(CDIH)=1379.418 | | E(NOE )=7036.903 E(PLAN)=201.509 | ------------------------------------------------------------------------------- NBONDS: found 11874 intra-atom interactions NBONDS: found 11904 intra-atom interactions NBONDS: found 11899 intra-atom interactions NBONDS: found 11919 intra-atom interactions NBONDS: found 11938 intra-atom interactions NBONDS: found 11965 intra-atom interactions NBONDS: found 12029 intra-atom interactions NBONDS: found 12067 intra-atom interactions NBONDS: found 12108 intra-atom interactions NBONDS: found 12192 intra-atom interactions NBONDS: found 12184 intra-atom interactions NBONDS: found 12208 intra-atom interactions NBONDS: found 12200 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=30517.902 E(kin)=6126.521 temperature=3035.948 | | Etotal =24391.381 grad(E)=87.570 E(BOND)=2694.199 E(ANGL)=5262.475 | | E(DIHE)=0.000 E(IMPR)=7675.403 E(VDW )=715.106 E(CDIH)=1451.545 | | E(NOE )=6383.520 E(PLAN)=209.131 | ------------------------------------------------------------------------------- NBONDS: found 12267 intra-atom interactions NBONDS: found 12277 intra-atom interactions NBONDS: found 12267 intra-atom interactions NBONDS: found 12261 intra-atom interactions NBONDS: found 12255 intra-atom interactions NBONDS: found 12240 intra-atom interactions NBONDS: found 12213 intra-atom interactions NBONDS: found 12172 intra-atom interactions NBONDS: found 12149 intra-atom interactions NBONDS: found 12121 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=30872.517 E(kin)=6542.644 temperature=3242.155 | | Etotal =24329.873 grad(E)=89.656 E(BOND)=2364.395 E(ANGL)=5114.970 | | E(DIHE)=0.000 E(IMPR)=7584.714 E(VDW )=570.530 E(CDIH)=1315.672 | | E(NOE )=7183.325 E(PLAN)=196.267 | ------------------------------------------------------------------------------- NBONDS: found 12114 intra-atom interactions NBONDS: found 12078 intra-atom interactions NBONDS: found 12062 intra-atom interactions NBONDS: found 12074 intra-atom interactions NBONDS: found 12029 intra-atom interactions NBONDS: found 12015 intra-atom interactions NBONDS: found 12046 intra-atom interactions NBONDS: found 12059 intra-atom interactions NBONDS: found 12049 intra-atom interactions NBONDS: found 12085 intra-atom interactions NBONDS: found 12062 intra-atom interactions NBONDS: found 12046 intra-atom interactions NBONDS: found 12051 intra-atom interactions NBONDS: found 12052 intra-atom interactions NBONDS: found 12042 intra-atom interactions NBONDS: found 12040 intra-atom interactions NBONDS: found 12034 intra-atom interactions NBONDS: found 12044 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=32338.611 E(kin)=7836.626 temperature=3883.377 | | Etotal =24501.986 grad(E)=97.266 E(BOND)=2691.629 E(ANGL)=5273.112 | | E(DIHE)=0.000 E(IMPR)=7634.563 E(VDW )=551.204 E(CDIH)=1318.706 | | E(NOE )=6801.812 E(PLAN)=230.959 | ------------------------------------------------------------------------------- NBONDS: found 12022 intra-atom interactions NBONDS: found 12002 intra-atom interactions NBONDS: found 12015 intra-atom interactions NBONDS: found 12026 intra-atom interactions NBONDS: found 12062 intra-atom interactions NBONDS: found 12048 intra-atom interactions NBONDS: found 12050 intra-atom interactions NBONDS: found 12036 intra-atom interactions NBONDS: found 12016 intra-atom interactions NBONDS: found 11992 intra-atom interactions NBONDS: found 11996 intra-atom interactions CENMAS: Information about center of free masses position [A] : -0.00003 -0.00001 -0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 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] : -0.00003 -0.00001 -0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00003 -0.00001 -0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based 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 11996 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=38307.712 E(kin)=5881.989 temperature=2914.772 | | Etotal =32425.723 grad(E)=113.736 E(BOND)=3106.343 E(ANGL)=5471.495 | | E(DIHE)=0.000 E(IMPR)=14975.215 E(VDW )=346.101 E(CDIH)=1318.242 | | E(NOE )=6978.788 E(PLAN)=229.540 | ------------------------------------------------------------------------------- NBONDS: found 11981 intra-atom interactions NBONDS: found 12009 intra-atom interactions NBONDS: found 12007 intra-atom interactions NBONDS: found 12026 intra-atom interactions NBONDS: found 12064 intra-atom interactions NBONDS: found 12117 intra-atom interactions NBONDS: found 12153 intra-atom interactions NBONDS: found 12211 intra-atom interactions NBONDS: found 12220 intra-atom interactions NBONDS: found 12256 intra-atom interactions NBONDS: found 12309 intra-atom interactions NBONDS: found 12325 intra-atom interactions NBONDS: found 12398 intra-atom interactions NBONDS: found 12465 intra-atom interactions NBONDS: found 12511 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=33911.435 E(kin)=7863.580 temperature=3896.734 | | Etotal =26047.855 grad(E)=113.319 E(BOND)=3974.282 E(ANGL)=8076.468 | | E(DIHE)=0.000 E(IMPR)=3921.688 E(VDW )=431.485 E(CDIH)=1286.355 | | E(NOE )=8096.301 E(PLAN)=261.276 | ------------------------------------------------------------------------------- NBONDS: found 12555 intra-atom interactions NBONDS: found 12622 intra-atom interactions NBONDS: found 12653 intra-atom interactions NBONDS: found 12681 intra-atom interactions NBONDS: found 12711 intra-atom interactions NBONDS: found 12724 intra-atom interactions NBONDS: found 12729 intra-atom interactions NBONDS: found 12759 intra-atom interactions NBONDS: found 12777 intra-atom interactions NBONDS: found 12797 intra-atom interactions NBONDS: found 12887 intra-atom interactions NBONDS: found 12923 intra-atom interactions NBONDS: found 12963 intra-atom interactions NBONDS: found 13042 intra-atom interactions NBONDS: found 13072 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=29102.296 E(kin)=7307.071 temperature=3620.961 | | Etotal =21795.225 grad(E)=97.917 E(BOND)=3125.613 E(ANGL)=6682.083 | | E(DIHE)=0.000 E(IMPR)=1965.269 E(VDW )=502.124 E(CDIH)=1155.796 | | E(NOE )=8034.535 E(PLAN)=329.804 | ------------------------------------------------------------------------------- NBONDS: found 13088 intra-atom interactions NBONDS: found 13152 intra-atom interactions NBONDS: found 13172 intra-atom interactions NBONDS: found 13213 intra-atom interactions NBONDS: found 13239 intra-atom interactions NBONDS: found 13317 intra-atom interactions NBONDS: found 13348 intra-atom interactions NBONDS: found 13363 intra-atom interactions NBONDS: found 13405 intra-atom interactions NBONDS: found 13449 intra-atom interactions NBONDS: found 13491 intra-atom interactions NBONDS: found 13590 intra-atom interactions NBONDS: found 13648 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=27584.215 E(kin)=6495.371 temperature=3218.729 | | Etotal =21088.843 grad(E)=101.050 E(BOND)=3294.654 E(ANGL)=5907.809 | | E(DIHE)=0.000 E(IMPR)=2027.673 E(VDW )=515.751 E(CDIH)=1351.358 | | E(NOE )=7639.691 E(PLAN)=351.909 | ------------------------------------------------------------------------------- NBONDS: found 13684 intra-atom interactions NBONDS: found 13727 intra-atom interactions NBONDS: found 13717 intra-atom interactions NBONDS: found 13717 intra-atom interactions NBONDS: found 13658 intra-atom interactions NBONDS: found 13621 intra-atom interactions NBONDS: found 13578 intra-atom interactions NBONDS: found 13513 intra-atom interactions NBONDS: found 13588 intra-atom interactions NBONDS: found 13580 intra-atom interactions NBONDS: found 13551 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=28650.113 E(kin)=7160.410 temperature=3548.284 | | Etotal =21489.703 grad(E)=112.793 E(BOND)=3196.827 E(ANGL)=6388.927 | | E(DIHE)=0.000 E(IMPR)=2345.877 E(VDW )=503.923 E(CDIH)=1292.542 | | E(NOE )=7479.159 E(PLAN)=282.448 | ------------------------------------------------------------------------------- NBONDS: found 13543 intra-atom interactions NBONDS: found 13529 intra-atom interactions NBONDS: found 13512 intra-atom interactions NBONDS: found 13502 intra-atom interactions NBONDS: found 13507 intra-atom interactions NBONDS: found 13507 intra-atom interactions NBONDS: found 13485 intra-atom interactions NBONDS: found 13481 intra-atom interactions NBONDS: found 13499 intra-atom interactions NBONDS: found 13504 intra-atom interactions NBONDS: found 13503 intra-atom interactions NBONDS: found 13519 intra-atom interactions NBONDS: found 13515 intra-atom interactions NBONDS: found 13517 intra-atom interactions NBONDS: found 13509 intra-atom interactions NBONDS: found 13507 intra-atom interactions NBONDS: found 13480 intra-atom interactions NBONDS: found 13493 intra-atom interactions NBONDS: found 13493 intra-atom interactions NBONDS: found 13463 intra-atom interactions NBONDS: found 13476 intra-atom interactions NBONDS: found 13457 intra-atom interactions NBONDS: found 13444 intra-atom interactions NBONDS: found 13475 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=28412.899 E(kin)=6970.304 temperature=3454.078 | | Etotal =21442.595 grad(E)=110.549 E(BOND)=3579.853 E(ANGL)=6017.188 | | E(DIHE)=0.000 E(IMPR)=2405.751 E(VDW )=485.889 E(CDIH)=1141.658 | | E(NOE )=7459.412 E(PLAN)=352.845 | ------------------------------------------------------------------------------- NBONDS: found 13505 intra-atom interactions NBONDS: found 13539 intra-atom interactions NBONDS: found 13595 intra-atom interactions NBONDS: found 13618 intra-atom interactions NBONDS: found 13607 intra-atom interactions NBONDS: found 13569 intra-atom interactions NBONDS: found 13590 intra-atom interactions NBONDS: found 13618 intra-atom interactions NBONDS: found 13591 intra-atom interactions NBONDS: found 13587 intra-atom interactions NBONDS: found 13580 intra-atom interactions NBONDS: found 13592 intra-atom interactions NBONDS: found 13591 intra-atom interactions NBONDS: found 13569 intra-atom interactions NBONDS: found 13591 intra-atom interactions NBONDS: found 13590 intra-atom interactions NBONDS: found 13553 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=27289.080 E(kin)=6606.584 temperature=3273.840 | | Etotal =20682.496 grad(E)=114.057 E(BOND)=3229.194 E(ANGL)=6231.977 | | E(DIHE)=0.000 E(IMPR)=1955.977 E(VDW )=477.883 E(CDIH)=1032.091 | | E(NOE )=7534.550 E(PLAN)=220.825 | ------------------------------------------------------------------------------- NBONDS: found 13542 intra-atom interactions NBONDS: found 13477 intra-atom interactions NBONDS: found 13470 intra-atom interactions NBONDS: found 13489 intra-atom interactions NBONDS: found 13505 intra-atom interactions NBONDS: found 13507 intra-atom interactions NBONDS: found 13608 intra-atom interactions NBONDS: found 13660 intra-atom interactions NBONDS: found 13645 intra-atom interactions NBONDS: found 13646 intra-atom interactions NBONDS: found 13607 intra-atom interactions NBONDS: found 13629 intra-atom interactions NBONDS: found 13634 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=26668.819 E(kin)=6370.101 temperature=3156.653 | | Etotal =20298.717 grad(E)=103.865 E(BOND)=3155.816 E(ANGL)=5744.257 | | E(DIHE)=0.000 E(IMPR)=1944.612 E(VDW )=499.481 E(CDIH)=1151.630 | | E(NOE )=7516.036 E(PLAN)=286.885 | ------------------------------------------------------------------------------- NBONDS: found 13677 intra-atom interactions NBONDS: found 13719 intra-atom interactions NBONDS: found 13757 intra-atom interactions NBONDS: found 13782 intra-atom interactions NBONDS: found 13767 intra-atom interactions NBONDS: found 13745 intra-atom interactions CENMAS: Information about center of free masses position [A] : -0.00003 -0.00001 -0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 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] : -0.00003 -0.00001 -0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00003 -0.00001 -0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 12459 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=36998.854 E(kin)=6404.177 temperature=3173.538 | | Etotal =30594.678 grad(E)=195.202 E(BOND)=5774.742 E(ANGL)=12205.863 | | E(DIHE)=0.000 E(IMPR)=3787.186 E(VDW )=96.033 E(CDIH)=1079.009 | | E(NOE )=7365.623 E(PLAN)=286.222 | ------------------------------------------------------------------------------- NBONDS: found 12525 intra-atom interactions NBONDS: found 12649 intra-atom interactions NBONDS: found 12724 intra-atom interactions NBONDS: found 12806 intra-atom interactions NBONDS: found 12839 intra-atom interactions NBONDS: found 12899 intra-atom interactions NBONDS: found 12934 intra-atom interactions NBONDS: found 12943 intra-atom interactions NBONDS: found 12954 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=31702.304 E(kin)=6574.134 temperature=3257.760 | | Etotal =25128.170 grad(E)=140.421 E(BOND)=3478.140 E(ANGL)=7966.016 | | E(DIHE)=0.000 E(IMPR)=2369.547 E(VDW )=104.529 E(CDIH)=1316.578 | | E(NOE )=9534.189 E(PLAN)=359.171 | ------------------------------------------------------------------------------- NBONDS: found 12950 intra-atom interactions NBONDS: found 12920 intra-atom interactions NBONDS: found 12898 intra-atom interactions NBONDS: found 12886 intra-atom interactions NBONDS: found 12837 intra-atom interactions NBONDS: found 12832 intra-atom interactions NBONDS: found 12873 intra-atom interactions NBONDS: found 12884 intra-atom interactions NBONDS: found 12874 intra-atom interactions NBONDS: found 12907 intra-atom interactions NBONDS: found 12913 intra-atom interactions NBONDS: found 12909 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=30472.977 E(kin)=5948.656 temperature=2947.809 | | Etotal =24524.322 grad(E)=143.413 E(BOND)=3394.932 E(ANGL)=7805.050 | | E(DIHE)=0.000 E(IMPR)=1903.450 E(VDW )=101.814 E(CDIH)=1335.782 | | E(NOE )=9694.091 E(PLAN)=289.202 | ------------------------------------------------------------------------------- NBONDS: found 12837 intra-atom interactions NBONDS: found 12795 intra-atom interactions NBONDS: found 12767 intra-atom interactions NBONDS: found 12806 intra-atom interactions NBONDS: found 12885 intra-atom interactions NBONDS: found 12884 intra-atom interactions NBONDS: found 12924 intra-atom interactions NBONDS: found 12966 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=30336.852 E(kin)=5952.954 temperature=2949.939 | | Etotal =24383.898 grad(E)=134.386 E(BOND)=3050.130 E(ANGL)=7191.808 | | E(DIHE)=0.000 E(IMPR)=2080.960 E(VDW )=105.778 E(CDIH)=1411.758 | | E(NOE )=10179.728 E(PLAN)=363.736 | ------------------------------------------------------------------------------- NBONDS: found 13022 intra-atom interactions NBONDS: found 13089 intra-atom interactions NBONDS: found 13157 intra-atom interactions NBONDS: found 13148 intra-atom interactions NBONDS: found 13125 intra-atom interactions NBONDS: found 13108 intra-atom interactions NBONDS: found 13122 intra-atom interactions NBONDS: found 13139 intra-atom interactions NBONDS: found 13173 intra-atom interactions NBONDS: found 13239 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=30375.829 E(kin)=6109.768 temperature=3027.647 | | Etotal =24266.061 grad(E)=138.753 E(BOND)=3161.728 E(ANGL)=7461.677 | | E(DIHE)=0.000 E(IMPR)=2030.577 E(VDW )=112.899 E(CDIH)=1617.707 | | E(NOE )=9598.640 E(PLAN)=282.833 | ------------------------------------------------------------------------------- NBONDS: found 13252 intra-atom interactions NBONDS: found 13285 intra-atom interactions NBONDS: found 13311 intra-atom interactions NBONDS: found 13398 intra-atom interactions NBONDS: found 13430 intra-atom interactions NBONDS: found 13489 intra-atom interactions NBONDS: found 13599 intra-atom interactions NBONDS: found 13657 intra-atom interactions NBONDS: found 13791 intra-atom interactions NBONDS: found 13890 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=30009.232 E(kin)=5903.576 temperature=2925.470 | | Etotal =24105.656 grad(E)=137.638 E(BOND)=3173.799 E(ANGL)=7337.818 | | E(DIHE)=0.000 E(IMPR)=1663.650 E(VDW )=118.239 E(CDIH)=1611.292 | | E(NOE )=9928.266 E(PLAN)=272.592 | ------------------------------------------------------------------------------- NBONDS: found 13969 intra-atom interactions NBONDS: found 14084 intra-atom interactions NBONDS: found 14165 intra-atom interactions NBONDS: found 14264 intra-atom interactions NBONDS: found 14250 intra-atom interactions NBONDS: found 14243 intra-atom interactions NBONDS: found 14175 intra-atom interactions NBONDS: found 14186 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=30019.713 E(kin)=6160.752 temperature=3052.912 | | Etotal =23858.961 grad(E)=140.601 E(BOND)=2990.689 E(ANGL)=7824.750 | | E(DIHE)=0.000 E(IMPR)=1731.053 E(VDW )=122.023 E(CDIH)=1636.231 | | E(NOE )=9295.020 E(PLAN)=259.193 | ------------------------------------------------------------------------------- NBONDS: found 14236 intra-atom interactions NBONDS: found 14204 intra-atom interactions NBONDS: found 14193 intra-atom interactions NBONDS: found 14162 intra-atom interactions NBONDS: found 14191 intra-atom interactions NBONDS: found 14282 intra-atom interactions NBONDS: found 14284 intra-atom interactions NBONDS: found 14303 intra-atom interactions NBONDS: found 14361 intra-atom interactions NBONDS: found 14411 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=29960.619 E(kin)=6119.354 temperature=3032.397 | | Etotal =23841.265 grad(E)=131.589 E(BOND)=3203.837 E(ANGL)=7411.634 | | E(DIHE)=0.000 E(IMPR)=1910.614 E(VDW )=121.818 E(CDIH)=1591.815 | | E(NOE )=9339.820 E(PLAN)=261.728 | ------------------------------------------------------------------------------- NBONDS: found 14454 intra-atom interactions NBONDS: found 14550 intra-atom interactions NBONDS: found 14644 intra-atom interactions NBONDS: found 14732 intra-atom interactions NBONDS: found 14748 intra-atom interactions NBONDS: found 14779 intra-atom interactions NBONDS: found 14782 intra-atom interactions NBONDS: found 14846 intra-atom interactions --------------- step= 800 at 1.60000 ps -------------------------------- | E(kin)+E(total)=30238.081 E(kin)=6300.553 temperature=3122.188 | | Etotal =23937.528 grad(E)=141.620 E(BOND)=3295.081 E(ANGL)=7121.249 | | E(DIHE)=0.000 E(IMPR)=1939.436 E(VDW )=125.652 E(CDIH)=1618.130 | | E(NOE )=9487.519 E(PLAN)=350.462 | ------------------------------------------------------------------------------- NBONDS: found 14883 intra-atom interactions NBONDS: found 14924 intra-atom interactions NBONDS: found 14957 intra-atom interactions NBONDS: found 14974 intra-atom interactions NBONDS: found 14922 intra-atom interactions NBONDS: found 14945 intra-atom interactions NBONDS: found 14928 intra-atom interactions NBONDS: found 14936 intra-atom interactions NBONDS: found 14963 intra-atom interactions --------------- step= 900 at 1.80000 ps -------------------------------- | E(kin)+E(total)=30001.244 E(kin)=6173.124 temperature=3059.042 | | Etotal =23828.119 grad(E)=139.455 E(BOND)=3085.676 E(ANGL)=7020.216 | | E(DIHE)=0.000 E(IMPR)=1951.724 E(VDW )=126.267 E(CDIH)=1582.418 | | E(NOE )=9776.180 E(PLAN)=285.639 | ------------------------------------------------------------------------------- NBONDS: found 15040 intra-atom interactions NBONDS: found 14905 intra-atom interactions NBONDS: found 14872 intra-atom interactions NBONDS: found 14764 intra-atom interactions NBONDS: found 14692 intra-atom interactions NBONDS: found 14657 intra-atom interactions NBONDS: found 14623 intra-atom interactions NBONDS: found 14595 intra-atom interactions --------------- step= 1000 at 2.00000 ps -------------------------------- | E(kin)+E(total)=30040.861 E(kin)=6094.621 temperature=3020.140 | | Etotal =23946.240 grad(E)=146.867 E(BOND)=2984.916 E(ANGL)=7029.106 | | E(DIHE)=0.000 E(IMPR)=1888.391 E(VDW )=125.044 E(CDIH)=1645.608 | | E(NOE )=9892.733 E(PLAN)=380.443 | ------------------------------------------------------------------------------- NBONDS: found 14531 intra-atom interactions NBONDS: found 14508 intra-atom interactions NBONDS: found 14441 intra-atom interactions NBONDS: found 14333 intra-atom interactions NBONDS: found 14346 intra-atom interactions NBONDS: found 14258 intra-atom interactions NBONDS: found 14251 intra-atom interactions NBONDS: found 14260 intra-atom interactions --------------- step= 1100 at 2.20000 ps -------------------------------- | E(kin)+E(total)=29974.912 E(kin)=5640.527 temperature=2795.118 | | Etotal =24334.385 grad(E)=153.763 E(BOND)=3458.519 E(ANGL)=7317.277 | | E(DIHE)=0.000 E(IMPR)=1717.748 E(VDW )=121.261 E(CDIH)=1538.581 | | E(NOE )=9791.541 E(PLAN)=389.458 | ------------------------------------------------------------------------------- NBONDS: found 14261 intra-atom interactions NBONDS: found 14216 intra-atom interactions NBONDS: found 14245 intra-atom interactions NBONDS: found 14255 intra-atom interactions NBONDS: found 14206 intra-atom interactions NBONDS: found 14161 intra-atom interactions NBONDS: found 14132 intra-atom interactions --------------- step= 1200 at 2.40000 ps -------------------------------- | E(kin)+E(total)=29928.929 E(kin)=6336.278 temperature=3139.892 | | Etotal =23592.651 grad(E)=132.078 E(BOND)=2896.418 E(ANGL)=7157.574 | | E(DIHE)=0.000 E(IMPR)=1823.323 E(VDW )=113.090 E(CDIH)=1514.956 | | E(NOE )=9769.612 E(PLAN)=317.678 | ------------------------------------------------------------------------------- NBONDS: found 14163 intra-atom interactions NBONDS: found 14112 intra-atom interactions NBONDS: found 14109 intra-atom interactions NBONDS: found 14080 intra-atom interactions NBONDS: found 14043 intra-atom interactions NBONDS: found 14040 intra-atom interactions NBONDS: found 14007 intra-atom interactions NBONDS: found 14007 intra-atom interactions --------------- step= 1300 at 2.60000 ps -------------------------------- | E(kin)+E(total)=29897.030 E(kin)=6073.826 temperature=3009.836 | | Etotal =23823.204 grad(E)=132.699 E(BOND)=3309.735 E(ANGL)=7156.255 | | E(DIHE)=0.000 E(IMPR)=1953.280 E(VDW )=110.795 E(CDIH)=1601.801 | | E(NOE )=9306.672 E(PLAN)=384.665 | ------------------------------------------------------------------------------- NBONDS: found 13907 intra-atom interactions NBONDS: found 13888 intra-atom interactions NBONDS: found 13911 intra-atom interactions NBONDS: found 13871 intra-atom interactions NBONDS: found 13931 intra-atom interactions NBONDS: found 13911 intra-atom interactions NBONDS: found 13920 intra-atom interactions NBONDS: found 13874 intra-atom interactions --------------- step= 1400 at 2.80000 ps -------------------------------- | E(kin)+E(total)=30243.606 E(kin)=6210.989 temperature=3077.806 | | Etotal =24032.617 grad(E)=142.689 E(BOND)=3221.643 E(ANGL)=7302.897 | | E(DIHE)=0.000 E(IMPR)=2083.181 E(VDW )=105.924 E(CDIH)=1425.147 | | E(NOE )=9580.359 E(PLAN)=313.468 | ------------------------------------------------------------------------------- NBONDS: found 13875 intra-atom interactions NBONDS: found 13850 intra-atom interactions NBONDS: found 13794 intra-atom interactions NBONDS: found 13789 intra-atom interactions NBONDS: found 13718 intra-atom interactions NBONDS: found 13668 intra-atom interactions NBONDS: found 13631 intra-atom interactions NBONDS: found 13552 intra-atom interactions --------------- step= 1500 at 3.00000 ps -------------------------------- | E(kin)+E(total)=30041.577 E(kin)=6007.985 temperature=2977.209 | | Etotal =24033.592 grad(E)=141.117 E(BOND)=3125.308 E(ANGL)=7380.964 | | E(DIHE)=0.000 E(IMPR)=2090.874 E(VDW )=106.039 E(CDIH)=1565.638 | | E(NOE )=9326.571 E(PLAN)=438.198 | ------------------------------------------------------------------------------- NBONDS: found 13531 intra-atom interactions NBONDS: found 13527 intra-atom interactions NBONDS: found 13577 intra-atom interactions NBONDS: found 13599 intra-atom interactions NBONDS: found 13609 intra-atom interactions NBONDS: found 13670 intra-atom interactions NBONDS: found 13669 intra-atom interactions NBONDS: found 13718 intra-atom interactions --------------- step= 1600 at 3.20000 ps -------------------------------- | E(kin)+E(total)=29934.987 E(kin)=5851.760 temperature=2899.793 | | Etotal =24083.227 grad(E)=146.932 E(BOND)=3050.088 E(ANGL)=7238.853 | | E(DIHE)=0.000 E(IMPR)=2112.140 E(VDW )=108.053 E(CDIH)=1755.254 | | E(NOE )=9437.989 E(PLAN)=380.849 | ------------------------------------------------------------------------------- NBONDS: found 13732 intra-atom interactions NBONDS: found 13805 intra-atom interactions NBONDS: found 13835 intra-atom interactions NBONDS: found 13798 intra-atom interactions NBONDS: found 13796 intra-atom interactions NBONDS: found 13859 intra-atom interactions NBONDS: found 13859 intra-atom interactions --------------- step= 1700 at 3.40000 ps -------------------------------- | E(kin)+E(total)=30006.840 E(kin)=6181.387 temperature=3063.137 | | Etotal =23825.453 grad(E)=133.664 E(BOND)=3302.352 E(ANGL)=7285.701 | | E(DIHE)=0.000 E(IMPR)=1814.843 E(VDW )=111.182 E(CDIH)=1745.360 | | E(NOE )=9170.880 E(PLAN)=395.135 | ------------------------------------------------------------------------------- NBONDS: found 13932 intra-atom interactions NBONDS: found 13988 intra-atom interactions NBONDS: found 14093 intra-atom interactions NBONDS: found 14164 intra-atom interactions NBONDS: found 14251 intra-atom interactions NBONDS: found 14283 intra-atom interactions NBONDS: found 14328 intra-atom interactions NBONDS: found 14299 intra-atom interactions --------------- step= 1800 at 3.60000 ps -------------------------------- | E(kin)+E(total)=30100.064 E(kin)=5891.664 temperature=2919.567 | | Etotal =24208.400 grad(E)=136.672 E(BOND)=3274.658 E(ANGL)=7541.997 | | E(DIHE)=0.000 E(IMPR)=1835.162 E(VDW )=116.404 E(CDIH)=1674.176 | | E(NOE )=9416.978 E(PLAN)=349.025 | ------------------------------------------------------------------------------- NBONDS: found 14364 intra-atom interactions NBONDS: found 14355 intra-atom interactions NBONDS: found 14397 intra-atom interactions NBONDS: found 14358 intra-atom interactions NBONDS: found 14347 intra-atom interactions NBONDS: found 14363 intra-atom interactions NBONDS: found 14356 intra-atom interactions --------------- step= 1900 at 3.80000 ps -------------------------------- | E(kin)+E(total)=29965.362 E(kin)=5899.066 temperature=2923.235 | | Etotal =24066.296 grad(E)=134.316 E(BOND)=2961.999 E(ANGL)=7331.296 | | E(DIHE)=0.000 E(IMPR)=2073.050 E(VDW )=118.634 E(CDIH)=1601.448 | | E(NOE )=9579.637 E(PLAN)=400.232 | ------------------------------------------------------------------------------- NBONDS: found 14426 intra-atom interactions NBONDS: found 14491 intra-atom interactions NBONDS: found 14538 intra-atom interactions NBONDS: found 14514 intra-atom interactions NBONDS: found 14598 intra-atom interactions NBONDS: found 14580 intra-atom interactions NBONDS: found 14559 intra-atom interactions NBONDS: found 14632 intra-atom interactions --------------- step= 2000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=29930.659 E(kin)=6097.941 temperature=3021.786 | | Etotal =23832.718 grad(E)=138.318 E(BOND)=3067.806 E(ANGL)=7229.609 | | E(DIHE)=0.000 E(IMPR)=1766.191 E(VDW )=127.125 E(CDIH)=1510.720 | | E(NOE )=9764.227 E(PLAN)=367.042 | ------------------------------------------------------------------------------- NBONDS: found 14780 intra-atom interactions NBONDS: found 14929 intra-atom interactions NBONDS: found 14934 intra-atom interactions NBONDS: found 14971 intra-atom interactions NBONDS: found 15048 intra-atom interactions NBONDS: found 15085 intra-atom interactions NBONDS: found 15104 intra-atom interactions NBONDS: found 15205 intra-atom interactions --------------- step= 2100 at 4.20000 ps -------------------------------- | E(kin)+E(total)=29876.589 E(kin)=6285.692 temperature=3114.824 | | Etotal =23590.897 grad(E)=132.209 E(BOND)=3218.323 E(ANGL)=7258.203 | | E(DIHE)=0.000 E(IMPR)=1851.214 E(VDW )=132.330 E(CDIH)=1628.239 | | E(NOE )=9142.647 E(PLAN)=359.941 | ------------------------------------------------------------------------------- NBONDS: found 15264 intra-atom interactions NBONDS: found 15299 intra-atom interactions NBONDS: found 15339 intra-atom interactions NBONDS: found 15439 intra-atom interactions NBONDS: found 15476 intra-atom interactions NBONDS: found 15461 intra-atom interactions NBONDS: found 15516 intra-atom interactions NBONDS: found 15557 intra-atom interactions --------------- step= 2200 at 4.40000 ps -------------------------------- | E(kin)+E(total)=29880.610 E(kin)=5638.045 temperature=2793.888 | | Etotal =24242.565 grad(E)=142.463 E(BOND)=3365.201 E(ANGL)=7709.838 | | E(DIHE)=0.000 E(IMPR)=2050.389 E(VDW )=140.684 E(CDIH)=1468.763 | | E(NOE )=9204.908 E(PLAN)=302.782 | ------------------------------------------------------------------------------- NBONDS: found 15602 intra-atom interactions NBONDS: found 15620 intra-atom interactions NBONDS: found 15643 intra-atom interactions NBONDS: found 15724 intra-atom interactions NBONDS: found 15794 intra-atom interactions NBONDS: found 15822 intra-atom interactions NBONDS: found 15839 intra-atom interactions --------------- step= 2300 at 4.60000 ps -------------------------------- | E(kin)+E(total)=29858.880 E(kin)=5935.206 temperature=2941.144 | | Etotal =23923.674 grad(E)=135.636 E(BOND)=3299.623 E(ANGL)=7403.383 | | E(DIHE)=0.000 E(IMPR)=1813.651 E(VDW )=152.573 E(CDIH)=1681.350 | | E(NOE )=9255.508 E(PLAN)=317.587 | ------------------------------------------------------------------------------- NBONDS: found 15851 intra-atom interactions NBONDS: found 15861 intra-atom interactions NBONDS: found 15958 intra-atom interactions NBONDS: found 16043 intra-atom interactions NBONDS: found 16018 intra-atom interactions NBONDS: found 16037 intra-atom interactions NBONDS: found 16068 intra-atom interactions NBONDS: found 16129 intra-atom interactions --------------- step= 2400 at 4.80000 ps -------------------------------- | E(kin)+E(total)=29962.241 E(kin)=6240.339 temperature=3092.350 | | Etotal =23721.902 grad(E)=139.745 E(BOND)=2969.916 E(ANGL)=7320.210 | | E(DIHE)=0.000 E(IMPR)=1768.298 E(VDW )=161.183 E(CDIH)=1612.719 | | E(NOE )=9543.063 E(PLAN)=346.513 | ------------------------------------------------------------------------------- NBONDS: found 16156 intra-atom interactions NBONDS: found 16223 intra-atom interactions NBONDS: found 16279 intra-atom interactions NBONDS: found 16307 intra-atom interactions NBONDS: found 16413 intra-atom interactions NBONDS: found 16390 intra-atom interactions NBONDS: found 16391 intra-atom interactions --------------- step= 2500 at 5.00000 ps -------------------------------- | E(kin)+E(total)=29994.499 E(kin)=6105.802 temperature=3025.681 | | Etotal =23888.698 grad(E)=138.730 E(BOND)=3255.517 E(ANGL)=7264.920 | | E(DIHE)=0.000 E(IMPR)=2048.388 E(VDW )=164.483 E(CDIH)=1523.296 | | E(NOE )=9307.799 E(PLAN)=324.294 | ------------------------------------------------------------------------------- NBONDS: found 16431 intra-atom interactions NBONDS: found 16496 intra-atom interactions NBONDS: found 16466 intra-atom interactions NBONDS: found 16434 intra-atom interactions NBONDS: found 16384 intra-atom interactions NBONDS: found 16435 intra-atom interactions NBONDS: found 16439 intra-atom interactions --------------- step= 2600 at 5.20000 ps -------------------------------- | E(kin)+E(total)=29862.119 E(kin)=5980.922 temperature=2963.798 | | Etotal =23881.197 grad(E)=135.403 E(BOND)=3277.962 E(ANGL)=7155.810 | | E(DIHE)=0.000 E(IMPR)=1725.689 E(VDW )=161.350 E(CDIH)=1640.476 | | E(NOE )=9590.695 E(PLAN)=329.214 | ------------------------------------------------------------------------------- NBONDS: found 16508 intra-atom interactions NBONDS: found 16554 intra-atom interactions NBONDS: found 16635 intra-atom interactions NBONDS: found 16628 intra-atom interactions NBONDS: found 16666 intra-atom interactions NBONDS: found 16591 intra-atom interactions NBONDS: found 16482 intra-atom interactions --------------- step= 2700 at 5.40000 ps -------------------------------- | E(kin)+E(total)=29820.812 E(kin)=6099.139 temperature=3022.379 | | Etotal =23721.674 grad(E)=137.972 E(BOND)=3387.922 E(ANGL)=7060.523 | | E(DIHE)=0.000 E(IMPR)=1927.313 E(VDW )=160.290 E(CDIH)=1637.269 | | E(NOE )=9216.065 E(PLAN)=332.291 | ------------------------------------------------------------------------------- NBONDS: found 16513 intra-atom interactions NBONDS: found 16491 intra-atom interactions NBONDS: found 16509 intra-atom interactions NBONDS: found 16567 intra-atom interactions NBONDS: found 16602 intra-atom interactions NBONDS: found 16622 intra-atom interactions NBONDS: found 16621 intra-atom interactions NBONDS: found 16670 intra-atom interactions --------------- step= 2800 at 5.60000 ps -------------------------------- | E(kin)+E(total)=29857.042 E(kin)=5968.977 temperature=2957.879 | | Etotal =23888.064 grad(E)=142.404 E(BOND)=3056.792 E(ANGL)=7469.630 | | E(DIHE)=0.000 E(IMPR)=2118.538 E(VDW )=162.818 E(CDIH)=1526.797 | | E(NOE )=9183.489 E(PLAN)=370.000 | ------------------------------------------------------------------------------- NBONDS: found 16711 intra-atom interactions NBONDS: found 16722 intra-atom interactions NBONDS: found 16785 intra-atom interactions NBONDS: found 16868 intra-atom interactions NBONDS: found 16960 intra-atom interactions NBONDS: found 16951 intra-atom interactions NBONDS: found 16943 intra-atom interactions NBONDS: found 16984 intra-atom interactions --------------- step= 2900 at 5.80000 ps -------------------------------- | E(kin)+E(total)=29849.024 E(kin)=6149.981 temperature=3047.574 | | Etotal =23699.044 grad(E)=136.571 E(BOND)=3262.958 E(ANGL)=7711.609 | | E(DIHE)=0.000 E(IMPR)=1740.296 E(VDW )=168.911 E(CDIH)=1531.018 | | E(NOE )=8960.275 E(PLAN)=323.976 | ------------------------------------------------------------------------------- NBONDS: found 16989 intra-atom interactions NBONDS: found 16984 intra-atom interactions NBONDS: found 16888 intra-atom interactions NBONDS: found 16895 intra-atom interactions NBONDS: found 16876 intra-atom interactions NBONDS: found 16897 intra-atom interactions NBONDS: found 16894 intra-atom interactions NBONDS: found 16956 intra-atom interactions --------------- step= 3000 at 6.00000 ps -------------------------------- | E(kin)+E(total)=30051.075 E(kin)=5955.578 temperature=2951.239 | | Etotal =24095.497 grad(E)=143.133 E(BOND)=3377.432 E(ANGL)=7374.565 | | E(DIHE)=0.000 E(IMPR)=2068.027 E(VDW )=166.381 E(CDIH)=1594.271 | | E(NOE )=9175.935 E(PLAN)=338.885 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00003 -0.00001 -0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 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] : -0.00003 -0.00001 -0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00003 -0.00001 -0.00002 velocity [A/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 16950 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=49281.112 E(kin)=5955.578 temperature=2951.239 | | Etotal =43325.534 grad(E)=356.211 E(BOND)=8443.581 E(ANGL)=18436.413 | | E(DIHE)=0.000 E(IMPR)=5170.067 E(VDW )=166.381 E(CDIH)=1594.271 | | E(NOE )=9175.935 E(PLAN)=338.885 | ------------------------------------------------------------------------------- NBONDS: found 17004 intra-atom interactions NBONDS: found 16995 intra-atom interactions NBONDS: found 16990 intra-atom interactions NBONDS: found 17123 intra-atom interactions NBONDS: found 17149 intra-atom interactions NBONDS: found 17187 intra-atom interactions NBONDS: found 17210 intra-atom interactions NBONDS: found 17142 intra-atom interactions NBONDS: found 17196 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=39962.209 E(kin)=6806.081 temperature=3372.699 | | Etotal =33156.128 grad(E)=242.183 E(BOND)=4005.734 E(ANGL)=10819.318 | | E(DIHE)=0.000 E(IMPR)=2399.128 E(VDW )=174.811 E(CDIH)=1775.750 | | E(NOE )=13599.358 E(PLAN)=382.028 | ------------------------------------------------------------------------------- NBONDS: found 17269 intra-atom interactions NBONDS: found 17362 intra-atom interactions NBONDS: found 17366 intra-atom interactions NBONDS: found 17419 intra-atom interactions NBONDS: found 17504 intra-atom interactions NBONDS: found 17471 intra-atom interactions NBONDS: found 17499 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=38550.174 E(kin)=6078.595 temperature=3012.199 | | Etotal =32471.579 grad(E)=224.733 E(BOND)=3176.078 E(ANGL)=10457.422 | | E(DIHE)=0.000 E(IMPR)=1935.559 E(VDW )=186.197 E(CDIH)=1873.212 | | E(NOE )=14447.404 E(PLAN)=395.708 | ------------------------------------------------------------------------------- NBONDS: found 17582 intra-atom interactions NBONDS: found 17550 intra-atom interactions NBONDS: found 17587 intra-atom interactions NBONDS: found 17691 intra-atom interactions NBONDS: found 17826 intra-atom interactions NBONDS: found 17906 intra-atom interactions NBONDS: found 17965 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=38343.453 E(kin)=5851.074 temperature=2899.453 | | Etotal =32492.379 grad(E)=221.282 E(BOND)=3313.500 E(ANGL)=9876.584 | | E(DIHE)=0.000 E(IMPR)=2277.693 E(VDW )=195.072 E(CDIH)=1843.104 | | E(NOE )=14608.656 E(PLAN)=377.768 | ------------------------------------------------------------------------------- NBONDS: found 18077 intra-atom interactions NBONDS: found 18051 intra-atom interactions NBONDS: found 17941 intra-atom interactions NBONDS: found 17859 intra-atom interactions NBONDS: found 17912 intra-atom interactions NBONDS: found 17902 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=38127.242 E(kin)=6048.791 temperature=2997.430 | | Etotal =32078.451 grad(E)=222.192 E(BOND)=3162.603 E(ANGL)=10185.735 | | E(DIHE)=0.000 E(IMPR)=2099.822 E(VDW )=189.555 E(CDIH)=1894.497 | | E(NOE )=14130.885 E(PLAN)=415.355 | ------------------------------------------------------------------------------- NBONDS: found 17856 intra-atom interactions NBONDS: found 17786 intra-atom interactions NBONDS: found 17792 intra-atom interactions NBONDS: found 17808 intra-atom interactions NBONDS: found 17824 intra-atom interactions NBONDS: found 17826 intra-atom interactions NBONDS: found 17808 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=38074.321 E(kin)=6009.424 temperature=2977.922 | | Etotal =32064.897 grad(E)=219.130 E(BOND)=3005.762 E(ANGL)=10245.252 | | E(DIHE)=0.000 E(IMPR)=2269.637 E(VDW )=187.950 E(CDIH)=1754.522 | | E(NOE )=14173.848 E(PLAN)=427.928 | ------------------------------------------------------------------------------- NBONDS: found 17796 intra-atom interactions NBONDS: found 17901 intra-atom interactions NBONDS: found 17960 intra-atom interactions NBONDS: found 17951 intra-atom interactions NBONDS: found 18089 intra-atom interactions NBONDS: found 18168 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=37978.699 E(kin)=5998.681 temperature=2972.598 | | Etotal =31980.018 grad(E)=220.452 E(BOND)=3214.935 E(ANGL)=9867.160 | | E(DIHE)=0.000 E(IMPR)=2377.274 E(VDW )=201.032 E(CDIH)=1761.131 | | E(NOE )=14138.250 E(PLAN)=420.237 | ------------------------------------------------------------------------------- NBONDS: found 18238 intra-atom interactions NBONDS: found 18287 intra-atom interactions NBONDS: found 18273 intra-atom interactions NBONDS: found 18300 intra-atom interactions NBONDS: found 18302 intra-atom interactions NBONDS: found 18320 intra-atom interactions NBONDS: found 18310 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=37836.133 E(kin)=5923.623 temperature=2935.404 | | Etotal =31912.510 grad(E)=223.632 E(BOND)=3506.203 E(ANGL)=9539.198 | | E(DIHE)=0.000 E(IMPR)=1940.214 E(VDW )=196.101 E(CDIH)=1987.982 | | E(NOE )=14322.557 E(PLAN)=420.256 | ------------------------------------------------------------------------------- NBONDS: found 18282 intra-atom interactions NBONDS: found 18260 intra-atom interactions NBONDS: found 18208 intra-atom interactions CENMAS: Information about center of free masses position [A] : -0.00003 -0.00001 -0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 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 20:38:45 created by user: X-PLOR>ATOM 1 P GUA 1 13.478 -0.694 8.682 1.00 0.00 A X-PLOR>ATOM 2 O1P GUA 1 11.618 -3.700 9.347 1.00 0.00 A X-PLOR>ATOM 3 O2P GUA 1 13.033 -5.107 8.057 1.00 0.00 A X-PLOR>ATOM 4 O5' GUA 1 12.107 -1.468 7.550 1.00 0.00 A X-PLOR>ATOM 5 H5T GUA 1 13.490 -7.153 6.136 1.00 0.00 A X-PLOR>ATOM 6 O5T GUA 1 13.473 -4.271 8.373 1.00 0.00 A X-PLOR>ATOM 7 C5' GUA 1 13.081 -2.919 6.823 1.00 0.00 A X-PLOR>ATOM 8 H5' GUA 1 11.884 -2.869 7.716 1.00 0.00 A X-PLOR>ATOM 9 H5'' GUA 1 10.352 -2.569 8.658 1.00 0.00 A X-PLOR>ATOM 10 C4' GUA 1 10.863 -4.362 6.327 1.00 0.00 A X-PLOR>ATOM 11 H4' GUA 1 10.572 -3.985 6.475 1.00 0.00 A X-PLOR>ATOM 12 O4' GUA 1 11.048 -3.048 5.889 1.00 0.00 A X-PLOR>ATOM 13 C1' GUA 1 11.109 -4.128 5.175 1.00 0.00 A X-PLOR>ATOM 14 H1' GUA 1 12.078 -3.648 4.407 1.00 0.00 A X-PLOR>ATOM 15 N9 GUA 1 12.518 -3.071 4.215 1.00 0.00 A X-PLOR>ATOM 16 C4 GUA 1 11.815 -4.260 3.737 1.00 0.00 A X-PLOR>ATOM 17 N3 GUA 1 12.311 -3.192 2.666 1.00 0.00 A X-PLOR>ATOM 18 C2 GUA 1 12.329 -3.322 2.284 1.00 0.00 A X-PLOR>ATOM 19 N2 GUA 1 11.842 -0.272 2.836 1.00 0.00 A X-PLOR>ATOM 20 H21 GUA 1 11.280 -1.161 3.361 1.00 0.00 A X-PLOR>ATOM 21 H22 GUA 1 9.942 -2.631 2.966 1.00 0.00 A X-PLOR>ATOM 22 N1 GUA 1 11.092 -3.140 2.313 1.00 0.00 A X-PLOR>ATOM 23 H1 GUA 1 10.687 -3.015 1.299 1.00 0.00 A X-PLOR>ATOM 24 C6 GUA 1 12.711 -3.619 2.172 1.00 0.00 A X-PLOR>ATOM 25 O6 GUA 1 11.212 -3.304 1.116 1.00 0.00 A X-PLOR>ATOM 26 C5 GUA 1 12.675 -1.888 2.235 1.00 0.00 A X-PLOR>ATOM 27 N7 GUA 1 12.663 -3.246 2.766 1.00 0.00 A X-PLOR>ATOM 28 C8 GUA 1 13.353 -4.288 3.357 1.00 0.00 A X-PLOR>ATOM 29 H8 GUA 1 12.999 -2.243 5.219 1.00 0.00 A X-PLOR>ATOM 30 C2' GUA 1 9.418 -2.947 5.968 1.00 0.00 A X-PLOR>ATOM 31 H2' GUA 1 10.245 -1.706 5.592 1.00 0.00 A X-PLOR>ATOM 32 O2' GUA 1 10.749 -4.056 4.876 1.00 0.00 A X-PLOR>ATOM 33 HO2' GUA 1 10.314 -2.670 6.934 1.00 0.00 A X-PLOR>ATOM 34 C3' GUA 1 10.096 -3.948 6.583 1.00 0.00 A X-PLOR>ATOM 35 H3' GUA 1 11.084 -3.520 5.127 1.00 0.00 A X-PLOR>ATOM 36 O3' GUA 1 10.468 -0.894 6.950 1.00 0.00 A X-PLOR>ATOM 37 P GUA 2 10.897 2.032 6.915 1.00 0.00 A X-PLOR>ATOM 38 O1P GUA 2 10.537 -0.306 8.584 1.00 0.00 A X-PLOR>ATOM 39 O2P GUA 2 11.770 -0.006 6.576 1.00 0.00 A X-PLOR>ATOM 40 O5' GUA 2 9.322 -0.854 7.334 1.00 0.00 A X-PLOR>ATOM 41 C5' GUA 2 10.524 0.780 6.454 1.00 0.00 A X-PLOR>ATOM 42 H5' GUA 2 9.162 -1.830 6.783 1.00 0.00 A X-PLOR>ATOM 43 H5'' GUA 2 10.298 -1.112 6.661 1.00 0.00 A X-PLOR>ATOM 44 C4' GUA 2 9.067 -0.645 5.571 1.00 0.00 A X-PLOR>ATOM 45 H4' GUA 2 9.804 -0.418 6.036 1.00 0.00 A X-PLOR>ATOM 46 O4' GUA 2 9.950 0.691 4.923 1.00 0.00 A X-PLOR>ATOM 47 C1' GUA 2 9.225 1.059 4.917 1.00 0.00 A X-PLOR>ATOM 48 H1' GUA 2 9.822 0.025 3.902 1.00 0.00 A X-PLOR>ATOM 49 N9 GUA 2 10.211 -1.798 5.266 1.00 0.00 A X-PLOR>ATOM 50 C4 GUA 2 10.133 0.164 4.109 1.00 0.00 A X-PLOR>ATOM 51 N3 GUA 2 10.637 -0.278 2.574 1.00 0.00 A X-PLOR>ATOM 52 C2 GUA 2 9.384 -0.806 2.653 1.00 0.00 A X-PLOR>ATOM 53 N2 GUA 2 9.722 -0.158 2.329 1.00 0.00 A X-PLOR>ATOM 54 H21 GUA 2 9.456 1.492 1.982 1.00 0.00 A X-PLOR>ATOM 55 H22 GUA 2 8.445 0.761 1.586 1.00 0.00 A X-PLOR>ATOM 56 N1 GUA 2 9.023 -1.113 1.672 1.00 0.00 A X-PLOR>ATOM 57 H1 GUA 2 8.734 -1.228 0.823 1.00 0.00 A X-PLOR>ATOM 58 C6 GUA 2 7.962 -2.607 2.541 1.00 0.00 A X-PLOR>ATOM 59 O6 GUA 2 8.619 -3.704 1.460 1.00 0.00 A X-PLOR>ATOM 60 C5 GUA 2 10.897 -1.108 3.135 1.00 0.00 A X-PLOR>ATOM 61 N7 GUA 2 9.515 -2.817 4.518 1.00 0.00 A X-PLOR>ATOM 62 C8 GUA 2 9.491 -1.296 4.733 1.00 0.00 A X-PLOR>ATOM 63 H8 GUA 2 7.539 -2.901 5.201 1.00 0.00 A X-PLOR>ATOM 64 C2' GUA 2 8.190 -0.279 6.141 1.00 0.00 A X-PLOR>ATOM 65 H2' GUA 2 7.899 1.352 3.966 1.00 0.00 A X-PLOR>ATOM 66 O2' GUA 2 9.392 0.683 5.526 1.00 0.00 A X-PLOR>ATOM 67 HO2' GUA 2 7.761 0.375 6.188 1.00 0.00 A X-PLOR>ATOM 68 C3' GUA 2 8.263 -0.374 6.353 1.00 0.00 A X-PLOR>ATOM 69 H3' GUA 2 7.917 -1.390 5.156 1.00 0.00 A X-PLOR>ATOM 70 O3' GUA 2 8.999 -0.004 5.967 1.00 0.00 A X-PLOR>ATOM 71 P CYT 3 8.972 0.394 7.158 1.00 0.00 A X-PLOR>ATOM 72 O1P CYT 3 8.975 2.996 7.569 1.00 0.00 A X-PLOR>ATOM 73 O2P CYT 3 8.551 1.966 7.680 1.00 0.00 A X-PLOR>ATOM 74 O5' CYT 3 9.038 4.121 5.285 1.00 0.00 A X-PLOR>ATOM 75 C5' CYT 3 7.203 2.977 5.955 1.00 0.00 A X-PLOR>ATOM 76 H5' CYT 3 8.633 2.427 5.025 1.00 0.00 A X-PLOR>ATOM 77 H5'' CYT 3 7.678 3.174 5.520 1.00 0.00 A X-PLOR>ATOM 78 C4' CYT 3 7.268 1.519 5.602 1.00 0.00 A X-PLOR>ATOM 79 H4' CYT 3 8.345 3.854 4.060 1.00 0.00 A X-PLOR>ATOM 80 O4' CYT 3 6.995 2.631 4.029 1.00 0.00 A X-PLOR>ATOM 81 C1' CYT 3 6.727 2.109 3.971 1.00 0.00 A X-PLOR>ATOM 82 H1' CYT 3 6.837 0.694 3.980 1.00 0.00 A X-PLOR>ATOM 83 N1 CYT 3 8.261 0.891 3.699 1.00 0.00 A X-PLOR>ATOM 84 C6 CYT 3 7.025 -0.773 4.393 1.00 0.00 A X-PLOR>ATOM 85 H6 CYT 3 7.421 0.397 3.876 1.00 0.00 A X-PLOR>ATOM 86 C2 CYT 3 6.318 -0.167 4.377 1.00 0.00 A X-PLOR>ATOM 87 O2 CYT 3 8.267 0.867 1.966 1.00 0.00 A X-PLOR>ATOM 88 N3 CYT 3 6.983 -1.155 3.046 1.00 0.00 A X-PLOR>ATOM 89 C4 CYT 3 6.564 -2.779 3.038 1.00 0.00 A X-PLOR>ATOM 90 N4 CYT 3 6.234 -1.505 2.438 1.00 0.00 A X-PLOR>ATOM 91 H41 CYT 3 6.374 -1.860 1.403 1.00 0.00 A X-PLOR>ATOM 92 H42 CYT 3 6.277 -2.023 1.129 1.00 0.00 A X-PLOR>ATOM 93 C5 CYT 3 6.791 -2.302 3.569 1.00 0.00 A X-PLOR>ATOM 94 H5 CYT 3 7.304 -0.664 3.394 1.00 0.00 A X-PLOR>ATOM 95 C2' CYT 3 6.835 2.284 3.314 1.00 0.00 A X-PLOR>ATOM 96 H2' CYT 3 6.147 1.946 2.805 1.00 0.00 A X-PLOR>ATOM 97 O2' CYT 3 7.037 3.402 3.115 1.00 0.00 A X-PLOR>ATOM 98 HO2' CYT 3 7.081 4.061 3.514 1.00 0.00 A X-PLOR>ATOM 99 C3' CYT 3 6.952 3.024 4.396 1.00 0.00 A X-PLOR>ATOM 100 H3' CYT 3 6.672 2.892 3.613 1.00 0.00 A X-PLOR>ATOM 101 O3' CYT 3 7.657 4.410 3.628 1.00 0.00 A X-PLOR>ATOM 102 P ADE 4 6.916 5.975 4.130 1.00 0.00 A X-PLOR>ATOM 103 O1P ADE 4 7.583 6.283 4.161 1.00 0.00 A X-PLOR>ATOM 104 O2P ADE 4 7.864 5.858 4.927 1.00 0.00 A X-PLOR>ATOM 105 O5' ADE 4 5.729 5.178 4.189 1.00 0.00 A X-PLOR>ATOM 106 C5' ADE 4 5.999 5.563 3.123 1.00 0.00 A X-PLOR>ATOM 107 H5' ADE 4 6.096 2.997 4.412 1.00 0.00 A X-PLOR>ATOM 108 H5'' ADE 4 5.861 5.444 2.838 1.00 0.00 A X-PLOR>ATOM 109 C4' ADE 4 5.728 5.440 2.204 1.00 0.00 A X-PLOR>ATOM 110 H4' ADE 4 5.959 4.843 2.105 1.00 0.00 A X-PLOR>ATOM 111 O4' ADE 4 4.819 4.010 1.982 1.00 0.00 A X-PLOR>ATOM 112 C1' ADE 4 5.347 4.238 2.050 1.00 0.00 A X-PLOR>ATOM 113 H1' ADE 4 5.911 3.497 1.504 1.00 0.00 A X-PLOR>ATOM 114 N9 ADE 4 5.622 2.898 2.294 1.00 0.00 A X-PLOR>ATOM 115 C4 ADE 4 5.227 0.789 2.706 1.00 0.00 A X-PLOR>ATOM 116 N3 ADE 4 5.381 2.410 -0.027 1.00 0.00 A X-PLOR>ATOM 117 C2 ADE 4 4.938 2.890 -0.583 1.00 0.00 A X-PLOR>ATOM 118 H2 ADE 4 4.355 2.940 -0.233 1.00 0.00 A X-PLOR>ATOM 119 N1 ADE 4 4.975 0.091 0.427 1.00 0.00 A X-PLOR>ATOM 120 C6 ADE 4 3.713 -1.213 2.339 1.00 0.00 A X-PLOR>ATOM 121 N6 ADE 4 4.504 -0.795 1.557 1.00 0.00 A X-PLOR>ATOM 122 H61 ADE 4 4.083 -1.277 1.045 1.00 0.00 A X-PLOR>ATOM 123 H62 ADE 4 4.205 -0.984 0.281 1.00 0.00 A X-PLOR>ATOM 124 C5 ADE 4 5.009 1.475 2.345 1.00 0.00 A X-PLOR>ATOM 125 N7 ADE 4 4.468 0.939 2.496 1.00 0.00 A X-PLOR>ATOM 126 C8 ADE 4 5.344 2.153 3.057 1.00 0.00 A X-PLOR>ATOM 127 H8 ADE 4 5.633 1.737 2.543 1.00 0.00 A X-PLOR>ATOM 128 C2' ADE 4 4.236 4.280 1.089 1.00 0.00 A X-PLOR>ATOM 129 H2' ADE 4 4.121 4.444 1.086 1.00 0.00 A X-PLOR>ATOM 130 O2' ADE 4 5.076 5.000 0.576 1.00 0.00 A X-PLOR>ATOM 131 HO2' ADE 4 5.374 5.162 1.851 1.00 0.00 A X-PLOR>ATOM 132 C3' ADE 4 4.001 4.385 3.933 1.00 0.00 A X-PLOR>ATOM 133 H3' ADE 4 4.505 4.148 3.430 1.00 0.00 A X-PLOR>ATOM 134 O3' ADE 4 4.438 5.154 3.678 1.00 0.00 A X-PLOR>ATOM 135 P GUA 5 4.171 6.553 3.277 1.00 0.00 A X-PLOR>ATOM 136 O1P GUA 5 3.830 7.392 2.789 1.00 0.00 A X-PLOR>ATOM 137 O2P GUA 5 3.839 6.552 4.023 1.00 0.00 A X-PLOR>ATOM 138 O5' GUA 5 3.230 6.288 2.370 1.00 0.00 A X-PLOR>ATOM 139 C5' GUA 5 2.797 6.465 1.833 1.00 0.00 A X-PLOR>ATOM 140 H5' GUA 5 3.874 6.011 1.100 1.00 0.00 A X-PLOR>ATOM 141 H5'' GUA 5 3.009 6.684 1.917 1.00 0.00 A X-PLOR>ATOM 142 C4' GUA 5 2.784 5.752 2.195 1.00 0.00 A X-PLOR>ATOM 143 H4' GUA 5 2.943 5.884 0.553 1.00 0.00 A X-PLOR>ATOM 144 O4' GUA 5 1.798 5.447 1.067 1.00 0.00 A X-PLOR>ATOM 145 C1' GUA 5 1.974 4.599 0.518 1.00 0.00 A X-PLOR>ATOM 146 H1' GUA 5 2.407 4.376 1.437 1.00 0.00 A X-PLOR>ATOM 147 N9 GUA 5 2.926 4.387 -0.332 1.00 0.00 A X-PLOR>ATOM 148 C4 GUA 5 2.212 2.447 1.912 1.00 0.00 A X-PLOR>ATOM 149 N3 GUA 5 1.216 2.611 0.304 1.00 0.00 A X-PLOR>ATOM 150 C2 GUA 5 1.901 1.906 -0.875 1.00 0.00 A X-PLOR>ATOM 151 N2 GUA 5 2.070 3.426 -3.810 1.00 0.00 A X-PLOR>ATOM 152 H21 GUA 5 1.270 2.255 -2.873 1.00 0.00 A X-PLOR>ATOM 153 H22 GUA 5 2.028 1.672 -2.460 1.00 0.00 A X-PLOR>ATOM 154 N1 GUA 5 2.318 0.068 -0.004 1.00 0.00 A X-PLOR>ATOM 155 H1 GUA 5 2.383 0.003 -0.766 1.00 0.00 A X-PLOR>ATOM 156 C6 GUA 5 2.188 -0.367 1.241 1.00 0.00 A X-PLOR>ATOM 157 O6 GUA 5 2.153 -1.866 1.160 1.00 0.00 A X-PLOR>ATOM 158 C5 GUA 5 2.115 3.056 0.612 1.00 0.00 A X-PLOR>ATOM 159 N7 GUA 5 2.698 2.227 1.402 1.00 0.00 A X-PLOR>ATOM 160 C8 GUA 5 2.870 2.740 2.573 1.00 0.00 A X-PLOR>ATOM 161 H8 GUA 5 3.189 3.271 0.474 1.00 0.00 A X-PLOR>ATOM 162 C2' GUA 5 1.807 5.916 -0.001 1.00 0.00 A X-PLOR>ATOM 163 H2' GUA 5 1.485 4.300 -0.709 1.00 0.00 A X-PLOR>ATOM 164 O2' GUA 5 1.003 5.712 0.356 1.00 0.00 A X-PLOR>ATOM 165 HO2' GUA 5 2.236 5.912 0.902 1.00 0.00 A X-PLOR>ATOM 166 C3' GUA 5 1.976 6.431 0.807 1.00 0.00 A X-PLOR>ATOM 167 H3' GUA 5 1.620 4.598 2.160 1.00 0.00 A X-PLOR>ATOM 168 O3' GUA 5 2.386 6.242 0.632 1.00 0.00 A X-PLOR>ATOM 169 P GUA 6 1.671 7.658 -1.520 1.00 0.00 A X-PLOR>ATOM 170 O1P GUA 6 0.571 7.789 0.560 1.00 0.00 A X-PLOR>ATOM 171 O2P GUA 6 1.704 8.237 -0.112 1.00 0.00 A X-PLOR>ATOM 172 O5' GUA 6 0.089 6.288 -0.335 1.00 0.00 A X-PLOR>ATOM 173 C5' GUA 6 0.269 7.041 -1.441 1.00 0.00 A X-PLOR>ATOM 174 H5' GUA 6 1.132 6.011 -1.325 1.00 0.00 A X-PLOR>ATOM 175 H5'' GUA 6 0.142 6.068 -1.611 1.00 0.00 A X-PLOR>ATOM 176 C4' GUA 6 -0.772 5.611 -2.023 1.00 0.00 A X-PLOR>ATOM 177 H4' GUA 6 0.234 5.676 -2.773 1.00 0.00 A X-PLOR>ATOM 178 O4' GUA 6 -1.501 3.978 -0.604 1.00 0.00 A X-PLOR>ATOM 179 C1' GUA 6 -0.790 4.041 -3.343 1.00 0.00 A X-PLOR>ATOM 180 H1' GUA 6 -0.256 3.873 -1.525 1.00 0.00 A X-PLOR>ATOM 181 N9 GUA 6 -0.664 3.486 0.765 1.00 0.00 A X-PLOR>ATOM 182 C4 GUA 6 -0.455 2.565 -1.497 1.00 0.00 A X-PLOR>ATOM 183 N3 GUA 6 0.013 2.292 -2.132 1.00 0.00 A X-PLOR>ATOM 184 C2 GUA 6 -0.081 1.267 -1.392 1.00 0.00 A X-PLOR>ATOM 185 N2 GUA 6 -1.099 2.088 -3.909 1.00 0.00 A X-PLOR>ATOM 186 H21 GUA 6 -0.557 1.198 -1.234 1.00 0.00 A X-PLOR>ATOM 187 H22 GUA 6 -0.416 0.777 -1.743 1.00 0.00 A X-PLOR>ATOM 188 N1 GUA 6 -0.450 -0.226 -0.536 1.00 0.00 A X-PLOR>ATOM 189 H1 GUA 6 -0.084 -0.689 -0.824 1.00 0.00 A X-PLOR>ATOM 190 C6 GUA 6 -0.128 0.455 0.099 1.00 0.00 A X-PLOR>ATOM 191 O6 GUA 6 -0.439 -0.538 0.937 1.00 0.00 A X-PLOR>ATOM 192 C5 GUA 6 -0.457 2.715 -3.070 1.00 0.00 A X-PLOR>ATOM 193 N7 GUA 6 -0.554 2.941 -0.542 1.00 0.00 A X-PLOR>ATOM 194 C8 GUA 6 -0.346 3.286 1.078 1.00 0.00 A X-PLOR>ATOM 195 H8 GUA 6 -0.169 3.840 0.276 1.00 0.00 A X-PLOR>ATOM 196 C2' GUA 6 -1.363 4.592 -2.685 1.00 0.00 A X-PLOR>ATOM 197 H2' GUA 6 -1.701 3.708 -0.709 1.00 0.00 A X-PLOR>ATOM 198 O2' GUA 6 -0.978 4.963 -2.227 1.00 0.00 A X-PLOR>ATOM 199 HO2' GUA 6 -0.645 4.875 -3.607 1.00 0.00 A X-PLOR>ATOM 200 C3' GUA 6 -0.994 5.819 -0.829 1.00 0.00 A X-PLOR>ATOM 201 H3' GUA 6 -0.510 4.363 -0.378 1.00 0.00 A X-PLOR>ATOM 202 O3' GUA 6 -1.175 5.477 -1.660 1.00 0.00 A X-PLOR>ATOM 203 P GUA 7 -1.750 7.037 -2.687 1.00 0.00 A X-PLOR>ATOM 204 O1P GUA 7 -1.468 8.039 -2.823 1.00 0.00 A X-PLOR>ATOM 205 O2P GUA 7 -0.967 8.072 -1.751 1.00 0.00 A X-PLOR>ATOM 206 O5' GUA 7 -2.368 5.515 0.216 1.00 0.00 A X-PLOR>ATOM 207 C5' GUA 7 -2.564 5.967 -2.721 1.00 0.00 A X-PLOR>ATOM 208 H5' GUA 7 -1.782 5.037 -3.003 1.00 0.00 A X-PLOR>ATOM 209 H5'' GUA 7 -2.901 6.014 -1.577 1.00 0.00 A X-PLOR>ATOM 210 C4' GUA 7 -3.351 4.024 -3.470 1.00 0.00 A X-PLOR>ATOM 211 H4' GUA 7 -2.781 4.584 -2.460 1.00 0.00 A X-PLOR>ATOM 212 O4' GUA 7 -3.284 3.530 -3.075 1.00 0.00 A X-PLOR>ATOM 213 C1' GUA 7 -3.339 3.235 -3.483 1.00 0.00 A X-PLOR>ATOM 214 H1' GUA 7 -2.810 2.100 -1.534 1.00 0.00 A X-PLOR>ATOM 215 N9 GUA 7 -2.916 2.989 -3.102 1.00 0.00 A X-PLOR>ATOM 216 C4 GUA 7 -2.627 2.148 -3.051 1.00 0.00 A X-PLOR>ATOM 217 N3 GUA 7 -3.205 1.386 -2.259 1.00 0.00 A X-PLOR>ATOM 218 C2 GUA 7 -3.448 0.030 -2.548 1.00 0.00 A X-PLOR>ATOM 219 N2 GUA 7 -3.785 -0.091 -4.195 1.00 0.00 A X-PLOR>ATOM 220 H21 GUA 7 -3.208 -0.372 -3.477 1.00 0.00 A X-PLOR>ATOM 221 H22 GUA 7 -2.117 -1.534 -2.132 1.00 0.00 A X-PLOR>ATOM 222 N1 GUA 7 -2.278 -0.176 -2.496 1.00 0.00 A X-PLOR>ATOM 223 H1 GUA 7 -1.646 -0.998 -1.822 1.00 0.00 A X-PLOR>ATOM 224 C6 GUA 7 -2.226 1.003 2.056 1.00 0.00 A X-PLOR>ATOM 225 O6 GUA 7 -1.993 -1.007 0.934 1.00 0.00 A X-PLOR>ATOM 226 C5 GUA 7 -3.645 1.308 -2.961 1.00 0.00 A X-PLOR>ATOM 227 N7 GUA 7 -2.998 2.326 0.132 1.00 0.00 A X-PLOR>ATOM 228 C8 GUA 7 -2.525 2.889 -3.137 1.00 0.00 A X-PLOR>ATOM 229 H8 GUA 7 -2.339 2.919 0.082 1.00 0.00 A X-PLOR>ATOM 230 C2' GUA 7 -3.591 3.327 -3.007 1.00 0.00 A X-PLOR>ATOM 231 H2' GUA 7 -4.120 3.604 -2.489 1.00 0.00 A X-PLOR>ATOM 232 O2' GUA 7 -3.228 4.024 -2.582 1.00 0.00 A X-PLOR>ATOM 233 HO2' GUA 7 -3.377 4.763 -2.316 1.00 0.00 A X-PLOR>ATOM 234 C3' GUA 7 -3.271 4.409 -2.365 1.00 0.00 A X-PLOR>ATOM 235 H3' GUA 7 -3.903 4.923 -3.170 1.00 0.00 A X-PLOR>ATOM 236 O3' GUA 7 -4.238 4.714 -3.762 1.00 0.00 A X-PLOR>ATOM 237 P CYT 8 -4.722 6.042 -3.242 1.00 0.00 A X-PLOR>ATOM 238 O1P CYT 8 -6.002 5.071 -4.723 1.00 0.00 A X-PLOR>ATOM 239 O2P CYT 8 -5.413 5.715 -4.427 1.00 0.00 A X-PLOR>ATOM 240 O5' CYT 8 -5.730 4.681 -3.295 1.00 0.00 A X-PLOR>ATOM 241 C5' CYT 8 -6.544 5.918 -2.488 1.00 0.00 A X-PLOR>ATOM 242 H5' CYT 8 -6.154 7.045 -0.544 1.00 0.00 A X-PLOR>ATOM 243 H5'' CYT 8 -7.317 6.333 -2.660 1.00 0.00 A X-PLOR>ATOM 244 C4' CYT 8 -7.020 5.771 -3.055 1.00 0.00 A X-PLOR>ATOM 245 H4' CYT 8 -6.443 6.434 -1.533 1.00 0.00 A X-PLOR>ATOM 246 O4' CYT 8 -7.001 5.862 -3.112 1.00 0.00 A X-PLOR>ATOM 247 C1' CYT 8 -6.523 5.726 -0.779 1.00 0.00 A X-PLOR>ATOM 248 H1' CYT 8 -6.868 4.184 -2.424 1.00 0.00 A X-PLOR>ATOM 249 N1 CYT 8 -6.006 5.307 -1.765 1.00 0.00 A X-PLOR>ATOM 250 C6 CYT 8 -5.475 4.956 -1.558 1.00 0.00 A X-PLOR>ATOM 251 H6 CYT 8 -5.598 4.157 -1.651 1.00 0.00 A X-PLOR>ATOM 252 C2 CYT 8 -6.150 5.624 -4.314 1.00 0.00 A X-PLOR>ATOM 253 O2 CYT 8 -6.178 7.605 -0.434 1.00 0.00 A X-PLOR>ATOM 254 N3 CYT 8 -5.718 7.056 -1.882 1.00 0.00 A X-PLOR>ATOM 255 C4 CYT 8 -4.765 6.522 0.469 1.00 0.00 A X-PLOR>ATOM 256 N4 CYT 8 -5.968 6.166 -4.121 1.00 0.00 A X-PLOR>ATOM 257 H41 CYT 8 -4.201 8.038 -2.355 1.00 0.00 A X-PLOR>ATOM 258 H42 CYT 8 -5.034 7.673 -0.028 1.00 0.00 A X-PLOR>ATOM 259 C5 CYT 8 -5.060 5.550 -2.833 1.00 0.00 A X-PLOR>ATOM 260 H5 CYT 8 -4.422 4.784 -2.039 1.00 0.00 A X-PLOR>ATOM 261 C2' CYT 8 -7.644 6.034 -1.855 1.00 0.00 A X-PLOR>ATOM 262 H2' CYT 8 -7.435 5.524 -0.909 1.00 0.00 A X-PLOR>ATOM 263 O2' CYT 8 -6.693 5.968 0.281 1.00 0.00 A X-PLOR>ATOM 264 HO2' CYT 8 -8.908 5.697 -3.894 1.00 0.00 A X-PLOR>ATOM 265 C3' CYT 8 -7.987 5.605 -2.322 1.00 0.00 A X-PLOR>ATOM 266 H3' CYT 8 -7.466 5.780 -1.195 1.00 0.00 A X-PLOR>ATOM 267 O3' CYT 8 -7.057 6.296 -1.107 1.00 0.00 A X-PLOR>ATOM 268 P URI 9 -8.998 7.169 0.539 1.00 0.00 A X-PLOR>ATOM 269 O1P URI 9 -8.498 6.709 -3.458 1.00 0.00 A X-PLOR>ATOM 270 O2P URI 9 -9.319 6.054 -2.413 1.00 0.00 A X-PLOR>ATOM 271 O5' URI 9 -8.066 5.782 2.374 1.00 0.00 A X-PLOR>ATOM 272 C5' URI 9 -10.404 5.794 -0.886 1.00 0.00 A X-PLOR>ATOM 273 H5' URI 9 -10.533 5.732 -0.361 1.00 0.00 A X-PLOR>ATOM 274 H5'' URI 9 -9.567 6.388 2.787 1.00 0.00 A X-PLOR>ATOM 275 C4' URI 9 -11.391 6.303 0.432 1.00 0.00 A X-PLOR>ATOM 276 H4' URI 9 -11.156 6.051 -0.118 1.00 0.00 A X-PLOR>ATOM 277 O4' URI 9 -10.102 3.705 1.495 1.00 0.00 A X-PLOR>ATOM 278 C1' URI 9 -10.336 4.663 2.067 1.00 0.00 A X-PLOR>ATOM 279 H1' URI 9 -10.128 3.328 0.892 1.00 0.00 A X-PLOR>ATOM 280 N1 URI 9 -10.208 4.004 -1.539 1.00 0.00 A X-PLOR>ATOM 281 C6 URI 9 -9.283 5.393 0.015 1.00 0.00 A X-PLOR>ATOM 282 H6 URI 9 -8.731 5.059 -1.037 1.00 0.00 A X-PLOR>ATOM 283 C2 URI 9 -9.748 5.155 2.400 1.00 0.00 A X-PLOR>ATOM 284 O2 URI 9 -9.658 5.643 1.908 1.00 0.00 A X-PLOR>ATOM 285 N3 URI 9 -8.708 5.478 1.823 1.00 0.00 A X-PLOR>ATOM 286 H3 URI 9 -9.399 6.032 3.181 1.00 0.00 A X-PLOR>ATOM 287 C4 URI 9 -8.101 5.892 1.442 1.00 0.00 A X-PLOR>ATOM 288 O4 URI 9 -7.909 6.223 2.061 1.00 0.00 A X-PLOR>ATOM 289 C5 URI 9 -7.653 6.121 0.431 1.00 0.00 A X-PLOR>ATOM 290 H5 URI 9 -6.712 5.327 1.085 1.00 0.00 A X-PLOR>ATOM 291 C2' URI 9 -10.157 4.110 3.106 1.00 0.00 A X-PLOR>ATOM 292 H2' URI 9 -11.991 3.114 1.607 1.00 0.00 A X-PLOR>ATOM 293 O2' URI 9 -11.305 3.078 -0.338 1.00 0.00 A X-PLOR>ATOM 294 HO2' URI 9 -9.465 3.356 3.880 1.00 0.00 A X-PLOR>ATOM 295 C3' URI 9 -11.911 5.272 1.382 1.00 0.00 A X-PLOR>ATOM 296 H3' URI 9 -10.636 4.703 1.728 1.00 0.00 A X-PLOR>ATOM 297 O3' URI 9 -12.308 5.259 0.640 1.00 0.00 A X-PLOR>ATOM 298 P CYT 10 -11.872 7.039 1.208 1.00 0.00 A X-PLOR>ATOM 299 O1P CYT 10 -11.813 7.756 1.901 1.00 0.00 A X-PLOR>ATOM 300 O2P CYT 10 -13.440 6.036 -0.233 1.00 0.00 A X-PLOR>ATOM 301 O5' CYT 10 -12.199 4.676 4.573 1.00 0.00 A X-PLOR>ATOM 302 C5' CYT 10 -14.822 3.601 -0.611 1.00 0.00 A X-PLOR>ATOM 303 H5' CYT 10 -13.687 3.615 3.644 1.00 0.00 A X-PLOR>ATOM 304 H5'' CYT 10 -14.981 4.353 1.000 1.00 0.00 A X-PLOR>ATOM 305 C4' CYT 10 -14.976 3.431 -0.493 1.00 0.00 A X-PLOR>ATOM 306 H4' CYT 10 -14.598 2.463 2.708 1.00 0.00 A X-PLOR>ATOM 307 O4' CYT 10 -14.000 4.437 -0.131 1.00 0.00 A X-PLOR>ATOM 308 C1' CYT 10 -13.439 3.447 3.086 1.00 0.00 A X-PLOR>ATOM 309 H1' CYT 10 -13.309 2.650 5.442 1.00 0.00 A X-PLOR>ATOM 310 N1 CYT 10 -15.199 2.774 2.347 1.00 0.00 A X-PLOR>ATOM 311 C6 CYT 10 -12.046 4.111 5.339 1.00 0.00 A X-PLOR>ATOM 312 H6 CYT 10 -12.897 4.217 4.303 1.00 0.00 A X-PLOR>ATOM 313 C2 CYT 10 -15.630 4.363 3.245 1.00 0.00 A X-PLOR>ATOM 314 O2 CYT 10 -13.824 4.224 5.124 1.00 0.00 A X-PLOR>ATOM 315 N3 CYT 10 -15.032 3.878 5.886 1.00 0.00 A X-PLOR>ATOM 316 C4 CYT 10 -16.492 3.129 -0.719 1.00 0.00 A X-PLOR>ATOM 317 N4 CYT 10 -14.519 4.405 6.054 1.00 0.00 A X-PLOR>ATOM 318 H41 CYT 10 -16.219 4.628 -0.059 1.00 0.00 A X-PLOR>ATOM 319 H42 CYT 10 -16.981 3.059 1.169 1.00 0.00 A X-PLOR>ATOM 320 C5 CYT 10 -15.042 3.261 -1.642 1.00 0.00 A X-PLOR>ATOM 321 H5 CYT 10 -16.103 2.497 -0.460 1.00 0.00 A X-PLOR>ATOM 322 C2' CYT 10 -13.229 3.481 1.882 1.00 0.00 A X-PLOR>ATOM 323 H2' CYT 10 -11.540 2.569 3.812 1.00 0.00 A X-PLOR>ATOM 324 O2' CYT 10 -13.853 1.984 3.057 1.00 0.00 A X-PLOR>ATOM 325 HO2' CYT 10 -13.123 3.293 4.418 1.00 0.00 A X-PLOR>ATOM 326 C3' CYT 10 -13.988 2.034 3.516 1.00 0.00 A X-PLOR>ATOM 327 H3' CYT 10 -13.508 1.989 0.557 1.00 0.00 A X-PLOR>ATOM 328 O3' CYT 10 -14.978 3.196 1.709 1.00 0.00 A X-PLOR>ATOM 329 P ADE 11 -16.499 1.022 1.281 1.00 0.00 A X-PLOR>ATOM 330 O1P ADE 11 -15.793 0.961 -1.274 1.00 0.00 A X-PLOR>ATOM 331 O2P ADE 11 -15.482 3.977 4.563 1.00 0.00 A X-PLOR>ATOM 332 O5' ADE 11 -15.333 0.254 1.585 1.00 0.00 A X-PLOR>ATOM 333 C5' ADE 11 -16.218 0.089 0.044 1.00 0.00 A X-PLOR>ATOM 334 H5' ADE 11 -14.969 0.708 4.061 1.00 0.00 A X-PLOR>ATOM 335 H5'' ADE 11 -14.526 -0.311 2.295 1.00 0.00 A X-PLOR>ATOM 336 C4' ADE 11 -14.541 -1.256 1.336 1.00 0.00 A X-PLOR>ATOM 337 H4' ADE 11 -13.374 -0.678 5.239 1.00 0.00 A X-PLOR>ATOM 338 O4' ADE 11 -14.661 0.060 -0.557 1.00 0.00 A X-PLOR>ATOM 339 C1' ADE 11 -13.983 -0.059 1.960 1.00 0.00 A X-PLOR>ATOM 340 H1' ADE 11 -14.240 -0.310 1.706 1.00 0.00 A X-PLOR>ATOM 341 N9 ADE 11 -13.532 0.806 -0.165 1.00 0.00 A X-PLOR>ATOM 342 C4 ADE 11 -13.711 0.145 4.984 1.00 0.00 A X-PLOR>ATOM 343 N3 ADE 11 -14.154 0.405 0.206 1.00 0.00 A X-PLOR>ATOM 344 C2 ADE 11 -14.522 -1.590 0.432 1.00 0.00 A X-PLOR>ATOM 345 H2 ADE 11 -14.199 -2.179 -0.173 1.00 0.00 A X-PLOR>ATOM 346 N1 ADE 11 -14.754 -1.294 0.650 1.00 0.00 A X-PLOR>ATOM 347 C6 ADE 11 -15.139 0.645 -2.158 1.00 0.00 A X-PLOR>ATOM 348 N6 ADE 11 -15.135 0.762 5.141 1.00 0.00 A X-PLOR>ATOM 349 H61 ADE 11 -16.257 1.745 -0.750 1.00 0.00 A X-PLOR>ATOM 350 H62 ADE 11 -16.116 0.085 -0.629 1.00 0.00 A X-PLOR>ATOM 351 C5 ADE 11 -13.476 1.577 4.008 1.00 0.00 A X-PLOR>ATOM 352 N7 ADE 11 -13.100 1.345 1.935 1.00 0.00 A X-PLOR>ATOM 353 C8 ADE 11 -13.495 1.271 1.994 1.00 0.00 A X-PLOR>ATOM 354 H8 ADE 11 -12.615 0.886 1.860 1.00 0.00 A X-PLOR>ATOM 355 C2' ADE 11 -12.204 -0.849 5.246 1.00 0.00 A X-PLOR>ATOM 356 H2' ADE 11 -12.730 -0.671 3.209 1.00 0.00 A X-PLOR>ATOM 357 O2' ADE 11 -14.226 -1.257 3.132 1.00 0.00 A X-PLOR>ATOM 358 HO2' ADE 11 -14.785 -1.718 -0.531 1.00 0.00 A X-PLOR>ATOM 359 C3' ADE 11 -14.569 -0.992 1.527 1.00 0.00 A X-PLOR>ATOM 360 H3' ADE 11 -12.188 0.409 4.174 1.00 0.00 A X-PLOR>ATOM 361 O3' ADE 11 -12.956 -1.654 3.488 1.00 0.00 A X-PLOR>ATOM 362 P URI 12 -14.506 -2.542 2.353 1.00 0.00 A X-PLOR>ATOM 363 O1P URI 12 -14.234 -3.391 3.542 1.00 0.00 A X-PLOR>ATOM 364 O2P URI 12 -14.734 -3.394 1.743 1.00 0.00 A X-PLOR>ATOM 365 O5' URI 12 -11.763 -2.729 4.303 1.00 0.00 A X-PLOR>ATOM 366 C5' URI 12 -11.078 -4.842 3.614 1.00 0.00 A X-PLOR>ATOM 367 H5' URI 12 -11.710 -5.152 -0.981 1.00 0.00 A X-PLOR>ATOM 368 H5'' URI 12 -11.423 -4.510 4.942 1.00 0.00 A X-PLOR>ATOM 369 C4' URI 12 -11.465 -4.946 3.307 1.00 0.00 A X-PLOR>ATOM 370 H4' URI 12 -10.791 -4.825 3.790 1.00 0.00 A X-PLOR>ATOM 371 O4' URI 12 -11.489 -4.529 2.712 1.00 0.00 A X-PLOR>ATOM 372 C1' URI 12 -12.086 -4.664 2.396 1.00 0.00 A X-PLOR>ATOM 373 H1' URI 12 -11.039 -5.106 2.316 1.00 0.00 A X-PLOR>ATOM 374 N1 URI 12 -12.313 -3.678 4.544 1.00 0.00 A X-PLOR>ATOM 375 C6 URI 12 -10.973 -3.324 4.955 1.00 0.00 A X-PLOR>ATOM 376 H6 URI 12 -11.003 -2.727 3.043 1.00 0.00 A X-PLOR>ATOM 377 C2 URI 12 -12.935 -5.294 3.317 1.00 0.00 A X-PLOR>ATOM 378 O2 URI 12 -13.032 -4.351 -1.736 1.00 0.00 A X-PLOR>ATOM 379 N3 URI 12 -13.158 -4.422 3.521 1.00 0.00 A X-PLOR>ATOM 380 H3 URI 12 -13.424 -5.065 1.386 1.00 0.00 A X-PLOR>ATOM 381 C4 URI 12 -13.429 -3.893 5.140 1.00 0.00 A X-PLOR>ATOM 382 O4 URI 12 -13.626 -4.449 4.252 1.00 0.00 A X-PLOR>ATOM 383 C5 URI 12 -12.097 -2.959 5.418 1.00 0.00 A X-PLOR>ATOM 384 H5 URI 12 -12.846 -3.402 4.551 1.00 0.00 A X-PLOR>ATOM 385 C2' URI 12 -11.327 -5.369 1.901 1.00 0.00 A X-PLOR>ATOM 386 H2' URI 12 -10.834 -4.215 1.948 1.00 0.00 A X-PLOR>ATOM 387 O2' URI 12 -11.097 -5.396 3.212 1.00 0.00 A X-PLOR>ATOM 388 HO2' URI 12 -12.060 -5.613 0.674 1.00 0.00 A X-PLOR>ATOM 389 C3' URI 12 -10.355 -5.990 3.089 1.00 0.00 A X-PLOR>ATOM 390 H3' URI 12 -9.434 -5.391 4.234 1.00 0.00 A X-PLOR>ATOM 391 O3' URI 12 -9.573 -6.261 2.915 1.00 0.00 A X-PLOR>ATOM 392 P ADE 13 -9.411 -6.355 4.810 1.00 0.00 A X-PLOR>ATOM 393 O1P ADE 13 -9.379 -6.926 4.220 1.00 0.00 A X-PLOR>ATOM 394 O2P ADE 13 -8.792 -6.602 4.948 1.00 0.00 A X-PLOR>ATOM 395 O5' ADE 13 -8.179 -5.071 1.750 1.00 0.00 A X-PLOR>ATOM 396 C5' ADE 13 -8.663 -6.749 2.386 1.00 0.00 A X-PLOR>ATOM 397 H5' ADE 13 -7.698 -7.640 2.238 1.00 0.00 A X-PLOR>ATOM 398 H5'' ADE 13 -6.957 -6.470 5.032 1.00 0.00 A X-PLOR>ATOM 399 C4' ADE 13 -6.131 -6.441 3.487 1.00 0.00 A X-PLOR>ATOM 400 H4' ADE 13 -8.059 -6.480 1.833 1.00 0.00 A X-PLOR>ATOM 401 O4' ADE 13 -7.930 -7.340 1.504 1.00 0.00 A X-PLOR>ATOM 402 C1' ADE 13 -7.061 -6.042 2.350 1.00 0.00 A X-PLOR>ATOM 403 H1' ADE 13 -7.412 -5.703 1.870 1.00 0.00 A X-PLOR>ATOM 404 N9 ADE 13 -7.035 -6.241 3.570 1.00 0.00 A X-PLOR>ATOM 405 C4 ADE 13 -7.087 -6.324 4.139 1.00 0.00 A X-PLOR>ATOM 406 N3 ADE 13 -7.738 -6.703 -0.058 1.00 0.00 A X-PLOR>ATOM 407 C2 ADE 13 -6.563 -7.489 -0.149 1.00 0.00 A X-PLOR>ATOM 408 H2 ADE 13 -7.339 -7.321 -1.561 1.00 0.00 A X-PLOR>ATOM 409 N1 ADE 13 -7.595 -7.857 -0.617 1.00 0.00 A X-PLOR>ATOM 410 C6 ADE 13 -8.522 -8.338 0.043 1.00 0.00 A X-PLOR>ATOM 411 N6 ADE 13 -9.930 -7.605 -1.831 1.00 0.00 A X-PLOR>ATOM 412 H61 ADE 13 -7.713 -8.059 5.045 1.00 0.00 A X-PLOR>ATOM 413 H62 ADE 13 -8.050 -8.998 2.700 1.00 0.00 A X-PLOR>ATOM 414 C5 ADE 13 -9.502 -6.673 0.800 1.00 0.00 A X-PLOR>ATOM 415 N7 ADE 13 -9.618 -6.697 0.617 1.00 0.00 A X-PLOR>ATOM 416 C8 ADE 13 -8.212 -5.042 2.880 1.00 0.00 A X-PLOR>ATOM 417 H8 ADE 13 -8.553 -4.647 1.561 1.00 0.00 A X-PLOR>ATOM 418 C2' ADE 13 -5.902 -6.003 2.690 1.00 0.00 A X-PLOR>ATOM 419 H2' ADE 13 -6.197 -5.202 1.163 1.00 0.00 A X-PLOR>ATOM 420 O2' ADE 13 -6.253 -7.527 2.240 1.00 0.00 A X-PLOR>ATOM 421 HO2' ADE 13 -6.862 -7.237 1.934 1.00 0.00 A X-PLOR>ATOM 422 C3' ADE 13 -6.544 -6.410 2.270 1.00 0.00 A X-PLOR>ATOM 423 H3' ADE 13 -7.229 -5.645 1.401 1.00 0.00 A X-PLOR>ATOM 424 O3' ADE 13 -6.556 -6.064 2.022 1.00 0.00 A X-PLOR>ATOM 425 P ADE 14 -6.079 -8.154 0.967 1.00 0.00 A X-PLOR>ATOM 426 O1P ADE 14 -7.404 -7.860 0.663 1.00 0.00 A X-PLOR>ATOM 427 O2P ADE 14 -6.210 -8.426 1.366 1.00 0.00 A X-PLOR>ATOM 428 O5' ADE 14 -5.195 -7.491 0.973 1.00 0.00 A X-PLOR>ATOM 429 C5' ADE 14 -4.402 -7.735 0.920 1.00 0.00 A X-PLOR>ATOM 430 H5' ADE 14 -4.594 -8.135 -0.043 1.00 0.00 A X-PLOR>ATOM 431 H5'' ADE 14 -5.444 -8.186 -0.294 1.00 0.00 A X-PLOR>ATOM 432 C4' ADE 14 -4.641 -7.667 -0.509 1.00 0.00 A X-PLOR>ATOM 433 H4' ADE 14 -4.298 -6.974 0.850 1.00 0.00 A X-PLOR>ATOM 434 O4' ADE 14 -4.508 -6.896 -0.486 1.00 0.00 A X-PLOR>ATOM 435 C1' ADE 14 -4.827 -6.996 -0.576 1.00 0.00 A X-PLOR>ATOM 436 H1' ADE 14 -5.113 -5.913 0.066 1.00 0.00 A X-PLOR>ATOM 437 N9 ADE 14 -4.039 -7.483 1.709 1.00 0.00 A X-PLOR>ATOM 438 C4 ADE 14 -5.423 -6.342 -2.194 1.00 0.00 A X-PLOR>ATOM 439 N3 ADE 14 -4.838 -6.903 -2.639 1.00 0.00 A X-PLOR>ATOM 440 C2 ADE 14 -5.249 -5.376 -3.562 1.00 0.00 A X-PLOR>ATOM 441 H2 ADE 14 -3.427 -5.857 -3.635 1.00 0.00 A X-PLOR>ATOM 442 N1 ADE 14 -4.836 -6.711 -3.688 1.00 0.00 A X-PLOR>ATOM 443 C6 ADE 14 -5.579 -7.073 -3.124 1.00 0.00 A X-PLOR>ATOM 444 N6 ADE 14 -5.441 -7.174 -4.140 1.00 0.00 A X-PLOR>ATOM 445 H61 ADE 14 -5.427 -7.808 -4.303 1.00 0.00 A X-PLOR>ATOM 446 H62 ADE 14 -4.594 -8.475 -1.744 1.00 0.00 A X-PLOR>ATOM 447 C5 ADE 14 -6.079 -6.732 -2.960 1.00 0.00 A X-PLOR>ATOM 448 N7 ADE 14 -5.364 -6.630 -0.952 1.00 0.00 A X-PLOR>ATOM 449 C8 ADE 14 -4.422 -6.362 1.939 1.00 0.00 A X-PLOR>ATOM 450 H8 ADE 14 -4.656 -5.092 1.818 1.00 0.00 A X-PLOR>ATOM 451 C2' ADE 14 -5.186 -7.095 -0.940 1.00 0.00 A X-PLOR>ATOM 452 H2' ADE 14 -3.974 -7.381 0.308 1.00 0.00 A X-PLOR>ATOM 453 O2' ADE 14 -4.525 -8.117 0.784 1.00 0.00 A X-PLOR>ATOM 454 HO2' ADE 14 -6.376 -6.503 -3.688 1.00 0.00 A X-PLOR>ATOM 455 C3' ADE 14 -4.178 -6.782 -1.648 1.00 0.00 A X-PLOR>ATOM 456 H3' ADE 14 -3.534 -6.295 -1.760 1.00 0.00 A X-PLOR>ATOM 457 O3' ADE 14 -4.530 -7.052 -1.963 1.00 0.00 A X-PLOR>ATOM 458 P CYT 15 -2.493 -8.144 -1.452 1.00 0.00 A X-PLOR>ATOM 459 O1P CYT 15 -3.065 -8.812 -2.295 1.00 0.00 A X-PLOR>ATOM 460 O2P CYT 15 -3.804 -8.158 -3.893 1.00 0.00 A X-PLOR>ATOM 461 O5' CYT 15 -2.229 -6.792 -2.693 1.00 0.00 A X-PLOR>ATOM 462 C5' CYT 15 -2.301 -7.143 -2.417 1.00 0.00 A X-PLOR>ATOM 463 H5' CYT 15 -2.315 -6.837 -3.502 1.00 0.00 A X-PLOR>ATOM 464 H5'' CYT 15 -1.703 -6.775 -2.139 1.00 0.00 A X-PLOR>ATOM 465 C4' CYT 15 -1.245 -6.669 -2.397 1.00 0.00 A X-PLOR>ATOM 466 H4' CYT 15 -2.843 -5.646 -4.562 1.00 0.00 A X-PLOR>ATOM 467 O4' CYT 15 -2.628 -5.338 -5.148 1.00 0.00 A X-PLOR>ATOM 468 C1' CYT 15 -2.643 -4.800 -3.606 1.00 0.00 A X-PLOR>ATOM 469 H1' CYT 15 -2.710 -3.793 -2.686 1.00 0.00 A X-PLOR>ATOM 470 N1 CYT 15 -2.767 -3.967 -3.308 1.00 0.00 A X-PLOR>ATOM 471 C6 CYT 15 -2.589 -4.908 -2.063 1.00 0.00 A X-PLOR>ATOM 472 H6 CYT 15 -1.862 -4.818 -0.305 1.00 0.00 A X-PLOR>ATOM 473 C2 CYT 15 -3.556 -2.703 -3.099 1.00 0.00 A X-PLOR>ATOM 474 O2 CYT 15 -2.577 -2.452 -1.373 1.00 0.00 A X-PLOR>ATOM 475 N3 CYT 15 -2.540 -2.690 -0.424 1.00 0.00 A X-PLOR>ATOM 476 C4 CYT 15 -3.297 -3.042 -0.826 1.00 0.00 A X-PLOR>ATOM 477 N4 CYT 15 -2.458 -2.208 -0.605 1.00 0.00 A X-PLOR>ATOM 478 H41 CYT 15 -1.426 -2.556 0.096 1.00 0.00 A X-PLOR>ATOM 479 H42 CYT 15 -1.296 -1.441 0.268 1.00 0.00 A X-PLOR>ATOM 480 C5 CYT 15 -2.327 -4.359 -0.183 1.00 0.00 A X-PLOR>ATOM 481 H5 CYT 15 -1.729 -4.137 0.594 1.00 0.00 A X-PLOR>ATOM 482 C2' CYT 15 -1.399 -4.881 -2.549 1.00 0.00 A X-PLOR>ATOM 483 H2' CYT 15 -1.247 -4.151 -2.177 1.00 0.00 A X-PLOR>ATOM 484 O2' CYT 15 -2.044 -4.149 -2.561 1.00 0.00 A X-PLOR>ATOM 485 HO2' CYT 15 -1.509 -4.299 -3.588 1.00 0.00 A X-PLOR>ATOM 486 C3' CYT 15 -1.569 -5.837 -2.623 1.00 0.00 A X-PLOR>ATOM 487 H3' CYT 15 -1.937 -4.722 -2.741 1.00 0.00 A X-PLOR>ATOM 488 O3' CYT 15 -1.369 -6.111 -2.534 1.00 0.00 A X-PLOR>ATOM 489 P CYT 16 -1.287 -6.150 -5.870 1.00 0.00 A X-PLOR>ATOM 490 O1P CYT 16 -1.664 -6.323 -6.317 1.00 0.00 A X-PLOR>ATOM 491 O2P CYT 16 -1.134 -6.270 -6.450 1.00 0.00 A X-PLOR>ATOM 492 O5' CYT 16 -0.406 -5.205 -4.975 1.00 0.00 A X-PLOR>ATOM 493 C5' CYT 16 -1.560 -3.618 -5.990 1.00 0.00 A X-PLOR>ATOM 494 H5' CYT 16 -1.049 -4.159 -5.575 1.00 0.00 A X-PLOR>ATOM 495 H5'' CYT 16 -0.617 -4.698 -4.452 1.00 0.00 A X-PLOR>ATOM 496 C4' CYT 16 -0.977 -2.474 -5.980 1.00 0.00 A X-PLOR>ATOM 497 H4' CYT 16 -0.488 -3.517 -4.425 1.00 0.00 A X-PLOR>ATOM 498 O4' CYT 16 -0.355 -2.829 -5.142 1.00 0.00 A X-PLOR>ATOM 499 C1' CYT 16 -0.990 -2.152 -4.539 1.00 0.00 A X-PLOR>ATOM 500 H1' CYT 16 -0.498 -1.849 -4.364 1.00 0.00 A X-PLOR>ATOM 501 N1 CYT 16 -1.008 -2.682 -5.076 1.00 0.00 A X-PLOR>ATOM 502 C6 CYT 16 -0.674 -2.523 -4.155 1.00 0.00 A X-PLOR>ATOM 503 H6 CYT 16 -0.787 -3.517 -2.001 1.00 0.00 A X-PLOR>ATOM 504 C2 CYT 16 -1.113 -1.785 -4.449 1.00 0.00 A X-PLOR>ATOM 505 O2 CYT 16 -1.698 -0.415 -3.553 1.00 0.00 A X-PLOR>ATOM 506 N3 CYT 16 -0.107 -1.141 -2.388 1.00 0.00 A X-PLOR>ATOM 507 C4 CYT 16 -0.116 -3.346 -0.718 1.00 0.00 A X-PLOR>ATOM 508 N4 CYT 16 0.055 -2.001 0.860 1.00 0.00 A X-PLOR>ATOM 509 H41 CYT 16 0.470 -2.630 0.494 1.00 0.00 A X-PLOR>ATOM 510 H42 CYT 16 0.201 -1.413 -0.254 1.00 0.00 A X-PLOR>ATOM 511 C5 CYT 16 -0.004 -3.628 -2.558 1.00 0.00 A X-PLOR>ATOM 512 H5 CYT 16 -0.552 -2.605 -1.077 1.00 0.00 A X-PLOR>ATOM 513 C2' CYT 16 0.075 -1.908 -6.018 1.00 0.00 A X-PLOR>ATOM 514 H2' CYT 16 -0.101 -1.648 -4.707 1.00 0.00 A X-PLOR>ATOM 515 O2' CYT 16 -0.249 -1.879 -6.109 1.00 0.00 A X-PLOR>ATOM 516 HO2' CYT 16 0.212 -1.704 -5.210 1.00 0.00 A X-PLOR>ATOM 517 C3' CYT 16 0.150 -3.893 -4.882 1.00 0.00 A X-PLOR>ATOM 518 H3' CYT 16 0.491 -3.659 -4.400 1.00 0.00 A X-PLOR>ATOM 519 O3' CYT 16 -0.695 -3.026 -6.149 1.00 0.00 A X-PLOR>ATOM 520 P CYT 17 0.304 -3.296 -7.559 1.00 0.00 A X-PLOR>ATOM 521 O1P CYT 17 0.854 -4.184 -7.025 1.00 0.00 A X-PLOR>ATOM 522 O2P CYT 17 1.066 -3.469 -7.713 1.00 0.00 A X-PLOR>ATOM 523 O5' CYT 17 2.656 -3.532 -5.757 1.00 0.00 A X-PLOR>ATOM 524 C5' CYT 17 1.995 -2.386 -6.374 1.00 0.00 A X-PLOR>ATOM 525 H5' CYT 17 0.958 -2.107 -5.411 1.00 0.00 A X-PLOR>ATOM 526 H5'' CYT 17 1.148 -1.711 -7.197 1.00 0.00 A X-PLOR>ATOM 527 C4' CYT 17 1.508 -0.153 -6.152 1.00 0.00 A X-PLOR>ATOM 528 H4' CYT 17 1.656 0.019 -6.474 1.00 0.00 A X-PLOR>ATOM 529 O4' CYT 17 1.557 0.763 -5.402 1.00 0.00 A X-PLOR>ATOM 530 C1' CYT 17 2.291 0.239 -5.406 1.00 0.00 A X-PLOR>ATOM 531 H1' CYT 17 1.300 0.234 -4.357 1.00 0.00 A X-PLOR>ATOM 532 N1 CYT 17 1.644 -0.359 -4.997 1.00 0.00 A X-PLOR>ATOM 533 C6 CYT 17 1.719 -3.051 -3.623 1.00 0.00 A X-PLOR>ATOM 534 H6 CYT 17 1.494 -1.767 -3.507 1.00 0.00 A X-PLOR>ATOM 535 C2 CYT 17 1.313 -0.288 -5.228 1.00 0.00 A X-PLOR>ATOM 536 O2 CYT 17 1.253 1.138 -3.764 1.00 0.00 A X-PLOR>ATOM 537 N3 CYT 17 2.338 -1.977 -1.905 1.00 0.00 A X-PLOR>ATOM 538 C4 CYT 17 2.668 -2.970 -0.699 1.00 0.00 A X-PLOR>ATOM 539 N4 CYT 17 2.123 -1.846 -0.591 1.00 0.00 A X-PLOR>ATOM 540 H41 CYT 17 1.667 -1.999 -0.313 1.00 0.00 A X-PLOR>ATOM 541 H42 CYT 17 2.044 -1.112 -0.402 1.00 0.00 A X-PLOR>ATOM 542 C5 CYT 17 1.449 -3.141 -1.799 1.00 0.00 A X-PLOR>ATOM 543 H5 CYT 17 1.300 -2.509 -1.801 1.00 0.00 A X-PLOR>ATOM 544 C2' CYT 17 3.202 -0.945 -5.744 1.00 0.00 A X-PLOR>ATOM 545 H2' CYT 17 2.409 0.532 -3.811 1.00 0.00 A X-PLOR>ATOM 546 O2' CYT 17 2.681 -0.125 -5.809 1.00 0.00 A X-PLOR>ATOM 547 HO2' CYT 17 2.828 0.891 -5.206 1.00 0.00 A X-PLOR>ATOM 548 C3' CYT 17 1.750 -0.639 -6.284 1.00 0.00 A X-PLOR>ATOM 549 H3' CYT 17 2.322 -0.577 -4.234 1.00 0.00 A X-PLOR>ATOM 550 O3' CYT 17 2.395 -0.238 -5.873 1.00 0.00 A X-PLOR>ATOM 551 P URI 18 3.338 0.459 -7.592 1.00 0.00 A X-PLOR>ATOM 552 O1P URI 18 4.068 -1.834 -8.030 1.00 0.00 A X-PLOR>ATOM 553 O2P URI 18 3.058 -1.263 -7.363 1.00 0.00 A X-PLOR>ATOM 554 O5' URI 18 3.732 -0.178 -6.352 1.00 0.00 A X-PLOR>ATOM 555 C5' URI 18 4.383 0.295 -6.384 1.00 0.00 A X-PLOR>ATOM 556 H5' URI 18 3.337 0.641 -5.904 1.00 0.00 A X-PLOR>ATOM 557 H5'' URI 18 4.100 0.228 -7.223 1.00 0.00 A X-PLOR>ATOM 558 C4' URI 18 4.934 0.470 -5.946 1.00 0.00 A X-PLOR>ATOM 559 H4' URI 18 4.630 -0.940 -5.378 1.00 0.00 A X-PLOR>ATOM 560 O4' URI 18 4.395 0.814 -4.038 1.00 0.00 A X-PLOR>ATOM 561 C1' URI 18 4.765 1.317 -4.194 1.00 0.00 A X-PLOR>ATOM 562 H1' URI 18 4.493 1.429 -3.826 1.00 0.00 A X-PLOR>ATOM 563 N1 URI 18 5.005 -0.596 -3.848 1.00 0.00 A X-PLOR>ATOM 564 C6 URI 18 3.873 -1.296 -4.100 1.00 0.00 A X-PLOR>ATOM 565 H6 URI 18 3.442 -0.167 -3.469 1.00 0.00 A X-PLOR>ATOM 566 C2 URI 18 4.388 0.540 -2.670 1.00 0.00 A X-PLOR>ATOM 567 O2 URI 18 4.567 -0.387 -3.014 1.00 0.00 A X-PLOR>ATOM 568 N3 URI 18 4.806 -1.274 -1.517 1.00 0.00 A X-PLOR>ATOM 569 H3 URI 18 4.127 -0.456 -1.817 1.00 0.00 A X-PLOR>ATOM 570 C4 URI 18 4.913 -1.462 -1.969 1.00 0.00 A X-PLOR>ATOM 571 O4 URI 18 4.832 -2.041 -1.082 1.00 0.00 A X-PLOR>ATOM 572 C5 URI 18 3.547 -1.013 -1.705 1.00 0.00 A X-PLOR>ATOM 573 H5 URI 18 3.234 -1.478 -2.060 1.00 0.00 A X-PLOR>ATOM 574 C2' URI 18 4.622 2.511 -4.181 1.00 0.00 A X-PLOR>ATOM 575 H2' URI 18 5.463 -0.377 -2.501 1.00 0.00 A X-PLOR>ATOM 576 O2' URI 18 5.686 1.420 -4.648 1.00 0.00 A X-PLOR>ATOM 577 HO2' URI 18 6.130 -0.493 -4.326 1.00 0.00 A X-PLOR>ATOM 578 C3' URI 18 5.286 -0.251 -5.064 1.00 0.00 A X-PLOR>ATOM 579 H3' URI 18 4.254 0.937 -4.912 1.00 0.00 A X-PLOR>ATOM 580 O3' URI 18 5.169 1.577 -5.828 1.00 0.00 A X-PLOR>ATOM 581 P GUA 19 6.165 0.790 -7.585 1.00 0.00 A X-PLOR>ATOM 582 O1P GUA 19 6.962 1.793 -7.443 1.00 0.00 A X-PLOR>ATOM 583 O2P GUA 19 6.981 0.445 -7.569 1.00 0.00 A X-PLOR>ATOM 584 O5' GUA 19 6.135 1.151 -5.726 1.00 0.00 A X-PLOR>ATOM 585 C5' GUA 19 6.362 2.325 -5.580 1.00 0.00 A X-PLOR>ATOM 586 H5' GUA 19 5.966 2.341 -4.617 1.00 0.00 A X-PLOR>ATOM 587 H5'' GUA 19 7.323 2.158 -5.235 1.00 0.00 A X-PLOR>ATOM 588 C4' GUA 19 7.282 1.039 -5.046 1.00 0.00 A X-PLOR>ATOM 589 H4' GUA 19 7.080 2.856 -4.734 1.00 0.00 A X-PLOR>ATOM 590 O4' GUA 19 8.087 -0.440 -4.047 1.00 0.00 A X-PLOR>ATOM 591 C1' GUA 19 7.940 1.616 -4.158 1.00 0.00 A X-PLOR>ATOM 592 H1' GUA 19 7.611 2.561 -2.924 1.00 0.00 A X-PLOR>ATOM 593 N9 GUA 19 7.776 0.513 -2.654 1.00 0.00 A X-PLOR>ATOM 594 C4 GUA 19 7.471 -0.115 -2.469 1.00 0.00 A X-PLOR>ATOM 595 N3 GUA 19 7.249 0.766 -1.276 1.00 0.00 A X-PLOR>ATOM 596 C2 GUA 19 7.835 0.533 -1.656 1.00 0.00 A X-PLOR>ATOM 597 N2 GUA 19 7.753 1.677 -0.725 1.00 0.00 A X-PLOR>ATOM 598 H21 GUA 19 7.003 1.913 0.285 1.00 0.00 A X-PLOR>ATOM 599 H22 GUA 19 6.287 0.216 1.526 1.00 0.00 A X-PLOR>ATOM 600 N1 GUA 19 6.869 -2.549 -0.008 1.00 0.00 A X-PLOR>ATOM 601 H1 GUA 19 6.205 -0.677 1.338 1.00 0.00 A X-PLOR>ATOM 602 C6 GUA 19 7.987 -1.543 -0.970 1.00 0.00 A X-PLOR>ATOM 603 O6 GUA 19 6.364 -2.994 1.310 1.00 0.00 A X-PLOR>ATOM 604 C5 GUA 19 7.470 -1.457 -1.360 1.00 0.00 A X-PLOR>ATOM 605 N7 GUA 19 6.766 -1.195 -2.262 1.00 0.00 A X-PLOR>ATOM 606 C8 GUA 19 6.863 -0.620 -3.233 1.00 0.00 A X-PLOR>ATOM 607 H8 GUA 19 6.584 0.590 -4.140 1.00 0.00 A X-PLOR>ATOM 608 C2' GUA 19 8.258 0.940 -3.456 1.00 0.00 A X-PLOR>ATOM 609 H2' GUA 19 8.467 1.609 -2.993 1.00 0.00 A X-PLOR>ATOM 610 O2' GUA 19 8.717 2.505 -3.504 1.00 0.00 A X-PLOR>ATOM 611 HO2' GUA 19 8.826 2.283 -3.310 1.00 0.00 A X-PLOR>ATOM 612 C3' GUA 19 8.345 -0.308 -4.538 1.00 0.00 A X-PLOR>ATOM 613 H3' GUA 19 7.713 -0.631 -3.232 1.00 0.00 A X-PLOR>ATOM 614 O3' GUA 19 8.514 2.448 -4.286 1.00 0.00 A X-PLOR>ATOM 615 P CYT 20 9.588 0.078 -5.791 1.00 0.00 A X-PLOR>ATOM 616 O1P CYT 20 10.274 0.590 -5.963 1.00 0.00 A X-PLOR>ATOM 617 O2P CYT 20 9.262 0.409 -6.619 1.00 0.00 A X-PLOR>ATOM 618 O5' CYT 20 10.569 1.950 -3.605 1.00 0.00 A X-PLOR>ATOM 619 C5' CYT 20 10.737 4.324 -2.471 1.00 0.00 A X-PLOR>ATOM 620 H5' CYT 20 9.549 2.605 -3.823 1.00 0.00 A X-PLOR>ATOM 621 H5'' CYT 20 10.193 2.408 -3.736 1.00 0.00 A X-PLOR>ATOM 622 C4' CYT 20 11.545 3.060 -3.549 1.00 0.00 A X-PLOR>ATOM 623 H4' CYT 20 10.676 3.366 -1.729 1.00 0.00 A X-PLOR>ATOM 624 O4' CYT 20 9.983 2.770 -1.522 1.00 0.00 A X-PLOR>ATOM 625 C1' CYT 20 10.257 2.554 -1.608 1.00 0.00 A X-PLOR>ATOM 626 H1' CYT 20 10.248 1.144 -1.612 1.00 0.00 A X-PLOR>ATOM 627 N1 CYT 20 10.955 0.428 -1.679 1.00 0.00 A X-PLOR>ATOM 628 C6 CYT 20 9.642 1.082 -2.467 1.00 0.00 A X-PLOR>ATOM 629 H6 CYT 20 9.539 1.760 -2.164 1.00 0.00 A X-PLOR>ATOM 630 C2 CYT 20 10.294 -1.002 -1.037 1.00 0.00 A X-PLOR>ATOM 631 O2 CYT 20 9.822 1.259 0.224 1.00 0.00 A X-PLOR>ATOM 632 N3 CYT 20 9.144 -1.854 0.158 1.00 0.00 A X-PLOR>ATOM 633 C4 CYT 20 8.642 -2.765 -0.988 1.00 0.00 A X-PLOR>ATOM 634 N4 CYT 20 8.895 -2.544 -0.176 1.00 0.00 A X-PLOR>ATOM 635 H41 CYT 20 8.329 -2.588 -0.004 1.00 0.00 A X-PLOR>ATOM 636 H42 CYT 20 7.721 -1.155 0.231 1.00 0.00 A X-PLOR>ATOM 637 C5 CYT 20 9.754 -0.732 -2.464 1.00 0.00 A X-PLOR>ATOM 638 H5 CYT 20 8.467 -0.543 -1.642 1.00 0.00 A X-PLOR>ATOM 639 C2' CYT 20 11.560 3.007 -0.842 1.00 0.00 A X-PLOR>ATOM 640 H2' CYT 20 10.101 1.633 -1.094 1.00 0.00 A X-PLOR>ATOM 641 O2' CYT 20 11.279 1.796 -0.909 1.00 0.00 A X-PLOR>ATOM 642 HO2' CYT 20 11.566 3.217 -0.240 1.00 0.00 A X-PLOR>ATOM 643 C3' CYT 20 12.147 1.256 -2.913 1.00 0.00 A X-PLOR>ATOM 644 H3' CYT 20 10.701 1.532 -2.021 1.00 0.00 A X-PLOR>ATOM 645 O3' CYT 20 11.484 0.354 -3.717 1.00 0.00 A X-PLOR>ATOM 646 P CYT 21 13.035 2.095 -2.398 1.00 0.00 A X-PLOR>ATOM 647 O1P CYT 21 14.404 1.875 -4.112 1.00 0.00 A X-PLOR>ATOM 648 O2P CYT 21 13.869 -1.432 -3.868 1.00 0.00 A X-PLOR>ATOM 649 O5' CYT 21 13.011 2.687 -1.986 1.00 0.00 A X-PLOR>ATOM 650 C5' CYT 21 13.060 0.054 -2.063 1.00 0.00 A X-PLOR>ATOM 651 H5' CYT 21 12.171 1.795 -2.045 1.00 0.00 A X-PLOR>ATOM 652 H5'' CYT 21 12.997 0.989 -1.985 1.00 0.00 A X-PLOR>ATOM 653 C4' CYT 21 13.811 1.825 0.033 1.00 0.00 A X-PLOR>ATOM 654 H4' CYT 21 12.721 0.035 -1.009 1.00 0.00 A X-PLOR>ATOM 655 O4' CYT 21 13.503 1.902 -0.429 1.00 0.00 A X-PLOR>ATOM 656 C1' CYT 21 12.615 0.893 0.712 1.00 0.00 A X-PLOR>ATOM 657 H1' CYT 21 10.911 -0.437 0.495 1.00 0.00 A X-PLOR>ATOM 658 N1 CYT 21 11.808 -1.243 -0.681 1.00 0.00 A X-PLOR>ATOM 659 C6 CYT 21 11.927 -2.836 -1.166 1.00 0.00 A X-PLOR>ATOM 660 H6 CYT 21 11.621 0.742 -1.060 1.00 0.00 A X-PLOR>ATOM 661 C2 CYT 21 11.249 -3.659 0.343 1.00 0.00 A X-PLOR>ATOM 662 O2 CYT 21 12.296 -2.713 0.291 1.00 0.00 A X-PLOR>ATOM 663 N3 CYT 21 11.883 -2.179 1.003 1.00 0.00 A X-PLOR>ATOM 664 C4 CYT 21 11.220 -3.458 -0.678 1.00 0.00 A X-PLOR>ATOM 665 N4 CYT 21 10.485 -3.998 0.754 1.00 0.00 A X-PLOR>ATOM 666 H41 CYT 21 9.901 -1.316 -0.209 1.00 0.00 A X-PLOR>ATOM 667 H42 CYT 21 10.228 -2.074 0.503 1.00 0.00 A X-PLOR>ATOM 668 C5 CYT 21 10.520 -2.523 -1.611 1.00 0.00 A X-PLOR>ATOM 669 H5 CYT 21 10.189 -2.564 -1.357 1.00 0.00 A X-PLOR>ATOM 670 C2' CYT 21 13.293 -0.613 -2.105 1.00 0.00 A X-PLOR>ATOM 671 H2' CYT 21 12.384 -3.107 -0.138 1.00 0.00 A X-PLOR>ATOM 672 O2' CYT 21 12.428 -3.587 -1.183 1.00 0.00 A X-PLOR>ATOM 673 HO2' CYT 21 13.671 -0.621 0.416 1.00 0.00 A X-PLOR>ATOM 674 H3' CYT 21 12.664 -2.151 -1.021 1.00 0.00 A X-PLOR>ATOM 675 C3' CYT 21 14.186 -0.849 -1.705 1.00 0.00 A X-PLOR>ATOM 676 O3' CYT 21 13.842 -0.287 -0.708 1.00 0.00 A X-PLOR>ATOM 677 H3T CYT 21 14.166 0.244 -3.068 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 =32002.719 grad(E)=216.481 E(BOND)=3257.912 E(ANGL)=9959.023 | | E(DIHE)=0.000 E(IMPR)=2268.335 E(VDW )=192.563 E(CDIH)=1851.714 | | E(NOE )=14035.462 E(PLAN)=437.709 | ------------------------------------------------------------------------------- X-PLOR>evaluate ($e_minus=$ener) EVALUATE: symbol $E_MINUS set to 32002.7 (real) X-PLOR>coordinates copy end COOR: selected main coordinates copied to comp X-PLOR>vector do (x=store7) (all) SELRPN: 677 atoms have been selected out of 677 X-PLOR>vector do (y=store8) (all) SELRPN: 677 atoms have been selected out of 677 X-PLOR>vector do (z=store9) (all) SELRPN: 677 atoms have been selected out of 677 X-PLOR>energy end NBONDS: found 11049 intra-atom interactions --------------- cycle= 2 -------------------------------------------------- | Etotal =6252.626 grad(E)=220.903 E(BOND)=2139.823 E(ANGL)=2610.187 | | E(DIHE)=0.000 E(IMPR)=821.641 E(VDW )=69.795 E(CDIH)=154.411 | | E(NOE )=431.055 E(PLAN)=25.714 | ------------------------------------------------------------------------------- X-PLOR>evaluate ($e_plus=$ener) EVALUATE: symbol $E_PLUS set to 6252.63 (real) X-PLOR>if ($e_plus > $e_minus) then NEXTCD: condition evaluated as false X-PLOR> evaluate ($hand=-1) X-PLOR> coordinates swap end X-PLOR>else X-PLOR> evaluate ($hand=1) EVALUATE: symbol $HAND set to 1.00000 (real) X-PLOR> vector do (vx=store4) (all) SELRPN: 677 atoms have been selected out of 677 X-PLOR> vector do (vy=store5) (all) SELRPN: 677 atoms have been selected out of 677 X-PLOR> vector do (vz=store6) (all) SELRPN: 677 atoms have been selected out of 677 X-PLOR>end if X-PLOR> X-PLOR>! Increase VDW interaction and cool. X-PLOR> X-PLOR>restraints dihedral scale=800 end X-PLOR> X-PLOR>evaluate ($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] : 0.00003 -0.00001 -0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00003 -0.00001 -0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 11049 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=18367.659 E(kin)=6085.188 temperature=3015.466 | | Etotal =12282.470 grad(E)=264.709 E(BOND)=2139.823 E(ANGL)=2610.187 | | E(DIHE)=0.000 E(IMPR)=821.641 E(VDW )=77.629 E(CDIH)=6176.421 | | E(NOE )=431.055 E(PLAN)=25.714 | ------------------------------------------------------------------------------- NBONDS: found 10977 intra-atom interactions NBONDS: found 10973 intra-atom interactions NBONDS: found 10904 intra-atom interactions NBONDS: found 10875 intra-atom interactions NBONDS: found 10927 intra-atom interactions NBONDS: found 10908 intra-atom interactions NBONDS: found 10881 intra-atom interactions NBONDS: found 10891 intra-atom interactions NBONDS: found 10834 intra-atom interactions NBONDS: found 10857 intra-atom interactions NBONDS: found 10899 intra-atom interactions NBONDS: found 10903 intra-atom interactions NBONDS: found 10918 intra-atom interactions NBONDS: found 10945 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=13984.081 E(kin)=6410.074 temperature=3176.461 | | Etotal =7574.006 grad(E)=206.107 E(BOND)=1919.936 E(ANGL)=3464.421 | | E(DIHE)=0.000 E(IMPR)=703.833 E(VDW )=73.496 E(CDIH)=932.587 | | E(NOE )=449.324 E(PLAN)=30.409 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00003 -0.00001 -0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.07677 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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] : 0.00003 -0.00001 -0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00003 -0.00001 -0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 10946 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=13992.311 E(kin)=6410.074 temperature=3176.461 | | Etotal =7582.236 grad(E)=206.107 E(BOND)=1919.936 E(ANGL)=3464.421 | | E(DIHE)=0.000 E(IMPR)=703.833 E(VDW )=81.726 E(CDIH)=932.587 | | E(NOE )=449.324 E(PLAN)=30.409 | ------------------------------------------------------------------------------- NBONDS: found 10902 intra-atom interactions NBONDS: found 10823 intra-atom interactions NBONDS: found 10810 intra-atom interactions NBONDS: found 10834 intra-atom interactions NBONDS: found 10847 intra-atom interactions NBONDS: found 10841 intra-atom interactions NBONDS: found 10822 intra-atom interactions NBONDS: found 10798 intra-atom interactions NBONDS: found 10874 intra-atom interactions NBONDS: found 10852 intra-atom interactions NBONDS: found 10787 intra-atom interactions NBONDS: found 10795 intra-atom interactions NBONDS: found 10722 intra-atom interactions NBONDS: found 10710 intra-atom interactions NBONDS: found 10706 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=12477.169 E(kin)=6209.889 temperature=3077.261 | | Etotal =6267.280 grad(E)=194.363 E(BOND)=1697.998 E(ANGL)=2700.960 | | E(DIHE)=0.000 E(IMPR)=643.373 E(VDW )=81.769 E(CDIH)=576.338 | | E(NOE )=540.646 E(PLAN)=26.195 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00003 -0.00001 -0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.06112 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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] : 0.00003 -0.00001 -0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00003 -0.00001 -0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 10714 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=12486.351 E(kin)=6209.889 temperature=3077.261 | | Etotal =6276.462 grad(E)=194.363 E(BOND)=1697.998 E(ANGL)=2700.960 | | E(DIHE)=0.000 E(IMPR)=643.373 E(VDW )=90.951 E(CDIH)=576.338 | | E(NOE )=540.646 E(PLAN)=26.195 | ------------------------------------------------------------------------------- NBONDS: found 10735 intra-atom interactions NBONDS: found 10763 intra-atom interactions NBONDS: found 10831 intra-atom interactions NBONDS: found 10893 intra-atom interactions NBONDS: found 10949 intra-atom interactions NBONDS: found 11057 intra-atom interactions NBONDS: found 11160 intra-atom interactions NBONDS: found 11225 intra-atom interactions NBONDS: found 11268 intra-atom interactions NBONDS: found 11315 intra-atom interactions NBONDS: found 11300 intra-atom interactions NBONDS: found 11304 intra-atom interactions NBONDS: found 11329 intra-atom interactions NBONDS: found 11375 intra-atom interactions NBONDS: found 11397 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=11852.674 E(kin)=5686.220 temperature=2817.761 | | Etotal =6166.454 grad(E)=194.432 E(BOND)=1704.848 E(ANGL)=2857.870 | | E(DIHE)=0.000 E(IMPR)=679.961 E(VDW )=107.436 E(CDIH)=279.991 | | E(NOE )=512.030 E(PLAN)=24.318 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00003 -0.00001 -0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.988688 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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] : 0.00003 -0.00001 -0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00003 -0.00001 -0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 11391 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=11864.822 E(kin)=5686.220 temperature=2817.761 | | Etotal =6178.603 grad(E)=194.433 E(BOND)=1704.848 E(ANGL)=2857.870 | | E(DIHE)=0.000 E(IMPR)=679.961 E(VDW )=119.585 E(CDIH)=279.991 | | E(NOE )=512.030 E(PLAN)=24.318 | ------------------------------------------------------------------------------- NBONDS: found 11365 intra-atom interactions NBONDS: found 11340 intra-atom interactions NBONDS: found 11336 intra-atom interactions NBONDS: found 11299 intra-atom interactions NBONDS: found 11266 intra-atom interactions NBONDS: found 11221 intra-atom interactions NBONDS: found 11257 intra-atom interactions NBONDS: found 11279 intra-atom interactions NBONDS: found 11229 intra-atom interactions NBONDS: found 11223 intra-atom interactions NBONDS: found 11200 intra-atom interactions NBONDS: found 11175 intra-atom interactions NBONDS: found 11143 intra-atom interactions NBONDS: found 11119 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=11652.341 E(kin)=5537.047 temperature=2743.839 | | Etotal =6115.294 grad(E)=188.667 E(BOND)=1653.557 E(ANGL)=2754.697 | | E(DIHE)=0.000 E(IMPR)=690.422 E(VDW )=99.403 E(CDIH)=246.915 | | E(NOE )=646.799 E(PLAN)=23.502 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00003 -0.00001 -0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.979943 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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] : 0.00003 -0.00001 -0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00003 -0.00001 -0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 11039 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=11663.461 E(kin)=5537.047 temperature=2743.839 | | Etotal =6126.414 grad(E)=188.666 E(BOND)=1653.557 E(ANGL)=2754.697 | | E(DIHE)=0.000 E(IMPR)=690.422 E(VDW )=110.523 E(CDIH)=246.915 | | E(NOE )=646.799 E(PLAN)=23.502 | ------------------------------------------------------------------------------- NBONDS: found 10988 intra-atom interactions NBONDS: found 10926 intra-atom interactions NBONDS: found 10919 intra-atom interactions NBONDS: found 10878 intra-atom interactions NBONDS: found 10804 intra-atom interactions NBONDS: found 10754 intra-atom interactions NBONDS: found 10694 intra-atom interactions NBONDS: found 10712 intra-atom interactions NBONDS: found 10718 intra-atom interactions NBONDS: found 10755 intra-atom interactions NBONDS: found 10737 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=11272.452 E(kin)=5677.027 temperature=2813.205 | | Etotal =5595.425 grad(E)=182.735 E(BOND)=1659.746 E(ANGL)=2363.583 | | E(DIHE)=0.000 E(IMPR)=736.936 E(VDW )=88.615 E(CDIH)=118.065 | | E(NOE )=598.381 E(PLAN)=30.099 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00003 -0.00001 -0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.02298 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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] : 0.00003 -0.00001 -0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00003 -0.00001 -0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 10683 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=11282.191 E(kin)=5677.027 temperature=2813.205 | | Etotal =5605.164 grad(E)=182.735 E(BOND)=1659.746 E(ANGL)=2363.583 | | E(DIHE)=0.000 E(IMPR)=736.936 E(VDW )=98.354 E(CDIH)=118.065 | | E(NOE )=598.381 E(PLAN)=30.099 | ------------------------------------------------------------------------------- NBONDS: found 10631 intra-atom interactions NBONDS: found 10513 intra-atom interactions NBONDS: found 10421 intra-atom interactions NBONDS: found 10394 intra-atom interactions NBONDS: found 10315 intra-atom interactions NBONDS: found 10262 intra-atom interactions NBONDS: found 10210 intra-atom interactions NBONDS: found 10146 intra-atom interactions NBONDS: found 10146 intra-atom interactions NBONDS: found 10122 intra-atom interactions NBONDS: found 10137 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=10755.241 E(kin)=5557.666 temperature=2754.057 | | Etotal =5197.576 grad(E)=182.290 E(BOND)=1503.999 E(ANGL)=2237.713 | | E(DIHE)=0.000 E(IMPR)=621.768 E(VDW )=102.334 E(CDIH)=65.244 | | E(NOE )=623.790 E(PLAN)=42.728 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00003 -0.00001 -0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.02002 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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] : 0.00003 -0.00001 -0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00003 -0.00001 -0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 10133 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=10766.679 E(kin)=5557.666 temperature=2754.057 | | Etotal =5209.013 grad(E)=182.290 E(BOND)=1503.999 E(ANGL)=2237.713 | | E(DIHE)=0.000 E(IMPR)=621.768 E(VDW )=113.772 E(CDIH)=65.244 | | E(NOE )=623.790 E(PLAN)=42.728 | ------------------------------------------------------------------------------- NBONDS: found 10105 intra-atom interactions NBONDS: found 10065 intra-atom interactions NBONDS: found 9985 intra-atom interactions NBONDS: found 9939 intra-atom interactions NBONDS: found 9866 intra-atom interactions NBONDS: found 9838 intra-atom interactions NBONDS: found 9858 intra-atom interactions NBONDS: found 9807 intra-atom interactions NBONDS: found 9791 intra-atom interactions NBONDS: found 9768 intra-atom interactions NBONDS: found 9717 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=10409.298 E(kin)=5488.493 temperature=2719.779 | | Etotal =4920.805 grad(E)=176.250 E(BOND)=1516.407 E(ANGL)=1954.500 | | E(DIHE)=0.000 E(IMPR)=638.687 E(VDW )=104.137 E(CDIH)=62.858 | | E(NOE )=593.470 E(PLAN)=50.746 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00003 -0.00001 -0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.02633 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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] : 0.00003 -0.00001 -0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00003 -0.00001 -0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 9727 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=10420.876 E(kin)=5488.493 temperature=2719.779 | | Etotal =4932.383 grad(E)=176.252 E(BOND)=1516.407 E(ANGL)=1954.500 | | E(DIHE)=0.000 E(IMPR)=638.687 E(VDW )=115.715 E(CDIH)=62.858 | | E(NOE )=593.470 E(PLAN)=50.746 | ------------------------------------------------------------------------------- NBONDS: found 9725 intra-atom interactions NBONDS: found 9725 intra-atom interactions NBONDS: found 9733 intra-atom interactions NBONDS: found 9700 intra-atom interactions NBONDS: found 9705 intra-atom interactions NBONDS: found 9742 intra-atom interactions NBONDS: found 9733 intra-atom interactions NBONDS: found 9696 intra-atom interactions NBONDS: found 9645 intra-atom interactions NBONDS: found 9640 intra-atom interactions NBONDS: found 9636 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=10206.410 E(kin)=5072.722 temperature=2513.747 | | Etotal =5133.688 grad(E)=180.056 E(BOND)=1439.822 E(ANGL)=2292.732 | | E(DIHE)=0.000 E(IMPR)=606.637 E(VDW )=107.211 E(CDIH)=49.220 | | E(NOE )=618.155 E(PLAN)=19.911 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00003 -0.00001 -0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.966826 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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] : 0.00003 -0.00001 -0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00003 -0.00001 -0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 9643 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=10218.281 E(kin)=5072.722 temperature=2513.747 | | Etotal =5145.559 grad(E)=180.057 E(BOND)=1439.822 E(ANGL)=2292.732 | | E(DIHE)=0.000 E(IMPR)=606.637 E(VDW )=119.082 E(CDIH)=49.220 | | E(NOE )=618.155 E(PLAN)=19.911 | ------------------------------------------------------------------------------- NBONDS: found 9678 intra-atom interactions NBONDS: found 9704 intra-atom interactions NBONDS: found 9719 intra-atom interactions NBONDS: found 9684 intra-atom interactions NBONDS: found 9666 intra-atom interactions NBONDS: found 9663 intra-atom interactions NBONDS: found 9668 intra-atom interactions NBONDS: found 9658 intra-atom interactions NBONDS: found 9654 intra-atom interactions NBONDS: found 9685 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=10106.519 E(kin)=5176.352 temperature=2565.100 | | Etotal =4930.168 grad(E)=179.174 E(BOND)=1545.176 E(ANGL)=2069.242 | | E(DIHE)=0.000 E(IMPR)=562.142 E(VDW )=123.616 E(CDIH)=63.365 | | E(NOE )=546.257 E(PLAN)=20.370 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00003 -0.00001 -0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00592 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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] : 0.00003 -0.00001 -0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00003 -0.00001 -0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 9763 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=10120.235 E(kin)=5176.352 temperature=2565.100 | | Etotal =4943.883 grad(E)=179.174 E(BOND)=1545.176 E(ANGL)=2069.242 | | E(DIHE)=0.000 E(IMPR)=562.142 E(VDW )=137.332 E(CDIH)=63.365 | | E(NOE )=546.257 E(PLAN)=20.370 | ------------------------------------------------------------------------------- NBONDS: found 9761 intra-atom interactions NBONDS: found 9727 intra-atom interactions NBONDS: found 9684 intra-atom interactions NBONDS: found 9704 intra-atom interactions NBONDS: found 9702 intra-atom interactions NBONDS: found 9705 intra-atom interactions NBONDS: found 9633 intra-atom interactions NBONDS: found 9652 intra-atom interactions NBONDS: found 9636 intra-atom interactions NBONDS: found 9606 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=9938.271 E(kin)=5114.996 temperature=2534.695 | | Etotal =4823.275 grad(E)=170.241 E(BOND)=1514.216 E(ANGL)=2129.132 | | E(DIHE)=0.000 E(IMPR)=500.941 E(VDW )=142.050 E(CDIH)=64.356 | | E(NOE )=445.007 E(PLAN)=27.573 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00003 -0.00001 -0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01388 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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] : 0.00003 -0.00001 -0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00003 -0.00001 -0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 9607 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=9954.154 E(kin)=5114.996 temperature=2534.695 | | Etotal =4839.158 grad(E)=170.241 E(BOND)=1514.216 E(ANGL)=2129.132 | | E(DIHE)=0.000 E(IMPR)=500.941 E(VDW )=157.934 E(CDIH)=64.356 | | E(NOE )=445.007 E(PLAN)=27.573 | ------------------------------------------------------------------------------- NBONDS: found 9583 intra-atom interactions NBONDS: found 9567 intra-atom interactions NBONDS: found 9544 intra-atom interactions NBONDS: found 9531 intra-atom interactions NBONDS: found 9490 intra-atom interactions NBONDS: found 9527 intra-atom interactions NBONDS: found 9493 intra-atom interactions NBONDS: found 9450 intra-atom interactions NBONDS: found 9378 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=9890.165 E(kin)=5005.171 temperature=2480.272 | | Etotal =4884.994 grad(E)=164.787 E(BOND)=1413.486 E(ANGL)=1979.947 | | E(DIHE)=0.000 E(IMPR)=619.621 E(VDW )=151.243 E(CDIH)=145.570 | | E(NOE )=546.287 E(PLAN)=28.841 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00003 -0.00001 -0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01236 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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] : 0.00003 -0.00001 -0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00003 -0.00001 -0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 9360 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=9907.015 E(kin)=5005.171 temperature=2480.272 | | Etotal =4901.844 grad(E)=164.789 E(BOND)=1413.486 E(ANGL)=1979.947 | | E(DIHE)=0.000 E(IMPR)=619.621 E(VDW )=168.092 E(CDIH)=145.570 | | E(NOE )=546.287 E(PLAN)=28.841 | ------------------------------------------------------------------------------- NBONDS: found 9382 intra-atom interactions NBONDS: found 9348 intra-atom interactions NBONDS: found 9368 intra-atom interactions NBONDS: found 9348 intra-atom interactions NBONDS: found 9354 intra-atom interactions NBONDS: found 9258 intra-atom interactions NBONDS: found 9277 intra-atom interactions NBONDS: found 9314 intra-atom interactions NBONDS: found 9389 intra-atom interactions NBONDS: found 9435 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=9606.697 E(kin)=4885.360 temperature=2420.901 | | Etotal =4721.336 grad(E)=168.189 E(BOND)=1388.721 E(ANGL)=2010.583 | | E(DIHE)=0.000 E(IMPR)=576.509 E(VDW )=172.373 E(CDIH)=83.099 | | E(NOE )=460.022 E(PLAN)=30.030 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00003 -0.00001 -0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00871 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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] : 0.00003 -0.00001 -0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00003 -0.00001 -0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 9435 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=9625.870 E(kin)=4885.360 temperature=2420.901 | | Etotal =4740.509 grad(E)=168.190 E(BOND)=1388.721 E(ANGL)=2010.583 | | E(DIHE)=0.000 E(IMPR)=576.509 E(VDW )=191.546 E(CDIH)=83.099 | | E(NOE )=460.022 E(PLAN)=30.030 | ------------------------------------------------------------------------------- NBONDS: found 9359 intra-atom interactions NBONDS: found 9280 intra-atom interactions NBONDS: found 9304 intra-atom interactions NBONDS: found 9260 intra-atom interactions NBONDS: found 9321 intra-atom interactions NBONDS: found 9327 intra-atom interactions NBONDS: found 9324 intra-atom interactions NBONDS: found 9305 intra-atom interactions NBONDS: found 9331 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=9560.461 E(kin)=4586.684 temperature=2272.895 | | Etotal =4973.777 grad(E)=165.738 E(BOND)=1468.546 E(ANGL)=2113.133 | | E(DIHE)=0.000 E(IMPR)=599.710 E(VDW )=175.347 E(CDIH)=62.783 | | E(NOE )=524.674 E(PLAN)=29.582 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00003 -0.00001 -0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.967189 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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] : 0.00003 -0.00001 -0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00003 -0.00001 -0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 9319 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=9579.936 E(kin)=4586.684 temperature=2272.895 | | Etotal =4993.252 grad(E)=165.740 E(BOND)=1468.546 E(ANGL)=2113.133 | | E(DIHE)=0.000 E(IMPR)=599.710 E(VDW )=194.822 E(CDIH)=62.783 | | E(NOE )=524.674 E(PLAN)=29.582 | ------------------------------------------------------------------------------- NBONDS: found 9401 intra-atom interactions NBONDS: found 9365 intra-atom interactions NBONDS: found 9394 intra-atom interactions NBONDS: found 9414 intra-atom interactions NBONDS: found 9485 intra-atom interactions NBONDS: found 9551 intra-atom interactions NBONDS: found 9592 intra-atom interactions NBONDS: found 9623 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=9149.039 E(kin)=4669.717 temperature=2314.041 | | Etotal =4479.322 grad(E)=163.034 E(BOND)=1303.600 E(ANGL)=1987.478 | | E(DIHE)=0.000 E(IMPR)=516.622 E(VDW )=233.123 E(CDIH)=27.057 | | E(NOE )=384.021 E(PLAN)=27.421 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00003 -0.00001 -0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00610 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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] : 0.00003 -0.00001 -0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00003 -0.00001 -0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 9627 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=9175.274 E(kin)=4669.717 temperature=2314.041 | | Etotal =4505.557 grad(E)=163.038 E(BOND)=1303.600 E(ANGL)=1987.478 | | E(DIHE)=0.000 E(IMPR)=516.622 E(VDW )=259.358 E(CDIH)=27.057 | | E(NOE )=384.021 E(PLAN)=27.421 | ------------------------------------------------------------------------------- NBONDS: found 9620 intra-atom interactions NBONDS: found 9627 intra-atom interactions NBONDS: found 9657 intra-atom interactions NBONDS: found 9677 intra-atom interactions NBONDS: found 9667 intra-atom interactions NBONDS: found 9585 intra-atom interactions NBONDS: found 9588 intra-atom interactions NBONDS: found 9520 intra-atom interactions NBONDS: found 9466 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=9138.791 E(kin)=4451.030 temperature=2205.672 | | Etotal =4687.761 grad(E)=164.185 E(BOND)=1440.584 E(ANGL)=1947.678 | | E(DIHE)=0.000 E(IMPR)=490.939 E(VDW )=252.847 E(CDIH)=30.206 | | E(NOE )=484.846 E(PLAN)=40.660 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00003 -0.00001 -0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.980299 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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] : 0.00003 -0.00001 -0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00003 -0.00001 -0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 9464 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=9167.391 E(kin)=4451.030 temperature=2205.672 | | Etotal =4716.361 grad(E)=164.185 E(BOND)=1440.584 E(ANGL)=1947.678 | | E(DIHE)=0.000 E(IMPR)=490.939 E(VDW )=281.447 E(CDIH)=30.206 | | E(NOE )=484.846 E(PLAN)=40.660 | ------------------------------------------------------------------------------- NBONDS: found 9430 intra-atom interactions NBONDS: found 9414 intra-atom interactions NBONDS: found 9367 intra-atom interactions NBONDS: found 9360 intra-atom interactions NBONDS: found 9359 intra-atom interactions NBONDS: found 9328 intra-atom interactions NBONDS: found 9271 intra-atom interactions NBONDS: found 9215 intra-atom interactions NBONDS: found 9253 intra-atom interactions NBONDS: found 9301 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=9128.496 E(kin)=4348.437 temperature=2154.833 | | Etotal =4780.059 grad(E)=161.757 E(BOND)=1302.414 E(ANGL)=2085.763 | | E(DIHE)=0.000 E(IMPR)=577.071 E(VDW )=248.767 E(CDIH)=47.036 | | E(NOE )=483.412 E(PLAN)=35.596 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00003 -0.00001 -0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.979470 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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] : 0.00003 -0.00001 -0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00003 -0.00001 -0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 9306 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=9156.493 E(kin)=4348.437 temperature=2154.833 | | Etotal =4808.056 grad(E)=161.758 E(BOND)=1302.414 E(ANGL)=2085.763 | | E(DIHE)=0.000 E(IMPR)=577.071 E(VDW )=276.764 E(CDIH)=47.036 | | E(NOE )=483.412 E(PLAN)=35.596 | ------------------------------------------------------------------------------- NBONDS: found 9315 intra-atom interactions NBONDS: found 9335 intra-atom interactions NBONDS: found 9374 intra-atom interactions NBONDS: found 9349 intra-atom interactions NBONDS: found 9326 intra-atom interactions NBONDS: found 9356 intra-atom interactions NBONDS: found 9397 intra-atom interactions NBONDS: found 9379 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=9085.891 E(kin)=4413.413 temperature=2187.032 | | Etotal =4672.477 grad(E)=167.146 E(BOND)=1308.822 E(ANGL)=1976.490 | | E(DIHE)=0.000 E(IMPR)=589.743 E(VDW )=259.554 E(CDIH)=37.095 | | E(NOE )=452.414 E(PLAN)=48.359 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00003 -0.00001 -0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01722 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 18.0000 (real) X-PLOR> evaluate ($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] : 0.00003 -0.00001 -0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00003 -0.00001 -0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 9382 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=9114.744 E(kin)=4413.413 temperature=2187.032 | | Etotal =4701.330 grad(E)=167.145 E(BOND)=1308.822 E(ANGL)=1976.490 | | E(DIHE)=0.000 E(IMPR)=589.743 E(VDW )=288.407 E(CDIH)=37.095 | | E(NOE )=452.414 E(PLAN)=48.359 | ------------------------------------------------------------------------------- NBONDS: found 9370 intra-atom interactions NBONDS: found 9421 intra-atom interactions NBONDS: found 9409 intra-atom interactions NBONDS: found 9383 intra-atom interactions NBONDS: found 9316 intra-atom interactions NBONDS: found 9353 intra-atom interactions NBONDS: found 9428 intra-atom interactions NBONDS: found 9412 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=8881.181 E(kin)=4325.903 temperature=2143.667 | | Etotal =4555.278 grad(E)=160.841 E(BOND)=1356.773 E(ANGL)=1720.116 | | E(DIHE)=0.000 E(IMPR)=608.634 E(VDW )=290.881 E(CDIH)=62.388 | | E(NOE )=479.283 E(PLAN)=37.203 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00003 -0.00001 -0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.02079 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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] : 0.00003 -0.00001 -0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00003 -0.00001 -0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals 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)=8913.641 E(kin)=4325.903 temperature=2143.667 | | Etotal =4587.738 grad(E)=160.843 E(BOND)=1356.773 E(ANGL)=1720.116 | | E(DIHE)=0.000 E(IMPR)=608.634 E(VDW )=323.341 E(CDIH)=62.388 | | E(NOE )=479.283 E(PLAN)=37.203 | ------------------------------------------------------------------------------- NBONDS: found 9372 intra-atom interactions NBONDS: found 9379 intra-atom interactions NBONDS: found 9371 intra-atom interactions NBONDS: found 9280 intra-atom interactions NBONDS: found 9216 intra-atom interactions NBONDS: found 9222 intra-atom interactions NBONDS: found 9214 intra-atom interactions NBONDS: found 9226 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=8712.162 E(kin)=4095.563 temperature=2029.523 | | Etotal =4616.599 grad(E)=165.884 E(BOND)=1351.158 E(ANGL)=1910.268 | | E(DIHE)=0.000 E(IMPR)=539.240 E(VDW )=293.678 E(CDIH)=38.282 | | E(NOE )=443.386 E(PLAN)=40.587 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00003 -0.00001 -0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.990011 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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] : 0.00003 -0.00001 -0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00003 -0.00001 -0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 9231 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=8744.703 E(kin)=4095.563 temperature=2029.523 | | Etotal =4649.141 grad(E)=165.887 E(BOND)=1351.158 E(ANGL)=1910.268 | | E(DIHE)=0.000 E(IMPR)=539.240 E(VDW )=326.220 E(CDIH)=38.282 | | E(NOE )=443.386 E(PLAN)=40.587 | ------------------------------------------------------------------------------- NBONDS: found 9191 intra-atom interactions NBONDS: found 9188 intra-atom interactions NBONDS: found 9182 intra-atom interactions NBONDS: found 9179 intra-atom interactions NBONDS: found 9180 intra-atom interactions NBONDS: found 9192 intra-atom interactions NBONDS: found 9209 intra-atom interactions NBONDS: found 9199 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=8351.228 E(kin)=4045.699 temperature=2004.814 | | Etotal =4305.530 grad(E)=159.876 E(BOND)=1242.254 E(ANGL)=1858.952 | | E(DIHE)=0.000 E(IMPR)=443.272 E(VDW )=263.528 E(CDIH)=49.934 | | E(NOE )=408.149 E(PLAN)=39.442 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00003 -0.00001 -0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00241 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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] : 0.00003 -0.00001 -0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00003 -0.00001 -0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 9172 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=8380.157 E(kin)=4045.699 temperature=2004.814 | | Etotal =4334.459 grad(E)=159.878 E(BOND)=1242.254 E(ANGL)=1858.952 | | E(DIHE)=0.000 E(IMPR)=443.272 E(VDW )=292.456 E(CDIH)=49.934 | | E(NOE )=408.149 E(PLAN)=39.442 | ------------------------------------------------------------------------------- NBONDS: found 9193 intra-atom interactions NBONDS: found 9165 intra-atom interactions NBONDS: found 9119 intra-atom interactions NBONDS: found 9110 intra-atom interactions NBONDS: found 9048 intra-atom interactions NBONDS: found 8973 intra-atom interactions NBONDS: found 8895 intra-atom interactions NBONDS: found 8863 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=8176.781 E(kin)=3951.829 temperature=1958.297 | | Etotal =4224.953 grad(E)=155.392 E(BOND)=1240.817 E(ANGL)=1836.689 | | E(DIHE)=0.000 E(IMPR)=406.716 E(VDW )=295.079 E(CDIH)=45.372 | | E(NOE )=369.577 E(PLAN)=30.703 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00003 -0.00001 -0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00425 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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] : 0.00003 -0.00001 -0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00003 -0.00001 -0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 8902 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=8209.653 E(kin)=3951.829 temperature=1958.297 | | Etotal =4257.825 grad(E)=155.396 E(BOND)=1240.817 E(ANGL)=1836.689 | | E(DIHE)=0.000 E(IMPR)=406.716 E(VDW )=327.951 E(CDIH)=45.372 | | E(NOE )=369.577 E(PLAN)=30.703 | ------------------------------------------------------------------------------- NBONDS: found 8897 intra-atom interactions NBONDS: found 8857 intra-atom interactions NBONDS: found 8829 intra-atom interactions NBONDS: found 8811 intra-atom interactions NBONDS: found 8837 intra-atom interactions NBONDS: found 8869 intra-atom interactions NBONDS: found 8916 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=7886.167 E(kin)=3759.236 temperature=1862.859 | | Etotal =4126.930 grad(E)=151.047 E(BOND)=1239.624 E(ANGL)=1665.750 | | E(DIHE)=0.000 E(IMPR)=500.657 E(VDW )=298.849 E(CDIH)=53.128 | | E(NOE )=322.682 E(PLAN)=46.240 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00003 -0.00001 -0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.980452 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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] : 0.00003 -0.00001 -0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00003 -0.00001 -0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 8980 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=7918.990 E(kin)=3759.236 temperature=1862.859 | | Etotal =4159.754 grad(E)=151.051 E(BOND)=1239.624 E(ANGL)=1665.750 | | E(DIHE)=0.000 E(IMPR)=500.657 E(VDW )=331.673 E(CDIH)=53.128 | | E(NOE )=322.682 E(PLAN)=46.240 | ------------------------------------------------------------------------------- NBONDS: found 8991 intra-atom interactions NBONDS: found 9035 intra-atom interactions NBONDS: found 9070 intra-atom interactions NBONDS: found 9103 intra-atom interactions NBONDS: found 9196 intra-atom interactions NBONDS: found 9187 intra-atom interactions NBONDS: found 9172 intra-atom interactions NBONDS: found 9102 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=7609.452 E(kin)=3726.186 temperature=1846.482 | | Etotal =3883.266 grad(E)=151.713 E(BOND)=1140.529 E(ANGL)=1610.698 | | E(DIHE)=0.000 E(IMPR)=413.602 E(VDW )=333.857 E(CDIH)=10.548 | | E(NOE )=341.645 E(PLAN)=32.387 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00003 -0.00001 -0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.998098 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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] : 0.00003 -0.00001 -0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00003 -0.00001 -0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 9104 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=7646.102 E(kin)=3726.186 temperature=1846.482 | | Etotal =3919.917 grad(E)=151.719 E(BOND)=1140.529 E(ANGL)=1610.698 | | E(DIHE)=0.000 E(IMPR)=413.602 E(VDW )=370.508 E(CDIH)=10.548 | | E(NOE )=341.645 E(PLAN)=32.387 | ------------------------------------------------------------------------------- NBONDS: found 9066 intra-atom interactions NBONDS: found 9060 intra-atom interactions NBONDS: found 9070 intra-atom interactions NBONDS: found 8992 intra-atom interactions NBONDS: found 8956 intra-atom interactions NBONDS: found 8931 intra-atom interactions NBONDS: found 8905 intra-atom interactions NBONDS: found 8879 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=7362.638 E(kin)=3589.314 temperature=1778.656 | | Etotal =3773.324 grad(E)=149.349 E(BOND)=1122.595 E(ANGL)=1557.544 | | E(DIHE)=0.000 E(IMPR)=434.463 E(VDW )=297.947 E(CDIH)=35.825 | | E(NOE )=300.868 E(PLAN)=24.081 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00003 -0.00001 -0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.988142 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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] : 0.00003 -0.00001 -0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00003 -0.00001 -0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 8850 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=7395.127 E(kin)=3589.314 temperature=1778.656 | | Etotal =3805.813 grad(E)=149.352 E(BOND)=1122.595 E(ANGL)=1557.544 | | E(DIHE)=0.000 E(IMPR)=434.463 E(VDW )=330.435 E(CDIH)=35.825 | | E(NOE )=300.868 E(PLAN)=24.081 | ------------------------------------------------------------------------------- NBONDS: found 8877 intra-atom interactions NBONDS: found 8871 intra-atom interactions NBONDS: found 8819 intra-atom interactions NBONDS: found 8740 intra-atom interactions NBONDS: found 8690 intra-atom interactions NBONDS: found 8660 intra-atom interactions NBONDS: found 8654 intra-atom interactions NBONDS: found 8583 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=7101.952 E(kin)=3500.936 temperature=1734.861 | | Etotal =3601.015 grad(E)=143.127 E(BOND)=1071.475 E(ANGL)=1465.335 | | E(DIHE)=0.000 E(IMPR)=428.208 E(VDW )=211.892 E(CDIH)=37.789 | | E(NOE )=363.575 E(PLAN)=22.742 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00003 -0.00001 -0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.991349 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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] : 0.00003 -0.00001 -0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00003 -0.00001 -0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 8553 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=7124.183 E(kin)=3500.936 temperature=1734.861 | | Etotal =3623.247 grad(E)=143.133 E(BOND)=1071.475 E(ANGL)=1465.335 | | E(DIHE)=0.000 E(IMPR)=428.208 E(VDW )=234.123 E(CDIH)=37.789 | | E(NOE )=363.575 E(PLAN)=22.742 | ------------------------------------------------------------------------------- NBONDS: found 8539 intra-atom interactions NBONDS: found 8460 intra-atom interactions NBONDS: found 8415 intra-atom interactions NBONDS: found 8392 intra-atom interactions NBONDS: found 8353 intra-atom interactions NBONDS: found 8324 intra-atom interactions NBONDS: found 8341 intra-atom interactions NBONDS: found 8326 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=6945.426 E(kin)=3469.145 temperature=1719.107 | | Etotal =3476.281 grad(E)=143.780 E(BOND)=1007.592 E(ANGL)=1397.367 | | E(DIHE)=0.000 E(IMPR)=438.845 E(VDW )=245.545 E(CDIH)=19.311 | | E(NOE )=330.486 E(PLAN)=37.134 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00003 -0.00001 -0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01124 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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] : 0.00003 -0.00001 -0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00003 -0.00001 -0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 8326 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=6971.473 E(kin)=3469.145 temperature=1719.107 | | Etotal =3502.329 grad(E)=143.785 E(BOND)=1007.592 E(ANGL)=1397.367 | | E(DIHE)=0.000 E(IMPR)=438.845 E(VDW )=271.593 E(CDIH)=19.311 | | E(NOE )=330.486 E(PLAN)=37.134 | ------------------------------------------------------------------------------- NBONDS: found 8316 intra-atom interactions NBONDS: found 8292 intra-atom interactions NBONDS: found 8296 intra-atom interactions NBONDS: found 8353 intra-atom interactions NBONDS: found 8326 intra-atom interactions NBONDS: found 8322 intra-atom interactions NBONDS: found 8255 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=6900.243 E(kin)=3324.688 temperature=1647.522 | | Etotal =3575.555 grad(E)=140.761 E(BOND)=987.671 E(ANGL)=1475.636 | | E(DIHE)=0.000 E(IMPR)=429.078 E(VDW )=241.847 E(CDIH)=54.831 | | E(NOE )=353.773 E(PLAN)=32.718 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00003 -0.00001 -0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.998498 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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] : 0.00003 -0.00001 -0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00003 -0.00001 -0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 8250 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=6925.700 E(kin)=3324.688 temperature=1647.522 | | Etotal =3601.012 grad(E)=140.764 E(BOND)=987.671 E(ANGL)=1475.636 | | E(DIHE)=0.000 E(IMPR)=429.078 E(VDW )=267.303 E(CDIH)=54.831 | | E(NOE )=353.773 E(PLAN)=32.718 | ------------------------------------------------------------------------------- NBONDS: found 8217 intra-atom interactions NBONDS: found 8181 intra-atom interactions NBONDS: found 8198 intra-atom interactions NBONDS: found 8185 intra-atom interactions NBONDS: found 8158 intra-atom interactions NBONDS: found 8129 intra-atom interactions NBONDS: found 8125 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=6744.989 E(kin)=3271.042 temperature=1620.938 | | Etotal =3473.947 grad(E)=139.277 E(BOND)=985.079 E(ANGL)=1462.944 | | E(DIHE)=0.000 E(IMPR)=421.814 E(VDW )=241.299 E(CDIH)=34.153 | | E(NOE )=301.067 E(PLAN)=27.592 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00003 -0.00001 -0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01309 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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] : 0.00003 -0.00001 -0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00003 -0.00001 -0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 8142 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=6770.047 E(kin)=3271.042 temperature=1620.938 | | Etotal =3499.006 grad(E)=139.282 E(BOND)=985.079 E(ANGL)=1462.944 | | E(DIHE)=0.000 E(IMPR)=421.814 E(VDW )=266.357 E(CDIH)=34.153 | | E(NOE )=301.067 E(PLAN)=27.592 | ------------------------------------------------------------------------------- NBONDS: found 8086 intra-atom interactions NBONDS: found 8085 intra-atom interactions NBONDS: found 8095 intra-atom interactions NBONDS: found 8099 intra-atom interactions NBONDS: found 8092 intra-atom interactions NBONDS: found 8075 intra-atom interactions NBONDS: found 8057 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=6515.974 E(kin)=3140.234 temperature=1556.118 | | Etotal =3375.740 grad(E)=142.107 E(BOND)=919.500 E(ANGL)=1402.465 | | E(DIHE)=0.000 E(IMPR)=425.705 E(VDW )=244.176 E(CDIH)=43.870 | | E(NOE )=315.003 E(PLAN)=25.022 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00003 -0.00001 -0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00395 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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] : 0.00003 -0.00001 -0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00003 -0.00001 -0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 8019 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=6541.618 E(kin)=3140.234 temperature=1556.118 | | Etotal =3401.384 grad(E)=142.112 E(BOND)=919.500 E(ANGL)=1402.465 | | E(DIHE)=0.000 E(IMPR)=425.705 E(VDW )=269.820 E(CDIH)=43.870 | | E(NOE )=315.003 E(PLAN)=25.022 | ------------------------------------------------------------------------------- NBONDS: found 8049 intra-atom interactions NBONDS: found 8003 intra-atom interactions NBONDS: found 7986 intra-atom interactions NBONDS: found 7970 intra-atom interactions NBONDS: found 7939 intra-atom interactions NBONDS: found 7942 intra-atom interactions NBONDS: found 7986 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=6315.406 E(kin)=3016.327 temperature=1494.717 | | Etotal =3299.078 grad(E)=136.551 E(BOND)=1025.711 E(ANGL)=1346.033 | | E(DIHE)=0.000 E(IMPR)=349.334 E(VDW )=172.757 E(CDIH)=35.167 | | E(NOE )=354.712 E(PLAN)=15.365 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00003 -0.00001 -0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.996478 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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] : 0.00003 -0.00001 -0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00003 -0.00001 -0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 8006 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=6331.963 E(kin)=3016.327 temperature=1494.717 | | Etotal =3315.636 grad(E)=136.561 E(BOND)=1025.711 E(ANGL)=1346.033 | | E(DIHE)=0.000 E(IMPR)=349.334 E(VDW )=189.315 E(CDIH)=35.167 | | E(NOE )=354.712 E(PLAN)=15.365 | ------------------------------------------------------------------------------- NBONDS: found 8007 intra-atom interactions NBONDS: found 7987 intra-atom interactions NBONDS: found 8004 intra-atom interactions NBONDS: found 8022 intra-atom interactions NBONDS: found 8013 intra-atom interactions NBONDS: found 7980 intra-atom interactions NBONDS: found 7980 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=6041.896 E(kin)=2995.489 temperature=1484.390 | | Etotal =3046.408 grad(E)=135.512 E(BOND)=890.649 E(ANGL)=1199.257 | | E(DIHE)=0.000 E(IMPR)=348.578 E(VDW )=228.047 E(CDIH)=11.802 | | E(NOE )=347.374 E(PLAN)=20.700 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00003 -0.00001 -0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.02372 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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] : 0.00003 -0.00001 -0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00003 -0.00001 -0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7990 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=6064.975 E(kin)=2995.489 temperature=1484.390 | | Etotal =3069.486 grad(E)=135.511 E(BOND)=890.649 E(ANGL)=1199.257 | | E(DIHE)=0.000 E(IMPR)=348.578 E(VDW )=251.126 E(CDIH)=11.802 | | E(NOE )=347.374 E(PLAN)=20.700 | ------------------------------------------------------------------------------- NBONDS: found 7975 intra-atom interactions NBONDS: found 7968 intra-atom interactions NBONDS: found 7943 intra-atom interactions NBONDS: found 7946 intra-atom interactions NBONDS: found 7914 intra-atom interactions NBONDS: found 7914 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=5720.243 E(kin)=2872.173 temperature=1423.282 | | Etotal =2848.071 grad(E)=129.274 E(BOND)=804.606 E(ANGL)=1203.538 | | E(DIHE)=0.000 E(IMPR)=339.496 E(VDW )=231.382 E(CDIH)=3.944 | | E(NOE )=240.646 E(PLAN)=24.459 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00003 -0.00001 -0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01663 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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] : 0.00003 -0.00001 -0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00003 -0.00001 -0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7897 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=5743.733 E(kin)=2872.173 temperature=1423.282 | | Etotal =2871.560 grad(E)=129.276 E(BOND)=804.606 E(ANGL)=1203.538 | | E(DIHE)=0.000 E(IMPR)=339.496 E(VDW )=254.872 E(CDIH)=3.944 | | E(NOE )=240.646 E(PLAN)=24.459 | ------------------------------------------------------------------------------- NBONDS: found 7897 intra-atom interactions NBONDS: found 7921 intra-atom interactions NBONDS: found 7917 intra-atom interactions NBONDS: found 7890 intra-atom interactions NBONDS: found 7884 intra-atom interactions NBONDS: found 7876 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=5411.292 E(kin)=2684.556 temperature=1330.310 | | Etotal =2726.736 grad(E)=125.609 E(BOND)=802.166 E(ANGL)=1220.104 | | E(DIHE)=0.000 E(IMPR)=317.038 E(VDW )=158.516 E(CDIH)=0.573 | | E(NOE )=203.344 E(PLAN)=24.996 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00003 -0.00001 -0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.985415 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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] : 0.00003 -0.00001 -0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00003 -0.00001 -0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7818 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=5426.076 E(kin)=2684.556 temperature=1330.310 | | Etotal =2741.520 grad(E)=125.610 E(BOND)=802.166 E(ANGL)=1220.104 | | E(DIHE)=0.000 E(IMPR)=317.038 E(VDW )=173.300 E(CDIH)=0.573 | | E(NOE )=203.344 E(PLAN)=24.996 | ------------------------------------------------------------------------------- NBONDS: found 7795 intra-atom interactions NBONDS: found 7769 intra-atom interactions NBONDS: found 7682 intra-atom interactions NBONDS: found 7637 intra-atom interactions NBONDS: found 7647 intra-atom interactions NBONDS: found 7563 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=5120.778 E(kin)=2629.184 temperature=1302.871 | | Etotal =2491.594 grad(E)=127.086 E(BOND)=775.112 E(ANGL)=1042.085 | | E(DIHE)=0.000 E(IMPR)=291.527 E(VDW )=104.527 E(CDIH)=3.558 | | E(NOE )=256.483 E(PLAN)=18.303 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00003 -0.00001 -0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00221 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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] : 0.00003 -0.00001 -0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00003 -0.00001 -0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals 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)=5129.362 E(kin)=2629.184 temperature=1302.871 | | Etotal =2500.178 grad(E)=127.088 E(BOND)=775.112 E(ANGL)=1042.085 | | E(DIHE)=0.000 E(IMPR)=291.527 E(VDW )=113.110 E(CDIH)=3.558 | | E(NOE )=256.483 E(PLAN)=18.303 | ------------------------------------------------------------------------------- NBONDS: found 7552 intra-atom interactions NBONDS: found 7559 intra-atom interactions NBONDS: found 7567 intra-atom interactions NBONDS: found 7500 intra-atom interactions NBONDS: found 7488 intra-atom interactions NBONDS: found 7470 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=4926.323 E(kin)=2531.969 temperature=1254.697 | | Etotal =2394.354 grad(E)=121.317 E(BOND)=718.836 E(ANGL)=1073.697 | | E(DIHE)=0.000 E(IMPR)=278.547 E(VDW )=77.980 E(CDIH)=13.175 | | E(NOE )=215.822 E(PLAN)=16.296 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00003 -0.00001 -0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00376 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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] : 0.00003 -0.00001 -0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00003 -0.00001 -0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7460 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=4932.053 E(kin)=2531.969 temperature=1254.697 | | Etotal =2400.084 grad(E)=121.326 E(BOND)=718.836 E(ANGL)=1073.697 | | E(DIHE)=0.000 E(IMPR)=278.547 E(VDW )=83.710 E(CDIH)=13.175 | | E(NOE )=215.822 E(PLAN)=16.296 | ------------------------------------------------------------------------------- NBONDS: found 7456 intra-atom interactions NBONDS: found 7409 intra-atom interactions NBONDS: found 7404 intra-atom interactions NBONDS: found 7470 intra-atom interactions NBONDS: found 7459 intra-atom interactions NBONDS: found 7465 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=4700.288 E(kin)=2366.313 temperature=1172.607 | | Etotal =2333.975 grad(E)=118.118 E(BOND)=670.407 E(ANGL)=1031.064 | | E(DIHE)=0.000 E(IMPR)=295.982 E(VDW )=127.278 E(CDIH)=2.723 | | E(NOE )=184.127 E(PLAN)=22.395 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00003 -0.00001 -0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.977173 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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] : 0.00003 -0.00001 -0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00003 -0.00001 -0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals 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)=4710.876 E(kin)=2366.313 temperature=1172.607 | | Etotal =2344.563 grad(E)=118.126 E(BOND)=670.407 E(ANGL)=1031.064 | | E(DIHE)=0.000 E(IMPR)=295.982 E(VDW )=137.866 E(CDIH)=2.723 | | E(NOE )=184.127 E(PLAN)=22.395 | ------------------------------------------------------------------------------- NBONDS: found 7468 intra-atom interactions NBONDS: found 7457 intra-atom interactions NBONDS: found 7496 intra-atom interactions NBONDS: found 7496 intra-atom interactions NBONDS: found 7486 intra-atom interactions NBONDS: found 7461 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=4584.749 E(kin)=2294.440 temperature=1136.991 | | Etotal =2290.309 grad(E)=121.771 E(BOND)=692.632 E(ANGL)=1014.785 | | E(DIHE)=0.000 E(IMPR)=272.456 E(VDW )=92.764 E(CDIH)=4.761 | | E(NOE )=189.323 E(PLAN)=23.588 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00003 -0.00001 -0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.988688 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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] : 0.00003 -0.00001 -0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00003 -0.00001 -0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7455 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=4592.040 E(kin)=2294.440 temperature=1136.991 | | Etotal =2297.600 grad(E)=121.772 E(BOND)=692.632 E(ANGL)=1014.785 | | E(DIHE)=0.000 E(IMPR)=272.456 E(VDW )=100.055 E(CDIH)=4.761 | | E(NOE )=189.323 E(PLAN)=23.588 | ------------------------------------------------------------------------------- NBONDS: found 7521 intra-atom interactions NBONDS: found 7516 intra-atom interactions NBONDS: found 7500 intra-atom interactions NBONDS: found 7466 intra-atom interactions NBONDS: found 7422 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=4461.648 E(kin)=2255.081 temperature=1117.487 | | Etotal =2206.568 grad(E)=114.030 E(BOND)=695.257 E(ANGL)=937.095 | | E(DIHE)=0.000 E(IMPR)=251.700 E(VDW )=106.168 E(CDIH)=12.280 | | E(NOE )=172.537 E(PLAN)=31.531 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00003 -0.00001 -0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01590 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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] : 0.00003 -0.00001 -0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00003 -0.00001 -0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7445 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=4470.052 E(kin)=2255.081 temperature=1117.487 | | Etotal =2214.971 grad(E)=114.039 E(BOND)=695.257 E(ANGL)=937.095 | | E(DIHE)=0.000 E(IMPR)=251.700 E(VDW )=114.571 E(CDIH)=12.280 | | E(NOE )=172.537 E(PLAN)=31.531 | ------------------------------------------------------------------------------- NBONDS: found 7416 intra-atom interactions NBONDS: found 7392 intra-atom interactions NBONDS: found 7434 intra-atom interactions NBONDS: found 7451 intra-atom interactions NBONDS: found 7465 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=4263.702 E(kin)=2053.661 temperature=1017.675 | | Etotal =2210.042 grad(E)=113.725 E(BOND)=667.792 E(ANGL)=922.810 | | E(DIHE)=0.000 E(IMPR)=260.917 E(VDW )=114.143 E(CDIH)=15.093 | | E(NOE )=199.156 E(PLAN)=30.131 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00003 -0.00001 -0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.969214 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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] : 0.00003 -0.00001 -0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00003 -0.00001 -0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7454 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=4272.829 E(kin)=2053.661 temperature=1017.675 | | Etotal =2219.168 grad(E)=113.736 E(BOND)=667.792 E(ANGL)=922.810 | | E(DIHE)=0.000 E(IMPR)=260.917 E(VDW )=123.270 E(CDIH)=15.093 | | E(NOE )=199.156 E(PLAN)=30.131 | ------------------------------------------------------------------------------- NBONDS: found 7458 intra-atom interactions NBONDS: found 7439 intra-atom interactions NBONDS: found 7408 intra-atom interactions NBONDS: found 7366 intra-atom interactions NBONDS: found 7290 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=4142.296 E(kin)=2019.693 temperature=1000.843 | | Etotal =2122.603 grad(E)=116.483 E(BOND)=631.792 E(ANGL)=895.645 | | E(DIHE)=0.000 E(IMPR)=267.606 E(VDW )=102.379 E(CDIH)=3.861 | | E(NOE )=191.888 E(PLAN)=29.431 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00003 -0.00001 -0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00084 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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] : 0.00003 -0.00001 -0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00003 -0.00001 -0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7270 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=4150.197 E(kin)=2019.693 temperature=1000.843 | | Etotal =2130.504 grad(E)=116.493 E(BOND)=631.792 E(ANGL)=895.645 | | E(DIHE)=0.000 E(IMPR)=267.606 E(VDW )=110.280 E(CDIH)=3.861 | | E(NOE )=191.888 E(PLAN)=29.431 | ------------------------------------------------------------------------------- NBONDS: found 7265 intra-atom interactions NBONDS: found 7222 intra-atom interactions NBONDS: found 7212 intra-atom interactions NBONDS: found 7156 intra-atom interactions NBONDS: found 7164 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=3968.515 E(kin)=1980.053 temperature=981.199 | | Etotal =1988.462 grad(E)=109.965 E(BOND)=586.850 E(ANGL)=827.593 | | E(DIHE)=0.000 E(IMPR)=241.972 E(VDW )=81.954 E(CDIH)=10.934 | | E(NOE )=203.643 E(PLAN)=35.516 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00003 -0.00001 -0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.03284 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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] : 0.00003 -0.00001 -0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00003 -0.00001 -0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7144 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=3974.083 E(kin)=1980.053 temperature=981.199 | | Etotal =1994.031 grad(E)=109.968 E(BOND)=586.850 E(ANGL)=827.593 | | E(DIHE)=0.000 E(IMPR)=241.972 E(VDW )=87.523 E(CDIH)=10.934 | | E(NOE )=203.643 E(PLAN)=35.516 | ------------------------------------------------------------------------------- NBONDS: found 7156 intra-atom interactions NBONDS: found 7170 intra-atom interactions NBONDS: found 7161 intra-atom interactions NBONDS: found 7213 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=3811.742 E(kin)=1759.258 temperature=871.786 | | Etotal =2052.485 grad(E)=109.387 E(BOND)=557.883 E(ANGL)=865.935 | | E(DIHE)=0.000 E(IMPR)=259.262 E(VDW )=114.521 E(CDIH)=18.332 | | E(NOE )=206.710 E(PLAN)=29.841 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00003 -0.00001 -0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.968651 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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] : 0.00003 -0.00001 -0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00003 -0.00001 -0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7235 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=3820.483 E(kin)=1759.258 temperature=871.786 | | Etotal =2061.226 grad(E)=109.399 E(BOND)=557.883 E(ANGL)=865.935 | | E(DIHE)=0.000 E(IMPR)=259.262 E(VDW )=123.262 E(CDIH)=18.332 | | E(NOE )=206.710 E(PLAN)=29.841 | ------------------------------------------------------------------------------- NBONDS: found 7272 intra-atom interactions NBONDS: found 7279 intra-atom interactions NBONDS: found 7263 intra-atom interactions NBONDS: found 7249 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=3600.233 E(kin)=1739.232 temperature=861.863 | | Etotal =1861.000 grad(E)=102.574 E(BOND)=510.047 E(ANGL)=825.539 | | E(DIHE)=0.000 E(IMPR)=226.092 E(VDW )=102.120 E(CDIH)=5.493 | | E(NOE )=166.606 E(PLAN)=25.102 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00003 -0.00001 -0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01396 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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] : 0.00003 -0.00001 -0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00003 -0.00001 -0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7221 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=3607.154 E(kin)=1739.232 temperature=861.863 | | Etotal =1867.922 grad(E)=102.570 E(BOND)=510.047 E(ANGL)=825.539 | | E(DIHE)=0.000 E(IMPR)=226.092 E(VDW )=109.042 E(CDIH)=5.493 | | E(NOE )=166.606 E(PLAN)=25.102 | ------------------------------------------------------------------------------- NBONDS: found 7224 intra-atom interactions NBONDS: found 7220 intra-atom interactions NBONDS: found 7221 intra-atom interactions NBONDS: found 7268 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=3308.451 E(kin)=1636.399 temperature=810.904 | | Etotal =1672.052 grad(E)=96.940 E(BOND)=486.950 E(ANGL)=740.405 | | E(DIHE)=0.000 E(IMPR)=186.463 E(VDW )=119.029 E(CDIH)=2.502 | | E(NOE )=114.517 E(PLAN)=22.186 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00003 -0.00001 -0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01363 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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] : 0.00003 -0.00001 -0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00003 -0.00001 -0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7236 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=3317.422 E(kin)=1636.399 temperature=810.904 | | Etotal =1681.024 grad(E)=96.938 E(BOND)=486.950 E(ANGL)=740.405 | | E(DIHE)=0.000 E(IMPR)=186.463 E(VDW )=128.000 E(CDIH)=2.502 | | E(NOE )=114.517 E(PLAN)=22.186 | ------------------------------------------------------------------------------- NBONDS: found 7227 intra-atom interactions NBONDS: found 7223 intra-atom interactions NBONDS: found 7234 intra-atom interactions NBONDS: found 7204 intra-atom interactions NBONDS: found 7160 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=3124.036 E(kin)=1494.202 temperature=740.440 | | Etotal =1629.834 grad(E)=96.430 E(BOND)=471.920 E(ANGL)=701.367 | | E(DIHE)=0.000 E(IMPR)=193.729 E(VDW )=118.502 E(CDIH)=2.753 | | E(NOE )=116.173 E(PLAN)=25.389 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00003 -0.00001 -0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.987253 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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] : 0.00003 -0.00001 -0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00003 -0.00001 -0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7138 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=3133.182 E(kin)=1494.202 temperature=740.440 | | Etotal =1638.980 grad(E)=96.435 E(BOND)=471.920 E(ANGL)=701.367 | | E(DIHE)=0.000 E(IMPR)=193.729 E(VDW )=127.648 E(CDIH)=2.753 | | E(NOE )=116.173 E(PLAN)=25.389 | ------------------------------------------------------------------------------- NBONDS: found 7121 intra-atom interactions NBONDS: found 7128 intra-atom interactions NBONDS: found 7149 intra-atom interactions NBONDS: found 7181 intra-atom interactions NBONDS: found 7180 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=2895.004 E(kin)=1443.768 temperature=715.448 | | Etotal =1451.237 grad(E)=92.465 E(BOND)=445.353 E(ANGL)=628.866 | | E(DIHE)=0.000 E(IMPR)=166.412 E(VDW )=108.150 E(CDIH)=0.254 | | E(NOE )=82.585 E(PLAN)=19.616 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00003 -0.00001 -0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.02207 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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] : 0.00003 -0.00001 -0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00003 -0.00001 -0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7190 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=2902.659 E(kin)=1443.768 temperature=715.448 | | Etotal =1458.892 grad(E)=92.481 E(BOND)=445.353 E(ANGL)=628.866 | | E(DIHE)=0.000 E(IMPR)=166.412 E(VDW )=115.805 E(CDIH)=0.254 | | E(NOE )=82.585 E(PLAN)=19.616 | ------------------------------------------------------------------------------- NBONDS: found 7204 intra-atom interactions NBONDS: found 7224 intra-atom interactions NBONDS: found 7229 intra-atom interactions NBONDS: found 7206 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=2748.303 E(kin)=1335.621 temperature=661.856 | | Etotal =1412.682 grad(E)=87.884 E(BOND)=424.237 E(ANGL)=598.742 | | E(DIHE)=0.000 E(IMPR)=156.267 E(VDW )=126.773 E(CDIH)=4.339 | | E(NOE )=86.161 E(PLAN)=16.164 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00003 -0.00001 -0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01824 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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] : 0.00003 -0.00001 -0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00003 -0.00001 -0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7236 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=2757.908 E(kin)=1335.621 temperature=661.856 | | Etotal =1422.287 grad(E)=87.888 E(BOND)=424.237 E(ANGL)=598.742 | | E(DIHE)=0.000 E(IMPR)=156.267 E(VDW )=136.378 E(CDIH)=4.339 | | E(NOE )=86.161 E(PLAN)=16.164 | ------------------------------------------------------------------------------- NBONDS: found 7221 intra-atom interactions NBONDS: found 7241 intra-atom interactions NBONDS: found 7241 intra-atom interactions NBONDS: found 7267 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=2521.227 E(kin)=1213.340 temperature=601.261 | | Etotal =1307.887 grad(E)=85.488 E(BOND)=386.998 E(ANGL)=551.643 | | E(DIHE)=0.000 E(IMPR)=148.812 E(VDW )=128.409 E(CDIH)=1.907 | | E(NOE )=74.936 E(PLAN)=15.182 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00003 -0.00001 -0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00210 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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] : 0.00003 -0.00001 -0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00003 -0.00001 -0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7281 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=2530.759 E(kin)=1213.340 temperature=601.261 | | Etotal =1317.419 grad(E)=85.499 E(BOND)=386.998 E(ANGL)=551.643 | | E(DIHE)=0.000 E(IMPR)=148.812 E(VDW )=137.941 E(CDIH)=1.907 | | E(NOE )=74.936 E(PLAN)=15.182 | ------------------------------------------------------------------------------- NBONDS: found 7257 intra-atom interactions NBONDS: found 7218 intra-atom interactions NBONDS: found 7236 intra-atom interactions NBONDS: found 7228 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=2337.448 E(kin)=1106.241 temperature=548.189 | | Etotal =1231.207 grad(E)=82.634 E(BOND)=334.889 E(ANGL)=516.795 | | E(DIHE)=0.000 E(IMPR)=148.681 E(VDW )=124.091 E(CDIH)=0.672 | | E(NOE )=90.437 E(PLAN)=15.641 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00003 -0.00001 -0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.996707 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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] : 0.00003 -0.00001 -0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00003 -0.00001 -0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7248 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=2346.602 E(kin)=1106.241 temperature=548.189 | | Etotal =1240.362 grad(E)=82.649 E(BOND)=334.889 E(ANGL)=516.795 | | E(DIHE)=0.000 E(IMPR)=148.681 E(VDW )=133.246 E(CDIH)=0.672 | | E(NOE )=90.437 E(PLAN)=15.641 | ------------------------------------------------------------------------------- NBONDS: found 7276 intra-atom interactions NBONDS: found 7265 intra-atom interactions NBONDS: found 7267 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=2177.591 E(kin)=987.339 temperature=489.268 | | Etotal =1190.252 grad(E)=79.576 E(BOND)=338.370 E(ANGL)=497.264 | | E(DIHE)=0.000 E(IMPR)=125.401 E(VDW )=126.895 E(CDIH)=1.203 | | E(NOE )=87.564 E(PLAN)=13.555 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00003 -0.00001 -0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.978536 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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] : 0.00003 -0.00001 -0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00003 -0.00001 -0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7258 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=2186.826 E(kin)=987.339 temperature=489.268 | | Etotal =1199.487 grad(E)=79.576 E(BOND)=338.370 E(ANGL)=497.264 | | E(DIHE)=0.000 E(IMPR)=125.401 E(VDW )=136.130 E(CDIH)=1.203 | | E(NOE )=87.564 E(PLAN)=13.555 | ------------------------------------------------------------------------------- NBONDS: found 7271 intra-atom interactions NBONDS: found 7291 intra-atom interactions NBONDS: found 7341 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=2012.010 E(kin)=901.124 temperature=446.545 | | Etotal =1110.886 grad(E)=75.549 E(BOND)=280.135 E(ANGL)=474.790 | | E(DIHE)=0.000 E(IMPR)=127.549 E(VDW )=137.512 E(CDIH)=0.096 | | E(NOE )=78.906 E(PLAN)=11.897 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00003 -0.00001 -0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.992322 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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] : 0.00003 -0.00001 -0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00003 -0.00001 -0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7354 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=2022.635 E(kin)=901.124 temperature=446.545 | | Etotal =1121.511 grad(E)=75.538 E(BOND)=280.135 E(ANGL)=474.790 | | E(DIHE)=0.000 E(IMPR)=127.549 E(VDW )=148.137 E(CDIH)=0.096 | | E(NOE )=78.906 E(PLAN)=11.897 | ------------------------------------------------------------------------------- NBONDS: found 7337 intra-atom interactions NBONDS: found 7375 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=1856.749 E(kin)=786.672 temperature=389.829 | | Etotal =1070.076 grad(E)=73.791 E(BOND)=279.209 E(ANGL)=433.287 | | E(DIHE)=0.000 E(IMPR)=115.572 E(VDW )=144.957 E(CDIH)=2.633 | | E(NOE )=83.615 E(PLAN)=10.803 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00003 -0.00001 -0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.974573 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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] : 0.00003 -0.00001 -0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00003 -0.00001 -0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals 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)=1867.804 E(kin)=786.672 temperature=389.829 | | Etotal =1081.132 grad(E)=73.803 E(BOND)=279.209 E(ANGL)=433.287 | | E(DIHE)=0.000 E(IMPR)=115.572 E(VDW )=156.013 E(CDIH)=2.633 | | E(NOE )=83.615 E(PLAN)=10.803 | ------------------------------------------------------------------------------- NBONDS: found 7411 intra-atom interactions NBONDS: found 7412 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=1673.921 E(kin)=705.809 temperature=349.758 | | Etotal =968.112 grad(E)=67.242 E(BOND)=210.945 E(ANGL)=412.945 | | E(DIHE)=0.000 E(IMPR)=100.035 E(VDW )=138.976 E(CDIH)=3.180 | | E(NOE )=90.536 E(PLAN)=11.495 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00003 -0.00001 -0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.999309 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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] : 0.00003 -0.00001 -0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00003 -0.00001 -0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7417 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1684.292 E(kin)=705.809 temperature=349.758 | | Etotal =978.483 grad(E)=67.240 E(BOND)=210.945 E(ANGL)=412.945 | | E(DIHE)=0.000 E(IMPR)=100.035 E(VDW )=149.347 E(CDIH)=3.180 | | E(NOE )=90.536 E(PLAN)=11.495 | ------------------------------------------------------------------------------- NBONDS: found 7430 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=1496.536 E(kin)=598.188 temperature=296.427 | | Etotal =898.348 grad(E)=65.147 E(BOND)=204.187 E(ANGL)=367.917 | | E(DIHE)=0.000 E(IMPR)=85.106 E(VDW )=148.890 E(CDIH)=1.211 | | E(NOE )=77.557 E(PLAN)=13.480 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00003 -0.00001 -0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.988091 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> 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 =363.681 grad(E)=9.086 E(BOND)=15.594 E(ANGL)=113.809 | | E(DIHE)=0.000 E(IMPR)=23.162 E(VDW )=141.925 E(CDIH)=0.545 | | E(NOE )=54.941 E(PLAN)=13.705 | ------------------------------------------------------------------------------- NBONDS: found 7447 intra-atom interactions --------------- cycle= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =319.577 grad(E)=3.621 E(BOND)=9.008 E(ANGL)=91.982 | | E(DIHE)=0.000 E(IMPR)=17.133 E(VDW )=139.906 E(CDIH)=0.500 | | E(NOE )=47.805 E(PLAN)=13.241 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0000 ----------------------- | Etotal =305.373 grad(E)=3.373 E(BOND)=7.759 E(ANGL)=87.133 | | E(DIHE)=0.000 E(IMPR)=14.828 E(VDW )=137.842 E(CDIH)=0.487 | | E(NOE )=44.830 E(PLAN)=12.494 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0001 ----------------------- | Etotal =296.597 grad(E)=2.863 E(BOND)=7.037 E(ANGL)=85.512 | | E(DIHE)=0.000 E(IMPR)=14.109 E(VDW )=133.836 E(CDIH)=0.488 | | E(NOE )=44.274 E(PLAN)=11.341 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0000 ----------------------- | Etotal =291.172 grad(E)=2.298 E(BOND)=6.452 E(ANGL)=84.954 | | E(DIHE)=0.000 E(IMPR)=14.042 E(VDW )=131.713 E(CDIH)=0.635 | | E(NOE )=42.618 E(PLAN)=10.757 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0001 ----------------------- | Etotal =286.941 grad(E)=2.116 E(BOND)=6.255 E(ANGL)=84.450 | | E(DIHE)=0.000 E(IMPR)=13.538 E(VDW )=131.195 E(CDIH)=0.715 | | E(NOE )=39.991 E(PLAN)=10.797 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0000 ----------------------- | Etotal =283.868 grad(E)=1.655 E(BOND)=6.085 E(ANGL)=83.455 | | E(DIHE)=0.000 E(IMPR)=13.206 E(VDW )=130.252 E(CDIH)=0.650 | | E(NOE )=39.556 E(PLAN)=10.664 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0001 ----------------------- | Etotal =281.020 grad(E)=2.012 E(BOND)=5.967 E(ANGL)=82.632 | | E(DIHE)=0.000 E(IMPR)=12.769 E(VDW )=129.838 E(CDIH)=0.402 | | E(NOE )=39.179 E(PLAN)=10.234 | ------------------------------------------------------------------------------- --------------- cycle= 225 ------ stepsize= 0.0000 ----------------------- | Etotal =278.834 grad(E)=1.564 E(BOND)=5.813 E(ANGL)=82.091 | | E(DIHE)=0.000 E(IMPR)=12.414 E(VDW )=129.672 E(CDIH)=0.322 | | E(NOE )=38.432 E(PLAN)=10.090 | ------------------------------------------------------------------------------- NBONDS: found 7443 intra-atom interactions --------------- cycle= 250 ------ stepsize= 0.0001 ----------------------- | Etotal =277.134 grad(E)=1.432 E(BOND)=5.692 E(ANGL)=81.538 | | E(DIHE)=0.000 E(IMPR)=12.256 E(VDW )=130.436 E(CDIH)=0.296 | | E(NOE )=36.906 E(PLAN)=10.010 | ------------------------------------------------------------------------------- --------------- cycle= 275 ------ stepsize= 0.0000 ----------------------- | Etotal =276.093 grad(E)=1.112 E(BOND)=5.610 E(ANGL)=81.282 | | E(DIHE)=0.000 E(IMPR)=12.066 E(VDW )=129.955 E(CDIH)=0.305 | | E(NOE )=36.980 E(PLAN)=9.895 | ------------------------------------------------------------------------------- --------------- cycle= 300 ------ stepsize= 0.0001 ----------------------- | Etotal =275.169 grad(E)=0.751 E(BOND)=5.451 E(ANGL)=81.053 | | E(DIHE)=0.000 E(IMPR)=12.053 E(VDW )=129.853 E(CDIH)=0.296 | | E(NOE )=36.635 E(PLAN)=9.827 | ------------------------------------------------------------------------------- --------------- cycle= 325 ------ stepsize= 0.0000 ----------------------- | Etotal =274.293 grad(E)=0.956 E(BOND)=5.347 E(ANGL)=80.838 | | E(DIHE)=0.000 E(IMPR)=12.050 E(VDW )=130.026 E(CDIH)=0.278 | | E(NOE )=35.946 E(PLAN)=9.807 | ------------------------------------------------------------------------------- --------------- cycle= 350 ------ stepsize= 0.0001 ----------------------- | Etotal =273.181 grad(E)=1.345 E(BOND)=5.249 E(ANGL)=80.453 | | E(DIHE)=0.000 E(IMPR)=12.090 E(VDW )=129.436 E(CDIH)=0.281 | | E(NOE )=36.063 E(PLAN)=9.610 | ------------------------------------------------------------------------------- --------------- cycle= 375 ------ stepsize= 0.0000 ----------------------- | Etotal =272.103 grad(E)=1.115 E(BOND)=5.251 E(ANGL)=79.870 | | E(DIHE)=0.000 E(IMPR)=12.236 E(VDW )=129.011 E(CDIH)=0.304 | | E(NOE )=35.990 E(PLAN)=9.440 | ------------------------------------------------------------------------------- --------------- cycle= 400 ------ stepsize= 0.0001 ----------------------- | Etotal =270.860 grad(E)=0.871 E(BOND)=5.198 E(ANGL)=79.615 | | E(DIHE)=0.000 E(IMPR)=12.012 E(VDW )=128.898 E(CDIH)=0.310 | | E(NOE )=35.385 E(PLAN)=9.442 | ------------------------------------------------------------------------------- --------------- cycle= 425 ------ stepsize= 0.0000 ----------------------- | Etotal =269.748 grad(E)=1.066 E(BOND)=5.067 E(ANGL)=79.246 | | E(DIHE)=0.000 E(IMPR)=11.890 E(VDW )=128.614 E(CDIH)=0.260 | | E(NOE )=35.196 E(PLAN)=9.475 | ------------------------------------------------------------------------------- --------------- cycle= 450 ------ stepsize= 0.0001 ----------------------- | Etotal =268.752 grad(E)=0.775 E(BOND)=5.039 E(ANGL)=78.701 | | E(DIHE)=0.000 E(IMPR)=11.891 E(VDW )=128.685 E(CDIH)=0.260 | | E(NOE )=34.709 E(PLAN)=9.467 | ------------------------------------------------------------------------------- --------------- cycle= 475 ------ stepsize= 0.0000 ----------------------- | Etotal =267.984 grad(E)=0.948 E(BOND)=5.064 E(ANGL)=78.364 | | E(DIHE)=0.000 E(IMPR)=11.793 E(VDW )=128.667 E(CDIH)=0.204 | | E(NOE )=34.415 E(PLAN)=9.478 | ------------------------------------------------------------------------------- --------------- cycle= 500 ------ stepsize= 0.0001 ----------------------- | Etotal =267.157 grad(E)=0.807 E(BOND)=4.935 E(ANGL)=78.179 | | E(DIHE)=0.000 E(IMPR)=11.871 E(VDW )=129.261 E(CDIH)=0.167 | | E(NOE )=33.327 E(PLAN)=9.418 | ------------------------------------------------------------------------------- NBONDS: found 7404 intra-atom interactions --------------- cycle= 525 ------ stepsize= 0.0000 ----------------------- | Etotal =266.245 grad(E)=0.886 E(BOND)=4.963 E(ANGL)=77.882 | | E(DIHE)=0.000 E(IMPR)=11.786 E(VDW )=129.158 E(CDIH)=0.167 | | E(NOE )=32.951 E(PLAN)=9.338 | ------------------------------------------------------------------------------- --------------- cycle= 550 ------ stepsize= 0.0001 ----------------------- | Etotal =265.375 grad(E)=0.811 E(BOND)=5.014 E(ANGL)=77.638 | | E(DIHE)=0.000 E(IMPR)=11.592 E(VDW )=129.256 E(CDIH)=0.164 | | E(NOE )=32.571 E(PLAN)=9.141 | ------------------------------------------------------------------------------- --------------- cycle= 575 ------ stepsize= 0.0000 ----------------------- | Etotal =264.738 grad(E)=0.688 E(BOND)=4.928 E(ANGL)=77.555 | | E(DIHE)=0.000 E(IMPR)=11.570 E(VDW )=128.277 E(CDIH)=0.155 | | E(NOE )=33.252 E(PLAN)=9.000 | ------------------------------------------------------------------------------- --------------- cycle= 600 ------ stepsize= 0.0001 ----------------------- | Etotal =264.164 grad(E)=0.960 E(BOND)=5.005 E(ANGL)=77.369 | | E(DIHE)=0.000 E(IMPR)=11.495 E(VDW )=128.215 E(CDIH)=0.138 | | E(NOE )=33.154 E(PLAN)=8.787 | ------------------------------------------------------------------------------- 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 $RMS_BOND set to 0.174513E-02 (real) X-PLOR>evaluate ($v_bond=$violations) EVALUATE: symbol $V_BOND set to 0.000000E+00 (real) X-PLOR>print threshold=5 angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 0 RMS deviation= 0.623 X-PLOR>evaluate ($rms_angl=$result) EVALUATE: symbol $RMS_ANGL set to 0.623485 (real) X-PLOR>evaluate ($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 $V_DIHE set to 0.000000E+00 (real) X-PLOR>print threshold=5 impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 0 RMS deviation= 0.336 X-PLOR>evaluate ($rms_impr=$result) EVALUATE: symbol $RMS_IMPR set to 0.336235 (real) X-PLOR>evaluate ($v_impr=$violations) EVALUATE: symbol $V_IMPR set to 0.000000E+00 (real) X-PLOR>print threshold=0.2 noe NOEPRI: RMS diff. = 0.019, #(violat.> 0.2)= 0 of 928 NOEs NOEPRI: RMS diff. class NIL = 0.019, #(viol.> 0.2)= 0 of 928 NOEs X-PLOR>evaluate ($rms_noe=$result) EVALUATE: symbol $RMS_NOE set to 0.189015E-01 (real) X-PLOR>evaluate ($v_noe=$violations) EVALUATE: symbol $V_NOE set to 0.000000E+00 (real) X-PLOR>print threshold=5 cdih Total number of dihedral angle restraints= 203 overall scale = 800.0000 Number of dihedral angle restraints= 203 Number of violations greater than 5.000: 0 RMS deviation= 0.053 X-PLOR>evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.528180E-01 (real) X-PLOR>evaluate ($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 5.00497, angle 77.3692, dihedral 0, improper 11.4953, NOE 33.1543, c-dihedral 0.138008, planar 8.78684, VdW 128.215, total 264.164 RMSD: bond 1.745134E-03, angle 0.623485, dihedral 0, improper 0.336235, NOE 1.890149E-02, c-dihedral 5.281796E-02 Violations: bond 0, angle 0, dihedral 0, improper 0, NOE 0, c-dihedral 0 Handedness 1, enantiomer discrimination 6252.63:32002.7 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= 472.7910 s X-PLOR: entry time at 20:38:49 16-Aug-96 X-PLOR: exit time at 20:46:47 16-Aug-96