X-PLOR: V3.840 user: on: Alpha/OSF at: 16-Aug-96 17:31:21 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=112924.379882812 SET> end ! Use 'xplor -s' X-PLOR> X-PLOR>set echo=off message=off end ! Normal use REMARKS FILENAME="/sgi/people/dcs/ws/xplor/italy2.4x/rsf.inp" REMARKS DATE:27-Apr-96 13:37:21 created by user: XPLOR: current counts (number in parenthesis is maximum) NATOM= 677(MAXA= 96000) NBOND= 728(MAXB= 96000) NTHETA= 1299(MAXT= 144000) NGRP= 218(MAXGRP= 96000) NPHI= 0(MAXP= 180000) NIMPHI= 461(MAXIMP= 96000) NDON= 68(MAXPAD= 24000) NACC= 105(MAXPAD= 24000) NNB= 63(MAXNB= 18000) NOE: allocating space for 1000 restraints. XREFIN: allocating space for 300 assignments. X-PLOR> X-PLOR>vector do (fbeta=10) (all) ! Friction coeff. for MD heatbath, in 1/ps. SELRPN: 677 atoms have been selected out of 677 X-PLOR>vector do (mass=100) (all) ! Uniform heavy masses to speed MD. SELRPN: 677 atoms have been selected out of 677 X-PLOR> X-PLOR>noe ! Parameters for NOE effective energy term. NOE> ceiling=1000 NOE> averaging * cent NOE> potential * square NOE> sqconstant * 1 NOE> sqexponent * 2 NOE> scale * 100 ! Constant NOE scale throughout the protocol. NOE>end X-PLOR> X-PLOR>parameter ! Parameters for the repulsive energy term. PARRDR> nbonds NBDSET> repel=0.5 ! Initial value for repel--modified later. NBDSET> rexp=2 NBDSET> irexp=2 NBDSET> rcon=1 NBDSET> nbxmod=-2 ! Initial value for nbxmod--modified later. NBDSET> wmin=0.01 NBDSET> cutnb=4.5 NBDSET> ctonnb=2.99 NBDSET> ctofnb=3 NBDSET> tolerance=0.5 NBDSET> end PARRDR>end X-PLOR> X-PLOR>! Test for the correct enantiomer; if you want to bypass this test because X-PLOR>! the substructures were tested previously, simply remove the -1 from the X-PLOR>! next statement. X-PLOR> X-PLOR>for $image in (1 -1) loop imag FOR LOOP: symbol IMAGE set to 1.00000 (real) X-PLOR> X-PLOR> coordinates initialize end COOR: selected main coordinates initialized X-PLOR> coordinates @dg.pdb ! END in PDB file ASSFIL: file /csb/pbm/0/dcs/ws/xplor/italy2/dg.pdb opened. COOR>REMARK FILENAME="/csb/pbm/0/dcs/ws/xplor/italy2/dg.pdb" COOR>REMARK DATE:16-Aug-96 17:24:34 created by user: COOR>ATOM 1 P GUA 1 12.388 6.391 7.044 1.00 0.00 A COOR>ATOM 2 O1P GUA 1 14.128 6.272 5.783 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 = 2.2782 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.7622 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.1390 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.2726 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.2235 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.2887 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.6855 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.1921 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.2552 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.6244 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.5391 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.9640 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.4981 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.9582 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.4580 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.4888 R.m.s. diff. between fitted set and comp. set for selected atoms = 1.9258 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.1692 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.7955 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.0425 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.8154 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 14544 intra-atom interactions NBONDS: found 14620 intra-atom interactions NBONDS: found 14776 intra-atom interactions NBONDS: found 14871 intra-atom interactions NBONDS: found 15109 intra-atom interactions NBONDS: found 15248 intra-atom interactions --------------- cycle= 10 ------ stepsize= 0.0002 ----------------------- | Etotal =113786.828 grad(E)=346.265 E(BOND)=15713.433 E(VDW )=9765.032 | | E(CDIH)=4739.871 E(NOE )=82991.787 E(PLAN)=576.705 | ------------------------------------------------------------------------------- NBONDS: found 15363 intra-atom interactions NBONDS: found 15442 intra-atom interactions NBONDS: found 15444 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0001 ----------------------- | Etotal =66600.478 grad(E)=171.309 E(BOND)=4443.752 E(VDW )=7290.056 | | E(CDIH)=3742.792 E(NOE )=50717.174 E(PLAN)=406.705 | ------------------------------------------------------------------------------- NBONDS: found 15449 intra-atom interactions NBONDS: found 15516 intra-atom interactions --------------- cycle= 30 ------ stepsize= 0.0002 ----------------------- | Etotal =48759.810 grad(E)=146.290 E(BOND)=2962.549 E(VDW )=4883.893 | | E(CDIH)=3297.464 E(NOE )=37405.403 E(PLAN)=210.501 | ------------------------------------------------------------------------------- NBONDS: found 15489 intra-atom interactions NBONDS: found 15488 intra-atom interactions --------------- cycle= 40 ------ stepsize= 0.0001 ----------------------- | Etotal =39098.204 grad(E)=83.514 E(BOND)=1653.431 E(VDW )=4440.165 | | E(CDIH)=2874.056 E(NOE )=29940.573 E(PLAN)=189.978 | ------------------------------------------------------------------------------- NBONDS: found 15520 intra-atom interactions NBONDS: found 15478 intra-atom interactions NBONDS: found 15398 intra-atom interactions --------------- cycle= 50 ------ stepsize= 0.0002 ----------------------- | Etotal =30775.963 grad(E)=94.339 E(BOND)=1719.265 E(VDW )=3416.713 | | E(CDIH)=2381.032 E(NOE )=23000.528 E(PLAN)=258.425 | ------------------------------------------------------------------------------- NBONDS: found 15310 intra-atom interactions --------------- cycle= 60 ------ stepsize= 0.0002 ----------------------- | Etotal =25146.833 grad(E)=74.428 E(BOND)=908.944 E(VDW )=2778.481 | | E(CDIH)=2122.318 E(NOE )=19017.733 E(PLAN)=319.356 | ------------------------------------------------------------------------------- --------------- cycle= 70 ------ stepsize= 0.0000 ----------------------- | Etotal =24437.622 grad(E)=77.265 E(BOND)=797.781 E(VDW )=2639.579 | | E(CDIH)=2295.075 E(NOE )=18383.840 E(PLAN)=321.348 | ------------------------------------------------------------------------------- --------------- cycle= 80 ------ stepsize= 0.0000 ----------------------- | Etotal =24437.316 grad(E)=77.278 E(BOND)=797.964 E(VDW )=2639.514 | | E(CDIH)=2295.046 E(NOE )=18383.443 E(PLAN)=321.349 | ------------------------------------------------------------------------------- --------------- cycle= 90 ------ stepsize= 0.0000 ----------------------- | Etotal =24437.313 grad(E)=77.278 E(BOND)=797.966 E(VDW )=2639.513 | | E(CDIH)=2295.045 E(NOE )=18383.440 E(PLAN)=321.349 | ------------------------------------------------------------------------------- %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 15271 intra-atom interactions NBONDS: found 15242 intra-atom interactions --------------- cycle= 10 ------ stepsize= 0.0001 ----------------------- | Etotal =121132.312 grad(E)=381.572 E(BOND)=15217.805 E(ANGL)=74692.289 | | E(VDW )=3430.133 E(CDIH)=3938.371 E(NOE )=23278.473 E(PLAN)=575.240 | ------------------------------------------------------------------------------- NBONDS: found 15155 intra-atom interactions NBONDS: found 15031 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0001 ----------------------- | Etotal =85847.226 grad(E)=161.478 E(BOND)=5349.909 E(ANGL)=44647.356 | | E(VDW )=3814.700 E(CDIH)=4258.200 E(NOE )=27218.463 E(PLAN)=558.600 | ------------------------------------------------------------------------------- NBONDS: found 14961 intra-atom interactions NBONDS: found 14861 intra-atom interactions --------------- cycle= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =72920.989 grad(E)=124.190 E(BOND)=3408.171 E(ANGL)=31432.904 | | E(VDW )=3847.925 E(CDIH)=4298.152 E(NOE )=29335.409 E(PLAN)=598.429 | ------------------------------------------------------------------------------- NBONDS: found 14797 intra-atom interactions NBONDS: found 14772 intra-atom interactions --------------- cycle= 40 ------ stepsize= 0.0001 ----------------------- | Etotal =63954.125 grad(E)=115.091 E(BOND)=3378.931 E(ANGL)=24704.956 | | E(VDW )=3262.801 E(CDIH)=4247.901 E(NOE )=27778.965 E(PLAN)=580.570 | ------------------------------------------------------------------------------- NBONDS: found 14670 intra-atom interactions --------------- cycle= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =58256.920 grad(E)=95.087 E(BOND)=2806.694 E(ANGL)=21140.848 | | E(VDW )=2761.541 E(CDIH)=4439.848 E(NOE )=26526.295 E(PLAN)=581.693 | ------------------------------------------------------------------------------- NBONDS: found 14577 intra-atom interactions NBONDS: found 14465 intra-atom interactions --------------- cycle= 60 ------ stepsize= 0.0001 ----------------------- | Etotal =53506.881 grad(E)=70.710 E(BOND)=2382.434 E(ANGL)=18832.459 | | E(VDW )=2285.166 E(CDIH)=4540.447 E(NOE )=24902.564 E(PLAN)=563.812 | ------------------------------------------------------------------------------- NBONDS: found 14382 intra-atom interactions NBONDS: found 14277 intra-atom interactions --------------- cycle= 70 ------ stepsize= 0.0001 ----------------------- | Etotal =50535.620 grad(E)=69.082 E(BOND)=2418.756 E(ANGL)=17278.498 | | E(VDW )=2034.843 E(CDIH)=4461.085 E(NOE )=23808.147 E(PLAN)=534.292 | ------------------------------------------------------------------------------- NBONDS: found 14156 intra-atom interactions NBONDS: found 14061 intra-atom interactions --------------- cycle= 80 ------ stepsize= 0.0001 ----------------------- | Etotal =47108.127 grad(E)=67.163 E(BOND)=2302.315 E(ANGL)=14803.208 | | E(VDW )=1929.705 E(CDIH)=4327.737 E(NOE )=23255.413 E(PLAN)=489.750 | ------------------------------------------------------------------------------- NBONDS: found 14011 intra-atom interactions --------------- cycle= 90 ------ stepsize= 0.0001 ----------------------- | Etotal =43742.962 grad(E)=63.151 E(BOND)=2304.366 E(ANGL)=11980.854 | | E(VDW )=1793.107 E(CDIH)=4168.603 E(NOE )=23027.380 E(PLAN)=468.652 | ------------------------------------------------------------------------------- NBONDS: found 13987 intra-atom interactions NBONDS: found 13937 intra-atom interactions --------------- cycle= 100 ------ stepsize= 0.0001 ----------------------- | Etotal =41425.458 grad(E)=53.146 E(BOND)=1960.016 E(ANGL)=10334.568 | | E(VDW )=1697.964 E(CDIH)=4025.636 E(NOE )=22942.382 E(PLAN)=464.893 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= 0.0001 ----------------------- | Etotal =39987.658 grad(E)=50.613 E(BOND)=1835.707 E(ANGL)=9880.445 | | E(VDW )=1532.024 E(CDIH)=3941.752 E(NOE )=22339.463 E(PLAN)=458.267 | ------------------------------------------------------------------------------- NBONDS: found 13865 intra-atom interactions --------------- cycle= 120 ------ stepsize= 0.0001 ----------------------- | Etotal =38802.775 grad(E)=38.419 E(BOND)=1568.100 E(ANGL)=9361.435 | | E(VDW )=1495.618 E(CDIH)=3789.227 E(NOE )=22137.049 E(PLAN)=451.346 | ------------------------------------------------------------------------------- NBONDS: found 13734 intra-atom interactions --------------- cycle= 130 ------ stepsize= 0.0001 ----------------------- | Etotal =37607.119 grad(E)=44.571 E(BOND)=1481.574 E(ANGL)=8557.432 | | E(VDW )=1445.704 E(CDIH)=3700.725 E(NOE )=21988.230 E(PLAN)=433.454 | ------------------------------------------------------------------------------- NBONDS: found 13600 intra-atom interactions NBONDS: found 13449 intra-atom interactions --------------- cycle= 140 ------ stepsize= 0.0001 ----------------------- | Etotal =36396.165 grad(E)=47.001 E(BOND)=1458.045 E(ANGL)=8231.463 | | E(VDW )=1378.805 E(CDIH)=3587.739 E(NOE )=21332.395 E(PLAN)=407.718 | ------------------------------------------------------------------------------- NBONDS: found 13315 intra-atom interactions --------------- cycle= 150 ------ stepsize= 0.0001 ----------------------- | Etotal =35527.420 grad(E)=43.015 E(BOND)=1375.164 E(ANGL)=8231.520 | | E(VDW )=1343.454 E(CDIH)=3414.066 E(NOE )=20775.423 E(PLAN)=387.794 | ------------------------------------------------------------------------------- NBONDS: found 13231 intra-atom interactions --------------- cycle= 160 ------ stepsize= 0.0001 ----------------------- | Etotal =33996.170 grad(E)=50.994 E(BOND)=1349.182 E(ANGL)=7848.396 | | E(VDW )=1158.252 E(CDIH)=3292.102 E(NOE )=19995.172 E(PLAN)=353.066 | ------------------------------------------------------------------------------- NBONDS: found 13166 intra-atom interactions NBONDS: found 13078 intra-atom interactions --------------- cycle= 170 ------ stepsize= 0.0001 ----------------------- | Etotal =32709.532 grad(E)=40.807 E(BOND)=1290.027 E(ANGL)=7358.119 | | E(VDW )=1108.710 E(CDIH)=3120.116 E(NOE )=19504.524 E(PLAN)=328.036 | ------------------------------------------------------------------------------- NBONDS: found 13014 intra-atom interactions --------------- cycle= 180 ------ stepsize= 0.0001 ----------------------- | Etotal =32073.018 grad(E)=37.789 E(BOND)=1257.163 E(ANGL)=7360.229 | | E(VDW )=1049.299 E(CDIH)=3004.677 E(NOE )=19091.123 E(PLAN)=310.527 | ------------------------------------------------------------------------------- NBONDS: found 12947 intra-atom interactions --------------- cycle= 190 ------ stepsize= 0.0001 ----------------------- | Etotal =31542.005 grad(E)=25.743 E(BOND)=1235.505 E(ANGL)=7185.156 | | E(VDW )=967.068 E(CDIH)=2968.024 E(NOE )=18890.158 E(PLAN)=296.095 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0001 ----------------------- | Etotal =30892.941 grad(E)=26.363 E(BOND)=1197.760 E(ANGL)=6907.969 | | E(VDW )=906.348 E(CDIH)=2925.947 E(NOE )=18664.752 E(PLAN)=290.165 | ------------------------------------------------------------------------------- NBONDS: found 12915 intra-atom interactions --------------- cycle= 210 ------ stepsize= 0.0001 ----------------------- | Etotal =30412.251 grad(E)=24.332 E(BOND)=1169.083 E(ANGL)=6822.827 | | E(VDW )=845.217 E(CDIH)=2883.057 E(NOE )=18406.111 E(PLAN)=285.955 | ------------------------------------------------------------------------------- NBONDS: found 12845 intra-atom interactions --------------- cycle= 220 ------ stepsize= 0.0001 ----------------------- | Etotal =29992.512 grad(E)=28.433 E(BOND)=1110.142 E(ANGL)=6721.353 | | E(VDW )=774.117 E(CDIH)=2857.009 E(NOE )=18243.897 E(PLAN)=285.995 | ------------------------------------------------------------------------------- --------------- cycle= 230 ------ stepsize= 0.0001 ----------------------- | Etotal =29580.220 grad(E)=26.551 E(BOND)=1059.030 E(ANGL)=6627.589 | | E(VDW )=733.386 E(CDIH)=2830.403 E(NOE )=18040.875 E(PLAN)=288.936 | ------------------------------------------------------------------------------- NBONDS: found 12762 intra-atom interactions --------------- cycle= 240 ------ stepsize= 0.0001 ----------------------- | Etotal =29289.500 grad(E)=20.932 E(BOND)=1027.662 E(ANGL)=6581.480 | | E(VDW )=690.296 E(CDIH)=2802.867 E(NOE )=17904.010 E(PLAN)=283.186 | ------------------------------------------------------------------------------- NBONDS: found 12677 intra-atom interactions --------------- cycle= 250 ------ stepsize= 0.0001 ----------------------- | Etotal =28987.063 grad(E)=24.421 E(BOND)=1065.636 E(ANGL)=6438.919 | | E(VDW )=652.915 E(CDIH)=2778.226 E(NOE )=17772.161 E(PLAN)=279.206 | ------------------------------------------------------------------------------- NBONDS: found 12594 intra-atom interactions --------------- cycle= 260 ------ stepsize= 0.0001 ----------------------- | Etotal =28683.415 grad(E)=19.319 E(BOND)=1015.719 E(ANGL)=6250.982 | | E(VDW )=644.973 E(CDIH)=2756.701 E(NOE )=17732.638 E(PLAN)=282.401 | ------------------------------------------------------------------------------- NBONDS: found 12571 intra-atom interactions --------------- cycle= 270 ------ stepsize= 0.0001 ----------------------- | Etotal =28485.143 grad(E)=15.714 E(BOND)=1006.963 E(ANGL)=6199.483 | | E(VDW )=622.829 E(CDIH)=2743.562 E(NOE )=17623.859 E(PLAN)=288.447 | ------------------------------------------------------------------------------- NBONDS: found 12528 intra-atom interactions --------------- cycle= 280 ------ stepsize= 0.0001 ----------------------- | Etotal =28318.265 grad(E)=16.152 E(BOND)=953.733 E(ANGL)=6229.151 | | E(VDW )=596.258 E(CDIH)=2741.818 E(NOE )=17500.510 E(PLAN)=296.795 | ------------------------------------------------------------------------------- NBONDS: found 12521 intra-atom interactions --------------- cycle= 290 ------ stepsize= 0.0001 ----------------------- | Etotal =28182.985 grad(E)=13.671 E(BOND)=952.094 E(ANGL)=6225.825 | | E(VDW )=586.214 E(CDIH)=2735.876 E(NOE )=17385.330 E(PLAN)=297.646 | ------------------------------------------------------------------------------- --------------- cycle= 300 ------ stepsize= 0.0001 ----------------------- | Etotal =28026.197 grad(E)=16.806 E(BOND)=918.129 E(ANGL)=6185.477 | | E(VDW )=592.979 E(CDIH)=2711.588 E(NOE )=17322.886 E(PLAN)=295.138 | ------------------------------------------------------------------------------- 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= 0.169960960E+10 ASSVEL: maxwell distribution CENMAS: Information about center of free masses position [A] : 0.00001 -0.00002 0.00000 velocity [A/ps] : -0.13311 -0.17253 0.07334 ang. mom. [amu A/ps] : -1697.46564 -72768.54987 56845.09300 kin. ener. [Kcal/mol] : 4.27678 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00002 0.00000 velocity [A/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 12516 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=36792.099 E(kin)=6052.473 temperature=2999.255 | | Etotal =30739.626 grad(E)=85.524 E(BOND)=91.813 E(ANGL)=618.548 | | E(DIHE)=0.000 E(IMPR)=9106.674 E(VDW )=592.979 E(CDIH)=2711.588 | | E(NOE )=17322.886 E(PLAN)=295.138 | ------------------------------------------------------------------------------- NBONDS: found 12515 intra-atom interactions NBONDS: found 12521 intra-atom interactions NBONDS: found 12514 intra-atom interactions NBONDS: found 12553 intra-atom interactions NBONDS: found 12516 intra-atom interactions NBONDS: found 12506 intra-atom interactions NBONDS: found 12496 intra-atom interactions NBONDS: found 12521 intra-atom interactions NBONDS: found 12545 intra-atom interactions NBONDS: found 12538 intra-atom interactions NBONDS: found 12518 intra-atom interactions NBONDS: found 12522 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=33423.021 E(kin)=6926.855 temperature=3432.547 | | Etotal =26496.167 grad(E)=68.873 E(BOND)=3145.076 E(ANGL)=4818.770 | | E(DIHE)=0.000 E(IMPR)=4956.889 E(VDW )=538.177 E(CDIH)=2129.067 | | E(NOE )=10654.683 E(PLAN)=253.505 | ------------------------------------------------------------------------------- NBONDS: found 12483 intra-atom interactions NBONDS: found 12524 intra-atom interactions NBONDS: found 12495 intra-atom interactions NBONDS: found 12441 intra-atom interactions NBONDS: found 12427 intra-atom interactions NBONDS: found 12411 intra-atom interactions NBONDS: found 12398 intra-atom interactions NBONDS: found 12417 intra-atom interactions NBONDS: found 12299 intra-atom interactions NBONDS: found 12203 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=31484.459 E(kin)=6235.586 temperature=3089.995 | | Etotal =25248.873 grad(E)=69.690 E(BOND)=2861.870 E(ANGL)=5319.820 | | E(DIHE)=0.000 E(IMPR)=4360.881 E(VDW )=423.940 E(CDIH)=1855.207 | | E(NOE )=10210.115 E(PLAN)=217.039 | ------------------------------------------------------------------------------- NBONDS: found 12157 intra-atom interactions NBONDS: found 12076 intra-atom interactions NBONDS: found 12021 intra-atom interactions NBONDS: found 11942 intra-atom interactions NBONDS: found 11941 intra-atom interactions NBONDS: found 11923 intra-atom interactions NBONDS: found 11891 intra-atom interactions NBONDS: found 11872 intra-atom interactions NBONDS: found 11861 intra-atom interactions NBONDS: found 11819 intra-atom interactions NBONDS: found 11796 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=30398.361 E(kin)=6598.491 temperature=3269.830 | | Etotal =23799.869 grad(E)=66.380 E(BOND)=2644.543 E(ANGL)=5013.353 | | E(DIHE)=0.000 E(IMPR)=4139.544 E(VDW )=520.692 E(CDIH)=1393.894 | | E(NOE )=9942.031 E(PLAN)=145.812 | ------------------------------------------------------------------------------- NBONDS: found 11768 intra-atom interactions NBONDS: found 11739 intra-atom interactions NBONDS: found 11770 intra-atom interactions NBONDS: found 11785 intra-atom interactions NBONDS: found 11809 intra-atom interactions NBONDS: found 11823 intra-atom interactions NBONDS: found 11827 intra-atom interactions NBONDS: found 11835 intra-atom interactions NBONDS: found 11866 intra-atom interactions NBONDS: found 11855 intra-atom interactions NBONDS: found 11815 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=28834.551 E(kin)=6810.501 temperature=3374.889 | | Etotal =22024.050 grad(E)=64.674 E(BOND)=2438.513 E(ANGL)=4654.042 | | E(DIHE)=0.000 E(IMPR)=4239.386 E(VDW )=361.654 E(CDIH)=1395.286 | | E(NOE )=8742.968 E(PLAN)=192.201 | ------------------------------------------------------------------------------- NBONDS: found 11815 intra-atom interactions NBONDS: found 11817 intra-atom interactions NBONDS: found 11814 intra-atom interactions NBONDS: found 11849 intra-atom interactions NBONDS: found 11846 intra-atom interactions NBONDS: found 11858 intra-atom interactions NBONDS: found 11896 intra-atom interactions NBONDS: found 11887 intra-atom interactions NBONDS: found 11895 intra-atom interactions NBONDS: found 11947 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=27342.256 E(kin)=6411.213 temperature=3177.025 | | Etotal =20931.043 grad(E)=64.957 E(BOND)=2539.739 E(ANGL)=4153.039 | | E(DIHE)=0.000 E(IMPR)=4016.096 E(VDW )=373.623 E(CDIH)=1493.394 | | E(NOE )=8232.850 E(PLAN)=122.302 | ------------------------------------------------------------------------------- NBONDS: found 11955 intra-atom interactions NBONDS: found 11946 intra-atom interactions NBONDS: found 11978 intra-atom interactions NBONDS: found 11919 intra-atom interactions NBONDS: found 11940 intra-atom interactions NBONDS: found 11908 intra-atom interactions NBONDS: found 11928 intra-atom interactions NBONDS: found 11932 intra-atom interactions NBONDS: found 11926 intra-atom interactions NBONDS: found 11909 intra-atom interactions NBONDS: found 11934 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=25944.942 E(kin)=6174.553 temperature=3059.750 | | Etotal =19770.389 grad(E)=62.604 E(BOND)=2310.937 E(ANGL)=4228.085 | | E(DIHE)=0.000 E(IMPR)=4042.589 E(VDW )=516.672 E(CDIH)=1516.722 | | E(NOE )=6958.011 E(PLAN)=197.372 | ------------------------------------------------------------------------------- NBONDS: found 11938 intra-atom interactions NBONDS: found 11928 intra-atom interactions NBONDS: found 11909 intra-atom interactions NBONDS: found 11927 intra-atom interactions NBONDS: found 11902 intra-atom interactions NBONDS: found 11896 intra-atom interactions NBONDS: found 11923 intra-atom interactions NBONDS: found 11937 intra-atom interactions NBONDS: found 11944 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=25457.904 E(kin)=6111.936 temperature=3028.721 | | Etotal =19345.969 grad(E)=61.223 E(BOND)=2417.811 E(ANGL)=4029.865 | | E(DIHE)=0.000 E(IMPR)=3845.678 E(VDW )=442.988 E(CDIH)=1540.370 | | E(NOE )=6917.104 E(PLAN)=152.153 | ------------------------------------------------------------------------------- NBONDS: found 11937 intra-atom interactions NBONDS: found 11926 intra-atom interactions NBONDS: found 11948 intra-atom interactions NBONDS: found 12007 intra-atom interactions CENMAS: Information about center of free masses position [A] : 0.00001 -0.00002 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> constraints inter (all) (all) weights * 0.2 dihe 0.1 impr 0.1 vdw 20 end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep1 time=$high_timestep iasvel=current firstt=$init_t DYNAmics> tcoup=true tbath=$init_t nprint=100 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00002 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00002 0.00000 velocity [A/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 12030 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=35724.674 E(kin)=6045.800 temperature=2995.948 | | Etotal =29678.874 grad(E)=119.198 E(BOND)=4881.594 E(ANGL)=8527.676 | | E(DIHE)=0.000 E(IMPR)=7352.107 E(VDW )=396.654 E(CDIH)=1671.101 | | E(NOE )=6720.478 E(PLAN)=129.265 | ------------------------------------------------------------------------------- NBONDS: found 12091 intra-atom interactions NBONDS: found 12138 intra-atom interactions NBONDS: found 12127 intra-atom interactions NBONDS: found 12142 intra-atom interactions NBONDS: found 12105 intra-atom interactions NBONDS: found 12114 intra-atom interactions NBONDS: found 12112 intra-atom interactions NBONDS: found 12131 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=31864.517 E(kin)=6595.094 temperature=3268.146 | | Etotal =25269.423 grad(E)=87.704 E(BOND)=2864.086 E(ANGL)=5775.349 | | E(DIHE)=0.000 E(IMPR)=6059.252 E(VDW )=672.675 E(CDIH)=1999.509 | | E(NOE )=7650.556 E(PLAN)=247.995 | ------------------------------------------------------------------------------- NBONDS: found 12125 intra-atom interactions NBONDS: found 12118 intra-atom interactions NBONDS: found 12192 intra-atom interactions NBONDS: found 12209 intra-atom interactions NBONDS: found 12224 intra-atom interactions NBONDS: found 12261 intra-atom interactions NBONDS: found 12276 intra-atom interactions NBONDS: found 12282 intra-atom interactions NBONDS: found 12282 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=30843.821 E(kin)=5876.832 temperature=2912.217 | | Etotal =24966.988 grad(E)=88.459 E(BOND)=2755.903 E(ANGL)=5516.835 | | E(DIHE)=0.000 E(IMPR)=5938.360 E(VDW )=640.857 E(CDIH)=1878.338 | | E(NOE )=7939.840 E(PLAN)=296.854 | ------------------------------------------------------------------------------- NBONDS: found 12332 intra-atom interactions NBONDS: found 12295 intra-atom interactions NBONDS: found 12286 intra-atom interactions NBONDS: found 12300 intra-atom interactions NBONDS: found 12289 intra-atom interactions NBONDS: found 12250 intra-atom interactions NBONDS: found 12242 intra-atom interactions NBONDS: found 12287 intra-atom interactions NBONDS: found 12316 intra-atom interactions NBONDS: found 12296 intra-atom interactions NBONDS: found 12354 intra-atom interactions NBONDS: found 12340 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=30636.679 E(kin)=6437.786 temperature=3190.193 | | Etotal =24198.893 grad(E)=88.199 E(BOND)=2845.177 E(ANGL)=5399.529 | | E(DIHE)=0.000 E(IMPR)=5829.725 E(VDW )=656.802 E(CDIH)=1972.796 | | E(NOE )=7313.489 E(PLAN)=181.375 | ------------------------------------------------------------------------------- NBONDS: found 12409 intra-atom interactions NBONDS: found 12427 intra-atom interactions NBONDS: found 12454 intra-atom interactions NBONDS: found 12453 intra-atom interactions NBONDS: found 12456 intra-atom interactions NBONDS: found 12448 intra-atom interactions NBONDS: found 12449 intra-atom interactions NBONDS: found 12436 intra-atom interactions NBONDS: found 12425 intra-atom interactions NBONDS: found 12446 intra-atom interactions NBONDS: found 12419 intra-atom interactions NBONDS: found 12426 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=29707.393 E(kin)=6363.509 temperature=3153.386 | | Etotal =23343.884 grad(E)=86.586 E(BOND)=2688.142 E(ANGL)=5440.285 | | E(DIHE)=0.000 E(IMPR)=5572.544 E(VDW )=729.430 E(CDIH)=1507.983 | | E(NOE )=7148.313 E(PLAN)=257.188 | ------------------------------------------------------------------------------- NBONDS: found 12419 intra-atom interactions NBONDS: found 12383 intra-atom interactions NBONDS: found 12416 intra-atom interactions NBONDS: found 12396 intra-atom interactions NBONDS: found 12426 intra-atom interactions NBONDS: found 12394 intra-atom interactions NBONDS: found 12396 intra-atom interactions NBONDS: found 12414 intra-atom interactions NBONDS: found 12429 intra-atom interactions NBONDS: found 12441 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=30041.448 E(kin)=6182.659 temperature=3063.767 | | Etotal =23858.790 grad(E)=91.770 E(BOND)=2897.935 E(ANGL)=5348.047 | | E(DIHE)=0.000 E(IMPR)=5586.108 E(VDW )=839.126 E(CDIH)=1581.794 | | E(NOE )=7279.623 E(PLAN)=326.156 | ------------------------------------------------------------------------------- NBONDS: found 12430 intra-atom interactions NBONDS: found 12375 intra-atom interactions NBONDS: found 12384 intra-atom interactions NBONDS: found 12376 intra-atom interactions NBONDS: found 12333 intra-atom interactions NBONDS: found 12296 intra-atom interactions NBONDS: found 12249 intra-atom interactions NBONDS: found 12184 intra-atom interactions NBONDS: found 12180 intra-atom interactions NBONDS: found 12153 intra-atom interactions NBONDS: found 12200 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=29373.879 E(kin)=6023.448 temperature=2984.871 | | Etotal =23350.431 grad(E)=93.216 E(BOND)=2456.417 E(ANGL)=5461.742 | | E(DIHE)=0.000 E(IMPR)=5543.545 E(VDW )=679.440 E(CDIH)=1470.607 | | E(NOE )=7476.971 E(PLAN)=261.709 | ------------------------------------------------------------------------------- NBONDS: found 12235 intra-atom interactions NBONDS: found 12297 intra-atom interactions NBONDS: found 12262 intra-atom interactions NBONDS: found 12252 intra-atom interactions NBONDS: found 12180 intra-atom interactions NBONDS: found 12129 intra-atom interactions NBONDS: found 12140 intra-atom interactions NBONDS: found 12104 intra-atom interactions NBONDS: found 12089 intra-atom interactions NBONDS: found 12063 intra-atom interactions NBONDS: found 12089 intra-atom interactions NBONDS: found 12068 intra-atom interactions NBONDS: found 12038 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=29378.739 E(kin)=6421.363 temperature=3182.055 | | Etotal =22957.376 grad(E)=90.849 E(BOND)=2771.748 E(ANGL)=5415.462 | | E(DIHE)=0.000 E(IMPR)=5301.505 E(VDW )=603.442 E(CDIH)=1206.704 | | E(NOE )=7484.048 E(PLAN)=174.467 | ------------------------------------------------------------------------------- NBONDS: found 12043 intra-atom interactions NBONDS: found 12068 intra-atom interactions NBONDS: found 12084 intra-atom interactions NBONDS: found 12104 intra-atom interactions NBONDS: found 12158 intra-atom interactions CENMAS: Information about center of free masses position [A] : 0.00001 -0.00002 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> constraints inter (all) (all) weights * 0.2 dihe 0.2 impr 0.2 vdw 0.01 end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> parameter nbonds repel=0.9 end end X-PLOR> dynamics verlet DYNAmics> nstep=$nstep1 time=$high_timestep iasvel=current firstt=$init_t DYNAmics> tcoup=true tbath=$init_t nprint=100 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00002 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00002 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based 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 12158 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=34288.012 E(kin)=6246.324 temperature=3095.316 | | Etotal =28041.688 grad(E)=100.495 E(BOND)=2871.516 E(ANGL)=5179.155 | | E(DIHE)=0.000 E(IMPR)=10851.441 E(VDW )=366.399 E(CDIH)=1131.142 | | E(NOE )=7416.499 E(PLAN)=225.535 | ------------------------------------------------------------------------------- NBONDS: found 12208 intra-atom interactions NBONDS: found 12200 intra-atom interactions NBONDS: found 12181 intra-atom interactions NBONDS: found 12182 intra-atom interactions NBONDS: found 12236 intra-atom interactions NBONDS: found 12250 intra-atom interactions NBONDS: found 12296 intra-atom interactions NBONDS: found 12391 intra-atom interactions NBONDS: found 12430 intra-atom interactions NBONDS: found 12500 intra-atom interactions NBONDS: found 12573 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=31914.706 E(kin)=6412.393 temperature=3177.610 | | Etotal =25502.313 grad(E)=99.218 E(BOND)=2819.757 E(ANGL)=6303.156 | | E(DIHE)=0.000 E(IMPR)=6471.006 E(VDW )=432.235 E(CDIH)=1333.638 | | E(NOE )=7925.062 E(PLAN)=217.460 | ------------------------------------------------------------------------------- NBONDS: found 12664 intra-atom interactions NBONDS: found 12670 intra-atom interactions NBONDS: found 12762 intra-atom interactions NBONDS: found 12821 intra-atom interactions NBONDS: found 12905 intra-atom interactions NBONDS: found 12918 intra-atom interactions NBONDS: found 12946 intra-atom interactions NBONDS: found 12940 intra-atom interactions NBONDS: found 12921 intra-atom interactions NBONDS: found 12920 intra-atom interactions NBONDS: found 12968 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=29893.413 E(kin)=6729.964 temperature=3334.980 | | Etotal =23163.450 grad(E)=88.697 E(BOND)=2917.627 E(ANGL)=6585.680 | | E(DIHE)=0.000 E(IMPR)=3569.683 E(VDW )=456.718 E(CDIH)=1537.455 | | E(NOE )=7885.862 E(PLAN)=210.425 | ------------------------------------------------------------------------------- NBONDS: found 13010 intra-atom interactions NBONDS: found 13079 intra-atom interactions NBONDS: found 13143 intra-atom interactions NBONDS: found 13205 intra-atom interactions NBONDS: found 13275 intra-atom interactions NBONDS: found 13352 intra-atom interactions NBONDS: found 13409 intra-atom interactions NBONDS: found 13470 intra-atom interactions NBONDS: found 13462 intra-atom interactions NBONDS: found 13491 intra-atom interactions NBONDS: found 13614 intra-atom interactions NBONDS: found 13688 intra-atom interactions NBONDS: found 13731 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=28390.409 E(kin)=6277.663 temperature=3110.846 | | Etotal =22112.746 grad(E)=100.990 E(BOND)=2895.143 E(ANGL)=5940.441 | | E(DIHE)=0.000 E(IMPR)=2750.549 E(VDW )=510.244 E(CDIH)=1457.131 | | E(NOE )=8334.009 E(PLAN)=225.227 | ------------------------------------------------------------------------------- NBONDS: found 13811 intra-atom interactions NBONDS: found 13872 intra-atom interactions NBONDS: found 13938 intra-atom interactions NBONDS: found 13961 intra-atom interactions NBONDS: found 13950 intra-atom interactions NBONDS: found 14022 intra-atom interactions NBONDS: found 14085 intra-atom interactions NBONDS: found 14199 intra-atom interactions NBONDS: found 14234 intra-atom interactions NBONDS: found 14231 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=27781.678 E(kin)=6796.865 temperature=3368.132 | | Etotal =20984.813 grad(E)=95.478 E(BOND)=2658.550 E(ANGL)=5685.758 | | E(DIHE)=0.000 E(IMPR)=1875.760 E(VDW )=530.092 E(CDIH)=1599.345 | | E(NOE )=8460.386 E(PLAN)=174.922 | ------------------------------------------------------------------------------- NBONDS: found 14245 intra-atom interactions NBONDS: found 14245 intra-atom interactions NBONDS: found 14246 intra-atom interactions NBONDS: found 14292 intra-atom interactions NBONDS: found 14293 intra-atom interactions NBONDS: found 14323 intra-atom interactions NBONDS: found 14325 intra-atom interactions NBONDS: found 14324 intra-atom interactions NBONDS: found 14368 intra-atom interactions NBONDS: found 14388 intra-atom interactions NBONDS: found 14406 intra-atom interactions NBONDS: found 14424 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=26891.004 E(kin)=6144.808 temperature=3045.010 | | Etotal =20746.197 grad(E)=96.182 E(BOND)=2553.176 E(ANGL)=6122.212 | | E(DIHE)=0.000 E(IMPR)=1680.504 E(VDW )=534.825 E(CDIH)=1441.319 | | E(NOE )=8192.093 E(PLAN)=222.067 | ------------------------------------------------------------------------------- NBONDS: found 14398 intra-atom interactions NBONDS: found 14424 intra-atom interactions NBONDS: found 14386 intra-atom interactions NBONDS: found 14381 intra-atom interactions NBONDS: found 14305 intra-atom interactions NBONDS: found 14277 intra-atom interactions NBONDS: found 14258 intra-atom interactions NBONDS: found 14243 intra-atom interactions NBONDS: found 14294 intra-atom interactions NBONDS: found 14341 intra-atom interactions NBONDS: found 14397 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=27308.625 E(kin)=6422.609 temperature=3182.672 | | Etotal =20886.016 grad(E)=94.927 E(BOND)=2543.070 E(ANGL)=5814.286 | | E(DIHE)=0.000 E(IMPR)=1991.363 E(VDW )=540.424 E(CDIH)=1487.393 | | E(NOE )=8305.831 E(PLAN)=203.651 | ------------------------------------------------------------------------------- NBONDS: found 14434 intra-atom interactions NBONDS: found 14528 intra-atom interactions NBONDS: found 14621 intra-atom interactions NBONDS: found 14686 intra-atom interactions NBONDS: found 14686 intra-atom interactions NBONDS: found 14773 intra-atom interactions NBONDS: found 14850 intra-atom interactions NBONDS: found 14915 intra-atom interactions NBONDS: found 14996 intra-atom interactions NBONDS: found 15056 intra-atom interactions NBONDS: found 15111 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=27053.223 E(kin)=6319.539 temperature=3131.597 | | Etotal =20733.684 grad(E)=95.959 E(BOND)=2852.635 E(ANGL)=5978.142 | | E(DIHE)=0.000 E(IMPR)=1720.362 E(VDW )=557.324 E(CDIH)=1620.212 | | E(NOE )=7867.546 E(PLAN)=137.463 | ------------------------------------------------------------------------------- NBONDS: found 15158 intra-atom interactions NBONDS: found 15243 intra-atom interactions NBONDS: found 15259 intra-atom interactions NBONDS: found 15302 intra-atom interactions NBONDS: found 15338 intra-atom interactions NBONDS: found 15394 intra-atom interactions NBONDS: found 15384 intra-atom interactions CENMAS: Information about center of free masses position [A] : 0.00001 -0.00002 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> constraints inter (all) (all) weights * 0.4 dihe 0.4 impr 0.4 vdw 0.003 end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> parameter nbonds nbxmod=-3 end end X-PLOR> dynamics verlet DYNAmics> nstep=$nstep2 time=$high_timestep iasvel=current firstt=$init_t DYNAmics> tcoup=true tbath=$init_t nprint=100 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00002 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00002 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 14098 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=36930.354 E(kin)=6191.992 temperature=3068.392 | | Etotal =30738.362 grad(E)=194.879 E(BOND)=5355.955 E(ANGL)=11365.138 | | E(DIHE)=0.000 E(IMPR)=3870.617 E(VDW )=115.380 E(CDIH)=1545.010 | | E(NOE )=8283.780 E(PLAN)=202.481 | ------------------------------------------------------------------------------- NBONDS: found 14139 intra-atom interactions NBONDS: found 14177 intra-atom interactions NBONDS: found 14240 intra-atom interactions NBONDS: found 14282 intra-atom interactions NBONDS: found 14312 intra-atom interactions NBONDS: found 14324 intra-atom interactions NBONDS: found 14352 intra-atom interactions NBONDS: found 14365 intra-atom interactions NBONDS: found 14392 intra-atom interactions NBONDS: found 14430 intra-atom interactions NBONDS: found 14441 intra-atom interactions NBONDS: found 14435 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=31513.893 E(kin)=6850.409 temperature=3394.665 | | Etotal =24663.484 grad(E)=137.324 E(BOND)=2955.771 E(ANGL)=7032.126 | | E(DIHE)=0.000 E(IMPR)=2466.015 E(VDW )=122.847 E(CDIH)=2017.667 | | E(NOE )=9848.482 E(PLAN)=220.576 | ------------------------------------------------------------------------------- NBONDS: found 14450 intra-atom interactions NBONDS: found 14409 intra-atom interactions NBONDS: found 14358 intra-atom interactions NBONDS: found 14317 intra-atom interactions NBONDS: found 14285 intra-atom interactions NBONDS: found 14283 intra-atom interactions NBONDS: found 14342 intra-atom interactions NBONDS: found 14366 intra-atom interactions NBONDS: found 14334 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=30389.596 E(kin)=6257.687 temperature=3100.946 | | Etotal =24131.909 grad(E)=136.183 E(BOND)=2734.195 E(ANGL)=6856.031 | | E(DIHE)=0.000 E(IMPR)=2452.140 E(VDW )=116.594 E(CDIH)=1969.160 | | E(NOE )=9811.433 E(PLAN)=192.357 | ------------------------------------------------------------------------------- NBONDS: found 14329 intra-atom interactions NBONDS: found 14320 intra-atom interactions NBONDS: found 14297 intra-atom interactions NBONDS: found 14298 intra-atom interactions NBONDS: found 14334 intra-atom interactions NBONDS: found 14395 intra-atom interactions NBONDS: found 14413 intra-atom interactions NBONDS: found 14440 intra-atom interactions NBONDS: found 14495 intra-atom interactions NBONDS: found 14560 intra-atom interactions NBONDS: found 14649 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=29778.592 E(kin)=5872.437 temperature=2910.039 | | Etotal =23906.155 grad(E)=140.392 E(BOND)=2867.286 E(ANGL)=6941.659 | | E(DIHE)=0.000 E(IMPR)=1983.038 E(VDW )=120.983 E(CDIH)=1842.209 | | E(NOE )=9930.041 E(PLAN)=220.939 | ------------------------------------------------------------------------------- NBONDS: found 14705 intra-atom interactions NBONDS: found 14796 intra-atom interactions NBONDS: found 14873 intra-atom interactions NBONDS: found 14908 intra-atom interactions NBONDS: found 14953 intra-atom interactions NBONDS: found 14960 intra-atom interactions NBONDS: found 14978 intra-atom interactions NBONDS: found 14957 intra-atom interactions NBONDS: found 14924 intra-atom interactions NBONDS: found 14885 intra-atom interactions NBONDS: found 14866 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=29871.256 E(kin)=6368.451 temperature=3155.835 | | Etotal =23502.805 grad(E)=125.484 E(BOND)=2484.888 E(ANGL)=6494.031 | | E(DIHE)=0.000 E(IMPR)=2014.749 E(VDW )=128.079 E(CDIH)=1944.884 | | E(NOE )=10233.269 E(PLAN)=202.906 | ------------------------------------------------------------------------------- NBONDS: found 14829 intra-atom interactions NBONDS: found 14842 intra-atom interactions NBONDS: found 14832 intra-atom interactions NBONDS: found 14919 intra-atom interactions NBONDS: found 14971 intra-atom interactions NBONDS: found 15041 intra-atom interactions NBONDS: found 15038 intra-atom interactions NBONDS: found 15072 intra-atom interactions NBONDS: found 15114 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=29619.599 E(kin)=6282.428 temperature=3113.207 | | Etotal =23337.172 grad(E)=129.469 E(BOND)=2433.002 E(ANGL)=6779.320 | | E(DIHE)=0.000 E(IMPR)=1932.642 E(VDW )=127.848 E(CDIH)=1702.384 | | E(NOE )=10164.184 E(PLAN)=197.792 | ------------------------------------------------------------------------------- NBONDS: found 15183 intra-atom interactions NBONDS: found 15190 intra-atom interactions NBONDS: found 15216 intra-atom interactions NBONDS: found 15212 intra-atom interactions NBONDS: found 15194 intra-atom interactions NBONDS: found 15260 intra-atom interactions NBONDS: found 15363 intra-atom interactions NBONDS: found 15489 intra-atom interactions NBONDS: found 15602 intra-atom interactions NBONDS: found 15650 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=28902.541 E(kin)=6080.316 temperature=3013.052 | | Etotal =22822.224 grad(E)=133.738 E(BOND)=2380.044 E(ANGL)=6233.848 | | E(DIHE)=0.000 E(IMPR)=1728.376 E(VDW )=140.963 E(CDIH)=2019.229 | | E(NOE )=10121.482 E(PLAN)=198.282 | ------------------------------------------------------------------------------- NBONDS: found 15739 intra-atom interactions NBONDS: found 15768 intra-atom interactions NBONDS: found 15882 intra-atom interactions NBONDS: found 15960 intra-atom interactions NBONDS: found 16082 intra-atom interactions NBONDS: found 16138 intra-atom interactions NBONDS: found 16171 intra-atom interactions NBONDS: found 16219 intra-atom interactions NBONDS: found 16239 intra-atom interactions NBONDS: found 16301 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=28411.115 E(kin)=6624.351 temperature=3282.644 | | Etotal =21786.764 grad(E)=119.980 E(BOND)=2435.206 E(ANGL)=6683.763 | | E(DIHE)=0.000 E(IMPR)=1531.534 E(VDW )=148.208 E(CDIH)=1731.669 | | E(NOE )=9115.984 E(PLAN)=140.400 | ------------------------------------------------------------------------------- NBONDS: found 16433 intra-atom interactions NBONDS: found 16518 intra-atom interactions NBONDS: found 16575 intra-atom interactions NBONDS: found 16717 intra-atom interactions NBONDS: found 16873 intra-atom interactions NBONDS: found 16982 intra-atom interactions NBONDS: found 17108 intra-atom interactions NBONDS: found 17190 intra-atom interactions NBONDS: found 17234 intra-atom interactions NBONDS: found 17248 intra-atom interactions --------------- step= 800 at 1.60000 ps -------------------------------- | E(kin)+E(total)=28498.471 E(kin)=6409.073 temperature=3175.965 | | Etotal =22089.398 grad(E)=140.730 E(BOND)=2668.119 E(ANGL)=6579.926 | | E(DIHE)=0.000 E(IMPR)=1618.514 E(VDW )=164.205 E(CDIH)=1651.524 | | E(NOE )=9268.795 E(PLAN)=138.315 | ------------------------------------------------------------------------------- NBONDS: found 17238 intra-atom interactions NBONDS: found 17214 intra-atom interactions NBONDS: found 17208 intra-atom interactions NBONDS: found 17174 intra-atom interactions NBONDS: found 17180 intra-atom interactions NBONDS: found 17122 intra-atom interactions NBONDS: found 17044 intra-atom interactions NBONDS: found 16979 intra-atom interactions NBONDS: found 16904 intra-atom interactions NBONDS: found 16853 intra-atom interactions NBONDS: found 16841 intra-atom interactions NBONDS: found 16856 intra-atom interactions --------------- step= 900 at 1.80000 ps -------------------------------- | E(kin)+E(total)=27326.274 E(kin)=6146.791 temperature=3045.993 | | Etotal =21179.483 grad(E)=124.427 E(BOND)=2401.017 E(ANGL)=6610.861 | | E(DIHE)=0.000 E(IMPR)=1587.771 E(VDW )=152.815 E(CDIH)=1505.881 | | E(NOE )=8766.272 E(PLAN)=154.867 | ------------------------------------------------------------------------------- NBONDS: found 16892 intra-atom interactions NBONDS: found 16851 intra-atom interactions NBONDS: found 16832 intra-atom interactions NBONDS: found 16861 intra-atom interactions NBONDS: found 16902 intra-atom interactions NBONDS: found 16863 intra-atom interactions NBONDS: found 16755 intra-atom interactions NBONDS: found 16691 intra-atom interactions NBONDS: found 16649 intra-atom interactions NBONDS: found 16642 intra-atom interactions --------------- step= 1000 at 2.00000 ps -------------------------------- | E(kin)+E(total)=27568.935 E(kin)=6182.855 temperature=3063.864 | | Etotal =21386.079 grad(E)=129.954 E(BOND)=2548.205 E(ANGL)=6696.104 | | E(DIHE)=0.000 E(IMPR)=1456.725 E(VDW )=147.283 E(CDIH)=1591.357 | | E(NOE )=8759.171 E(PLAN)=187.234 | ------------------------------------------------------------------------------- NBONDS: found 16637 intra-atom interactions NBONDS: found 16687 intra-atom interactions NBONDS: found 16675 intra-atom interactions NBONDS: found 16645 intra-atom interactions NBONDS: found 16621 intra-atom interactions NBONDS: found 16648 intra-atom interactions NBONDS: found 16688 intra-atom interactions NBONDS: found 16747 intra-atom interactions NBONDS: found 16873 intra-atom interactions --------------- step= 1100 at 2.20000 ps -------------------------------- | E(kin)+E(total)=27296.562 E(kin)=5984.012 temperature=2965.329 | | Etotal =21312.550 grad(E)=126.337 E(BOND)=2496.505 E(ANGL)=6136.931 | | E(DIHE)=0.000 E(IMPR)=1567.442 E(VDW )=157.299 E(CDIH)=1558.168 | | E(NOE )=9208.486 E(PLAN)=187.720 | ------------------------------------------------------------------------------- NBONDS: found 17037 intra-atom interactions NBONDS: found 17210 intra-atom interactions NBONDS: found 17390 intra-atom interactions NBONDS: found 17583 intra-atom interactions NBONDS: found 17744 intra-atom interactions NBONDS: found 17885 intra-atom interactions NBONDS: found 17995 intra-atom interactions NBONDS: found 18139 intra-atom interactions NBONDS: found 18260 intra-atom interactions NBONDS: found 18355 intra-atom interactions --------------- step= 1200 at 2.40000 ps -------------------------------- | E(kin)+E(total)=27400.848 E(kin)=5875.823 temperature=2911.717 | | Etotal =21525.025 grad(E)=126.674 E(BOND)=2626.253 E(ANGL)=6549.529 | | E(DIHE)=0.000 E(IMPR)=1487.011 E(VDW )=181.592 E(CDIH)=1559.225 | | E(NOE )=8943.698 E(PLAN)=177.719 | ------------------------------------------------------------------------------- NBONDS: found 18363 intra-atom interactions NBONDS: found 18365 intra-atom interactions NBONDS: found 18371 intra-atom interactions NBONDS: found 18388 intra-atom interactions NBONDS: found 18401 intra-atom interactions NBONDS: found 18376 intra-atom interactions NBONDS: found 18398 intra-atom interactions NBONDS: found 18468 intra-atom interactions NBONDS: found 18503 intra-atom interactions NBONDS: found 18523 intra-atom interactions --------------- step= 1300 at 2.60000 ps -------------------------------- | E(kin)+E(total)=27606.878 E(kin)=6003.532 temperature=2975.002 | | Etotal =21603.346 grad(E)=132.599 E(BOND)=2645.589 E(ANGL)=6362.987 | | E(DIHE)=0.000 E(IMPR)=1559.814 E(VDW )=192.897 E(CDIH)=1578.485 | | E(NOE )=9130.050 E(PLAN)=133.524 | ------------------------------------------------------------------------------- NBONDS: found 18534 intra-atom interactions NBONDS: found 18514 intra-atom interactions NBONDS: found 18452 intra-atom interactions NBONDS: found 18475 intra-atom interactions NBONDS: found 18493 intra-atom interactions NBONDS: found 18565 intra-atom interactions NBONDS: found 18668 intra-atom interactions NBONDS: found 18696 intra-atom interactions NBONDS: found 18733 intra-atom interactions NBONDS: found 18674 intra-atom interactions --------------- step= 1400 at 2.80000 ps -------------------------------- | E(kin)+E(total)=27262.554 E(kin)=5782.386 temperature=2865.415 | | Etotal =21480.167 grad(E)=129.518 E(BOND)=2617.808 E(ANGL)=6482.567 | | E(DIHE)=0.000 E(IMPR)=1429.968 E(VDW )=204.351 E(CDIH)=1503.940 | | E(NOE )=9134.841 E(PLAN)=106.692 | ------------------------------------------------------------------------------- NBONDS: found 18663 intra-atom interactions NBONDS: found 18634 intra-atom interactions NBONDS: found 18681 intra-atom interactions NBONDS: found 18711 intra-atom interactions NBONDS: found 18685 intra-atom interactions NBONDS: found 18647 intra-atom interactions NBONDS: found 18538 intra-atom interactions NBONDS: found 18523 intra-atom interactions NBONDS: found 18582 intra-atom interactions NBONDS: found 18508 intra-atom interactions --------------- step= 1500 at 3.00000 ps -------------------------------- | E(kin)+E(total)=27730.505 E(kin)=6038.490 temperature=2992.325 | | Etotal =21692.016 grad(E)=130.964 E(BOND)=2510.914 E(ANGL)=6808.104 | | E(DIHE)=0.000 E(IMPR)=1332.099 E(VDW )=202.839 E(CDIH)=1619.036 | | E(NOE )=9084.401 E(PLAN)=134.623 | ------------------------------------------------------------------------------- NBONDS: found 18402 intra-atom interactions NBONDS: found 18311 intra-atom interactions NBONDS: found 18217 intra-atom interactions NBONDS: found 18262 intra-atom interactions NBONDS: found 18222 intra-atom interactions NBONDS: found 18227 intra-atom interactions NBONDS: found 18257 intra-atom interactions NBONDS: found 18274 intra-atom interactions NBONDS: found 18259 intra-atom interactions --------------- step= 1600 at 3.20000 ps -------------------------------- | E(kin)+E(total)=27863.385 E(kin)=6302.481 temperature=3123.144 | | Etotal =21560.904 grad(E)=132.575 E(BOND)=2786.821 E(ANGL)=6490.369 | | E(DIHE)=0.000 E(IMPR)=1344.869 E(VDW )=196.259 E(CDIH)=1602.518 | | E(NOE )=8999.954 E(PLAN)=140.114 | ------------------------------------------------------------------------------- NBONDS: found 18246 intra-atom interactions NBONDS: found 18275 intra-atom interactions NBONDS: found 18313 intra-atom interactions NBONDS: found 18243 intra-atom interactions NBONDS: found 18238 intra-atom interactions NBONDS: found 18251 intra-atom interactions NBONDS: found 18237 intra-atom interactions NBONDS: found 18234 intra-atom interactions NBONDS: found 18253 intra-atom interactions --------------- step= 1700 at 3.40000 ps -------------------------------- | E(kin)+E(total)=27771.461 E(kin)=6247.326 temperature=3095.812 | | Etotal =21524.135 grad(E)=132.573 E(BOND)=2616.528 E(ANGL)=5868.868 | | E(DIHE)=0.000 E(IMPR)=1436.437 E(VDW )=193.263 E(CDIH)=1554.719 | | E(NOE )=9733.422 E(PLAN)=120.898 | ------------------------------------------------------------------------------- NBONDS: found 18244 intra-atom interactions NBONDS: found 18215 intra-atom interactions NBONDS: found 18143 intra-atom interactions NBONDS: found 18087 intra-atom interactions NBONDS: found 18081 intra-atom interactions NBONDS: found 18067 intra-atom interactions NBONDS: found 17952 intra-atom interactions NBONDS: found 17920 intra-atom interactions NBONDS: found 17845 intra-atom interactions NBONDS: found 17759 intra-atom interactions --------------- step= 1800 at 3.60000 ps -------------------------------- | E(kin)+E(total)=26998.124 E(kin)=6589.095 temperature=3265.173 | | Etotal =20409.030 grad(E)=126.573 E(BOND)=2346.644 E(ANGL)=5837.066 | | E(DIHE)=0.000 E(IMPR)=1261.750 E(VDW )=174.256 E(CDIH)=1460.161 | | E(NOE )=9176.308 E(PLAN)=152.845 | ------------------------------------------------------------------------------- NBONDS: found 17675 intra-atom interactions NBONDS: found 17650 intra-atom interactions NBONDS: found 17628 intra-atom interactions NBONDS: found 17605 intra-atom interactions NBONDS: found 17554 intra-atom interactions NBONDS: found 17491 intra-atom interactions NBONDS: found 17481 intra-atom interactions NBONDS: found 17427 intra-atom interactions NBONDS: found 17355 intra-atom interactions NBONDS: found 17248 intra-atom interactions NBONDS: found 17128 intra-atom interactions NBONDS: found 17053 intra-atom interactions --------------- step= 1900 at 3.80000 ps -------------------------------- | E(kin)+E(total)=26344.382 E(kin)=6104.362 temperature=3024.968 | | Etotal =20240.019 grad(E)=122.122 E(BOND)=2411.924 E(ANGL)=5862.286 | | E(DIHE)=0.000 E(IMPR)=1271.769 E(VDW )=162.640 E(CDIH)=1492.099 | | E(NOE )=8833.529 E(PLAN)=205.772 | ------------------------------------------------------------------------------- NBONDS: found 17049 intra-atom interactions NBONDS: found 17018 intra-atom interactions NBONDS: found 17038 intra-atom interactions NBONDS: found 17046 intra-atom interactions NBONDS: found 17034 intra-atom interactions NBONDS: found 17141 intra-atom interactions NBONDS: found 17227 intra-atom interactions NBONDS: found 17282 intra-atom interactions NBONDS: found 17332 intra-atom interactions --------------- step= 2000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=26294.016 E(kin)=5808.911 temperature=2878.559 | | Etotal =20485.105 grad(E)=130.447 E(BOND)=2622.975 E(ANGL)=5681.412 | | E(DIHE)=0.000 E(IMPR)=1324.765 E(VDW )=163.663 E(CDIH)=1634.709 | | E(NOE )=8829.558 E(PLAN)=228.023 | ------------------------------------------------------------------------------- NBONDS: found 17444 intra-atom interactions NBONDS: found 17428 intra-atom interactions NBONDS: found 17525 intra-atom interactions NBONDS: found 17600 intra-atom interactions NBONDS: found 17616 intra-atom interactions NBONDS: found 17632 intra-atom interactions NBONDS: found 17653 intra-atom interactions NBONDS: found 17748 intra-atom interactions NBONDS: found 17793 intra-atom interactions NBONDS: found 17833 intra-atom interactions --------------- step= 2100 at 4.20000 ps -------------------------------- | E(kin)+E(total)=26441.063 E(kin)=5986.561 temperature=2966.592 | | Etotal =20454.502 grad(E)=125.187 E(BOND)=2554.884 E(ANGL)=5727.922 | | E(DIHE)=0.000 E(IMPR)=1342.664 E(VDW )=174.533 E(CDIH)=1664.764 | | E(NOE )=8749.528 E(PLAN)=240.207 | ------------------------------------------------------------------------------- NBONDS: found 17840 intra-atom interactions NBONDS: found 17903 intra-atom interactions NBONDS: found 17876 intra-atom interactions NBONDS: found 17811 intra-atom interactions NBONDS: found 17808 intra-atom interactions NBONDS: found 17748 intra-atom interactions NBONDS: found 17620 intra-atom interactions NBONDS: found 17540 intra-atom interactions --------------- step= 2200 at 4.40000 ps -------------------------------- | E(kin)+E(total)=26113.427 E(kin)=5926.270 temperature=2936.715 | | Etotal =20187.157 grad(E)=129.302 E(BOND)=2590.143 E(ANGL)=6115.246 | | E(DIHE)=0.000 E(IMPR)=1567.331 E(VDW )=171.390 E(CDIH)=1523.029 | | E(NOE )=8002.714 E(PLAN)=217.303 | ------------------------------------------------------------------------------- NBONDS: found 17504 intra-atom interactions NBONDS: found 17501 intra-atom interactions NBONDS: found 17517 intra-atom interactions NBONDS: found 17541 intra-atom interactions NBONDS: found 17533 intra-atom interactions NBONDS: found 17578 intra-atom interactions NBONDS: found 17632 intra-atom interactions NBONDS: found 17715 intra-atom interactions NBONDS: found 17746 intra-atom interactions --------------- step= 2300 at 4.60000 ps -------------------------------- | E(kin)+E(total)=26163.329 E(kin)=6124.949 temperature=3035.170 | | Etotal =20038.380 grad(E)=133.226 E(BOND)=2583.718 E(ANGL)=5974.503 | | E(DIHE)=0.000 E(IMPR)=1183.181 E(VDW )=173.488 E(CDIH)=1514.046 | | E(NOE )=8421.984 E(PLAN)=187.460 | ------------------------------------------------------------------------------- NBONDS: found 17773 intra-atom interactions NBONDS: found 17790 intra-atom interactions NBONDS: found 17768 intra-atom interactions NBONDS: found 17816 intra-atom interactions NBONDS: found 17941 intra-atom interactions NBONDS: found 17966 intra-atom interactions NBONDS: found 18006 intra-atom interactions NBONDS: found 18010 intra-atom interactions NBONDS: found 18017 intra-atom interactions --------------- step= 2400 at 4.80000 ps -------------------------------- | E(kin)+E(total)=26223.465 E(kin)=6087.058 temperature=3016.393 | | Etotal =20136.407 grad(E)=126.271 E(BOND)=2386.947 E(ANGL)=5709.392 | | E(DIHE)=0.000 E(IMPR)=1456.173 E(VDW )=183.358 E(CDIH)=1391.980 | | E(NOE )=8791.785 E(PLAN)=216.772 | ------------------------------------------------------------------------------- NBONDS: found 18046 intra-atom interactions NBONDS: found 18071 intra-atom interactions NBONDS: found 18161 intra-atom interactions NBONDS: found 18266 intra-atom interactions NBONDS: found 18367 intra-atom interactions NBONDS: found 18432 intra-atom interactions NBONDS: found 18490 intra-atom interactions NBONDS: found 18469 intra-atom interactions NBONDS: found 18592 intra-atom interactions --------------- step= 2500 at 5.00000 ps -------------------------------- | E(kin)+E(total)=25902.840 E(kin)=5948.002 temperature=2947.485 | | Etotal =19954.837 grad(E)=129.372 E(BOND)=2652.181 E(ANGL)=5864.937 | | E(DIHE)=0.000 E(IMPR)=1409.910 E(VDW )=202.601 E(CDIH)=1469.601 | | E(NOE )=8165.037 E(PLAN)=190.570 | ------------------------------------------------------------------------------- NBONDS: found 18574 intra-atom interactions NBONDS: found 18534 intra-atom interactions NBONDS: found 18575 intra-atom interactions NBONDS: found 18593 intra-atom interactions NBONDS: found 18587 intra-atom interactions NBONDS: found 18594 intra-atom interactions NBONDS: found 18647 intra-atom interactions NBONDS: found 18594 intra-atom interactions --------------- step= 2600 at 5.20000 ps -------------------------------- | E(kin)+E(total)=26185.410 E(kin)=6011.886 temperature=2979.142 | | Etotal =20173.524 grad(E)=129.903 E(BOND)=2620.995 E(ANGL)=6262.138 | | E(DIHE)=0.000 E(IMPR)=1255.445 E(VDW )=205.008 E(CDIH)=1391.188 | | E(NOE )=8262.937 E(PLAN)=175.814 | ------------------------------------------------------------------------------- NBONDS: found 18665 intra-atom interactions NBONDS: found 18682 intra-atom interactions NBONDS: found 18710 intra-atom interactions NBONDS: found 18817 intra-atom interactions NBONDS: found 18947 intra-atom interactions NBONDS: found 18993 intra-atom interactions NBONDS: found 19065 intra-atom interactions NBONDS: found 19118 intra-atom interactions NBONDS: found 19099 intra-atom interactions --------------- step= 2700 at 5.40000 ps -------------------------------- | E(kin)+E(total)=26163.350 E(kin)=6144.047 temperature=3044.633 | | Etotal =20019.302 grad(E)=131.670 E(BOND)=2564.469 E(ANGL)=5880.352 | | E(DIHE)=0.000 E(IMPR)=1325.619 E(VDW )=216.199 E(CDIH)=1411.447 | | E(NOE )=8449.464 E(PLAN)=171.753 | ------------------------------------------------------------------------------- NBONDS: found 19067 intra-atom interactions NBONDS: found 19071 intra-atom interactions NBONDS: found 19041 intra-atom interactions NBONDS: found 19093 intra-atom interactions NBONDS: found 19085 intra-atom interactions NBONDS: found 18954 intra-atom interactions NBONDS: found 18907 intra-atom interactions NBONDS: found 18886 intra-atom interactions NBONDS: found 18838 intra-atom interactions --------------- step= 2800 at 5.60000 ps -------------------------------- | E(kin)+E(total)=25987.559 E(kin)=6062.539 temperature=3004.242 | | Etotal =19925.020 grad(E)=129.457 E(BOND)=2532.333 E(ANGL)=5561.726 | | E(DIHE)=0.000 E(IMPR)=1362.401 E(VDW )=210.618 E(CDIH)=1562.563 | | E(NOE )=8439.801 E(PLAN)=255.578 | ------------------------------------------------------------------------------- NBONDS: found 18851 intra-atom interactions NBONDS: found 18784 intra-atom interactions NBONDS: found 18810 intra-atom interactions NBONDS: found 18829 intra-atom interactions NBONDS: found 18792 intra-atom interactions NBONDS: found 18865 intra-atom interactions NBONDS: found 18930 intra-atom interactions NBONDS: found 18966 intra-atom interactions --------------- step= 2900 at 5.80000 ps -------------------------------- | E(kin)+E(total)=26079.424 E(kin)=5903.309 temperature=2925.337 | | Etotal =20176.116 grad(E)=132.544 E(BOND)=2384.830 E(ANGL)=5895.405 | | E(DIHE)=0.000 E(IMPR)=1473.733 E(VDW )=209.847 E(CDIH)=1502.336 | | E(NOE )=8521.907 E(PLAN)=188.057 | ------------------------------------------------------------------------------- NBONDS: found 18981 intra-atom interactions NBONDS: found 18961 intra-atom interactions NBONDS: found 18992 intra-atom interactions NBONDS: found 19094 intra-atom interactions NBONDS: found 19083 intra-atom interactions NBONDS: found 19012 intra-atom interactions NBONDS: found 19033 intra-atom interactions NBONDS: found 18934 intra-atom interactions --------------- step= 3000 at 6.00000 ps -------------------------------- | E(kin)+E(total)=26044.429 E(kin)=6186.508 temperature=3065.674 | | Etotal =19857.921 grad(E)=125.579 E(BOND)=2635.989 E(ANGL)=5499.273 | | E(DIHE)=0.000 E(IMPR)=1274.717 E(VDW )=212.999 E(CDIH)=1400.865 | | E(NOE )=8620.215 E(PLAN)=213.861 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 -0.00002 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> constraints inter (all) (all) weights * 1 dihe 1 impr 1 vdw 0.003 end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep1 time=$high_timestep iasvel=current firstt=$init_t DYNAmics> tcoup=true tbath=$init_t nprint=100 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00002 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00002 0.00000 velocity [A/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 18855 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=40159.398 E(kin)=6186.508 temperature=3065.674 | | Etotal =33972.890 grad(E)=312.508 E(BOND)=6589.973 E(ANGL)=13748.184 | | E(DIHE)=0.000 E(IMPR)=3186.792 E(VDW )=212.999 E(CDIH)=1400.865 | | E(NOE )=8620.215 E(PLAN)=213.861 | ------------------------------------------------------------------------------- NBONDS: found 18810 intra-atom interactions NBONDS: found 18823 intra-atom interactions NBONDS: found 18896 intra-atom interactions NBONDS: found 18971 intra-atom interactions NBONDS: found 19012 intra-atom interactions NBONDS: found 18974 intra-atom interactions NBONDS: found 18890 intra-atom interactions NBONDS: found 18853 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=32983.436 E(kin)=6711.985 temperature=3326.070 | | Etotal =26271.451 grad(E)=218.683 E(BOND)=2628.163 E(ANGL)=8596.837 | | E(DIHE)=0.000 E(IMPR)=1794.143 E(VDW )=209.705 E(CDIH)=1716.164 | | E(NOE )=10978.075 E(PLAN)=348.362 | ------------------------------------------------------------------------------- NBONDS: found 18927 intra-atom interactions NBONDS: found 19076 intra-atom interactions NBONDS: found 19121 intra-atom interactions NBONDS: found 19140 intra-atom interactions NBONDS: found 19070 intra-atom interactions NBONDS: found 19154 intra-atom interactions NBONDS: found 19208 intra-atom interactions NBONDS: found 19210 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=31762.478 E(kin)=6457.857 temperature=3200.139 | | Etotal =25304.621 grad(E)=205.210 E(BOND)=2864.779 E(ANGL)=7092.972 | | E(DIHE)=0.000 E(IMPR)=1679.450 E(VDW )=219.242 E(CDIH)=1483.130 | | E(NOE )=11601.188 E(PLAN)=363.859 | ------------------------------------------------------------------------------- NBONDS: found 19186 intra-atom interactions NBONDS: found 19216 intra-atom interactions NBONDS: found 19239 intra-atom interactions NBONDS: found 19300 intra-atom interactions NBONDS: found 19352 intra-atom interactions NBONDS: found 19359 intra-atom interactions NBONDS: found 19378 intra-atom interactions NBONDS: found 19342 intra-atom interactions NBONDS: found 19302 intra-atom interactions NBONDS: found 19270 intra-atom interactions NBONDS: found 19216 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=30735.739 E(kin)=6405.460 temperature=3174.174 | | Etotal =24330.279 grad(E)=190.394 E(BOND)=2360.456 E(ANGL)=7238.012 | | E(DIHE)=0.000 E(IMPR)=1397.334 E(VDW )=228.245 E(CDIH)=1107.193 | | E(NOE )=11614.499 E(PLAN)=384.540 | ------------------------------------------------------------------------------- NBONDS: found 19182 intra-atom interactions NBONDS: found 19149 intra-atom interactions NBONDS: found 19194 intra-atom interactions NBONDS: found 19204 intra-atom interactions NBONDS: found 19206 intra-atom interactions NBONDS: found 19180 intra-atom interactions NBONDS: found 19202 intra-atom interactions NBONDS: found 19234 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=30367.738 E(kin)=6054.976 temperature=3000.495 | | Etotal =24312.762 grad(E)=196.813 E(BOND)=2663.753 E(ANGL)=7618.699 | | E(DIHE)=0.000 E(IMPR)=1226.909 E(VDW )=227.341 E(CDIH)=1215.571 | | E(NOE )=11011.549 E(PLAN)=348.941 | ------------------------------------------------------------------------------- NBONDS: found 19227 intra-atom interactions NBONDS: found 19195 intra-atom interactions NBONDS: found 19316 intra-atom interactions NBONDS: found 19341 intra-atom interactions NBONDS: found 19372 intra-atom interactions NBONDS: found 19474 intra-atom interactions NBONDS: found 19539 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=30506.506 E(kin)=6181.979 temperature=3063.430 | | Etotal =24324.527 grad(E)=192.687 E(BOND)=2427.352 E(ANGL)=7741.139 | | E(DIHE)=0.000 E(IMPR)=1381.033 E(VDW )=238.627 E(CDIH)=1216.790 | | E(NOE )=10944.920 E(PLAN)=374.666 | ------------------------------------------------------------------------------- NBONDS: found 19532 intra-atom interactions NBONDS: found 19494 intra-atom interactions NBONDS: found 19583 intra-atom interactions NBONDS: found 19610 intra-atom interactions NBONDS: found 19642 intra-atom interactions NBONDS: found 19710 intra-atom interactions NBONDS: found 19761 intra-atom interactions NBONDS: found 19804 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=30477.439 E(kin)=6172.026 temperature=3058.498 | | Etotal =24305.413 grad(E)=190.418 E(BOND)=2419.682 E(ANGL)=7458.612 | | E(DIHE)=0.000 E(IMPR)=1456.730 E(VDW )=241.477 E(CDIH)=1385.314 | | E(NOE )=10939.031 E(PLAN)=404.566 | ------------------------------------------------------------------------------- NBONDS: found 19754 intra-atom interactions NBONDS: found 19721 intra-atom interactions NBONDS: found 19581 intra-atom interactions NBONDS: found 19527 intra-atom interactions NBONDS: found 19490 intra-atom interactions NBONDS: found 19496 intra-atom interactions NBONDS: found 19530 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=30359.596 E(kin)=6199.019 temperature=3071.874 | | Etotal =24160.577 grad(E)=193.673 E(BOND)=2425.542 E(ANGL)=7679.171 | | E(DIHE)=0.000 E(IMPR)=1414.665 E(VDW )=229.140 E(CDIH)=1297.645 | | E(NOE )=10698.232 E(PLAN)=416.181 | ------------------------------------------------------------------------------- NBONDS: found 19551 intra-atom interactions NBONDS: found 19530 intra-atom interactions NBONDS: found 19614 intra-atom interactions NBONDS: found 19690 intra-atom interactions CENMAS: Information about center of free masses position [A] : 0.00001 -0.00002 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> if ($image=1) then NEXTCD: condition evaluated as true X-PLOR> vector do (store7=x) (all) ! Store first image in stores. SELRPN: 677 atoms have been selected out of 677 X-PLOR> vector do (store8=y) (all) SELRPN: 677 atoms have been selected out of 677 X-PLOR> vector do (store9=z) (all) SELRPN: 677 atoms have been selected out of 677 X-PLOR> vector do (store4=vx) (all) SELRPN: 677 atoms have been selected out of 677 X-PLOR> vector do (store5=vy) (all) SELRPN: 677 atoms have been selected out of 677 X-PLOR> vector do (store6=vz) (all) SELRPN: 677 atoms have been selected out of 677 X-PLOR> end if X-PLOR> X-PLOR>end loop imag X-PLOR>for $image in (1 -1) loop imag FOR LOOP: symbol IMAGE set to -1.00000 (real) X-PLOR> X-PLOR> coordinates initialize end COOR: selected main coordinates initialized X-PLOR> coordinates COOR>REMARK FILENAME="/csb/pbm/0/dcs/ws/xplor/italy2/dg.pdb" COOR>REMARK DATE:16-Aug-96 17:24:34 created by user: COOR>ATOM 1 P GUA 1 12.388 6.391 7.044 1.00 0.00 A COOR>ATOM 2 O1P GUA 1 14.128 6.272 5.783 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 = 2.4642 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.7472 R.m.s. diff. between fitted set and comp. set for selected atoms = 1.7227 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.0608 R.m.s. diff. between fitted set and comp. set for selected atoms = 1.8705 R.m.s. diff. between fitted set and comp. set for selected atoms = 1.8354 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.1269 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.2162 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.8090 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.4573 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.8324 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.0531 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.8174 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.9042 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.5025 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.1813 R.m.s. diff. between fitted set and comp. set for selected atoms = 1.7080 R.m.s. diff. between fitted set and comp. set for selected atoms = 1.9604 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.2597 R.m.s. diff. between fitted set and comp. set for selected atoms = 1.8974 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.7155 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 15271 intra-atom interactions NBONDS: found 15338 intra-atom interactions NBONDS: found 15424 intra-atom interactions NBONDS: found 15531 intra-atom interactions NBONDS: found 15646 intra-atom interactions NBONDS: found 15649 intra-atom interactions --------------- cycle= 10 ------ stepsize= 0.0002 ----------------------- | Etotal =107900.419 grad(E)=301.963 E(BOND)=14313.547 E(VDW )=11484.119 | | E(CDIH)=4285.014 E(NOE )=77220.699 E(PLAN)=597.040 | ------------------------------------------------------------------------------- NBONDS: found 15713 intra-atom interactions NBONDS: found 15713 intra-atom interactions NBONDS: found 15653 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0002 ----------------------- | Etotal =59814.315 grad(E)=224.041 E(BOND)=5768.491 E(VDW )=8419.876 | | E(CDIH)=3061.881 E(NOE )=42263.318 E(PLAN)=300.748 | ------------------------------------------------------------------------------- NBONDS: found 15588 intra-atom interactions NBONDS: found 15525 intra-atom interactions --------------- cycle= 30 ------ stepsize= 0.0002 ----------------------- | Etotal =40746.219 grad(E)=125.265 E(BOND)=2355.432 E(VDW )=6170.464 | | E(CDIH)=2561.628 E(NOE )=29455.614 E(PLAN)=203.082 | ------------------------------------------------------------------------------- NBONDS: found 15454 intra-atom interactions NBONDS: found 15394 intra-atom interactions --------------- cycle= 40 ------ stepsize= 0.0002 ----------------------- | Etotal =32185.095 grad(E)=88.119 E(BOND)=1448.668 E(VDW )=4520.056 | | E(CDIH)=2199.917 E(NOE )=23798.057 E(PLAN)=218.397 | ------------------------------------------------------------------------------- NBONDS: found 15288 intra-atom interactions NBONDS: found 15175 intra-atom interactions NBONDS: found 15054 intra-atom interactions --------------- cycle= 50 ------ stepsize= 0.0002 ----------------------- | Etotal =25325.998 grad(E)=85.159 E(BOND)=1164.907 E(VDW )=3258.588 | | E(CDIH)=1529.127 E(NOE )=19084.736 E(PLAN)=288.640 | ------------------------------------------------------------------------------- NBONDS: found 14984 intra-atom interactions --------------- cycle= 60 ------ stepsize= 0.0001 ----------------------- | Etotal =21197.615 grad(E)=56.981 E(BOND)=886.602 E(VDW )=2734.099 | | E(CDIH)=1222.935 E(NOE )=16026.946 E(PLAN)=327.032 | ------------------------------------------------------------------------------- NBONDS: found 14846 intra-atom interactions NBONDS: found 14358 intra-atom interactions NBONDS: found 14811 intra-atom interactions --------------- cycle= 70 ------ stepsize= 0.0002 ----------------------- | Etotal =18632.751 grad(E)=54.296 E(BOND)=667.683 E(VDW )=2122.137 | | E(CDIH)=1466.470 E(NOE )=14049.446 E(PLAN)=327.015 | ------------------------------------------------------------------------------- NBONDS: found 14697 intra-atom interactions --------------- cycle= 80 ------ stepsize= 0.0002 ----------------------- | Etotal =16267.822 grad(E)=42.472 E(BOND)=520.495 E(VDW )=1581.558 | | E(CDIH)=1104.391 E(NOE )=12763.284 E(PLAN)=298.093 | ------------------------------------------------------------------------------- NBONDS: found 14595 intra-atom interactions --------------- cycle= 90 ------ stepsize= 0.0002 ----------------------- | Etotal =14819.160 grad(E)=48.044 E(BOND)=426.706 E(VDW )=1242.316 | | E(CDIH)=1078.250 E(NOE )=11798.887 E(PLAN)=273.001 | ------------------------------------------------------------------------------- NBONDS: found 14510 intra-atom interactions --------------- cycle= 100 ------ stepsize= 0.0000 ----------------------- | Etotal =14103.843 grad(E)=28.544 E(BOND)=300.095 E(VDW )=1219.737 | | E(CDIH)=837.973 E(NOE )=11476.489 E(PLAN)=269.548 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= 0.0000 ----------------------- | Etotal =14079.978 grad(E)=26.518 E(BOND)=289.108 E(VDW )=1216.973 | | E(CDIH)=835.052 E(NOE )=11469.271 E(PLAN)=269.574 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= 0.0000 ----------------------- | Etotal =14183.344 grad(E)=32.764 E(BOND)=289.030 E(VDW )=1216.952 | | E(CDIH)=938.572 E(NOE )=11469.216 E(PLAN)=269.574 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= 0.0000 ----------------------- | Etotal =14079.808 grad(E)=26.504 E(BOND)=289.032 E(VDW )=1216.953 | | E(CDIH)=835.031 E(NOE )=11469.218 E(PLAN)=269.574 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= 0.0000 ----------------------- | Etotal =14079.808 grad(E)=26.504 E(BOND)=289.032 E(VDW )=1216.953 | | E(CDIH)=835.031 E(NOE )=11469.218 E(PLAN)=269.574 | ------------------------------------------------------------------------------- %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 14428 intra-atom interactions NBONDS: found 14406 intra-atom interactions --------------- cycle= 10 ------ stepsize= 0.0001 ----------------------- | Etotal =99052.001 grad(E)=325.742 E(BOND)=11193.107 E(ANGL)=66510.141 | | E(VDW )=2669.162 E(CDIH)=2280.209 E(NOE )=15835.822 E(PLAN)=563.560 | ------------------------------------------------------------------------------- NBONDS: found 14385 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0001 ----------------------- | Etotal =69002.082 grad(E)=183.197 E(BOND)=4368.860 E(ANGL)=36775.069 | | E(VDW )=3634.984 E(CDIH)=2748.016 E(NOE )=20795.097 E(PLAN)=680.057 | ------------------------------------------------------------------------------- NBONDS: found 14333 intra-atom interactions --------------- cycle= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =56542.714 grad(E)=101.626 E(BOND)=2968.994 E(ANGL)=26008.138 | | E(VDW )=3813.836 E(CDIH)=3034.098 E(NOE )=20069.294 E(PLAN)=648.354 | ------------------------------------------------------------------------------- NBONDS: found 14358 intra-atom interactions NBONDS: found 14287 intra-atom interactions --------------- cycle= 40 ------ stepsize= 0.0001 ----------------------- | Etotal =50797.406 grad(E)=92.103 E(BOND)=2550.890 E(ANGL)=21953.150 | | E(VDW )=3702.237 E(CDIH)=3062.574 E(NOE )=18910.528 E(PLAN)=618.026 | ------------------------------------------------------------------------------- NBONDS: found 14177 intra-atom interactions --------------- cycle= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =47388.581 grad(E)=86.273 E(BOND)=2199.183 E(ANGL)=19356.689 | | E(VDW )=3671.884 E(CDIH)=2973.084 E(NOE )=18601.894 E(PLAN)=585.847 | ------------------------------------------------------------------------------- NBONDS: found 14087 intra-atom interactions NBONDS: found 14031 intra-atom interactions --------------- cycle= 60 ------ stepsize= 0.0001 ----------------------- | Etotal =43963.897 grad(E)=76.478 E(BOND)=2163.789 E(ANGL)=15940.834 | | E(VDW )=3528.280 E(CDIH)=2907.447 E(NOE )=18852.361 E(PLAN)=571.185 | ------------------------------------------------------------------------------- NBONDS: found 13968 intra-atom interactions --------------- cycle= 70 ------ stepsize= 0.0001 ----------------------- | Etotal =41088.442 grad(E)=64.115 E(BOND)=1760.408 E(ANGL)=14099.005 | | E(VDW )=3457.607 E(CDIH)=2936.954 E(NOE )=18289.959 E(PLAN)=544.510 | ------------------------------------------------------------------------------- NBONDS: found 13931 intra-atom interactions --------------- cycle= 80 ------ stepsize= 0.0001 ----------------------- | Etotal =39339.845 grad(E)=56.913 E(BOND)=1589.335 E(ANGL)=13123.598 | | E(VDW )=3460.037 E(CDIH)=2821.539 E(NOE )=17824.887 E(PLAN)=520.448 | ------------------------------------------------------------------------------- NBONDS: found 13843 intra-atom interactions --------------- cycle= 90 ------ stepsize= 0.0001 ----------------------- | Etotal =37755.308 grad(E)=60.612 E(BOND)=1481.963 E(ANGL)=12340.358 | | E(VDW )=3294.416 E(CDIH)=2864.861 E(NOE )=17276.130 E(PLAN)=497.579 | ------------------------------------------------------------------------------- NBONDS: found 13786 intra-atom interactions NBONDS: found 13746 intra-atom interactions --------------- cycle= 100 ------ stepsize= 0.0001 ----------------------- | Etotal =36290.622 grad(E)=51.846 E(BOND)=1388.424 E(ANGL)=11828.211 | | E(VDW )=3152.692 E(CDIH)=2843.197 E(NOE )=16605.283 E(PLAN)=472.816 | ------------------------------------------------------------------------------- NBONDS: found 13678 intra-atom interactions --------------- cycle= 110 ------ stepsize= 0.0001 ----------------------- | Etotal =35219.967 grad(E)=41.925 E(BOND)=1297.328 E(ANGL)=11687.964 | | E(VDW )=3069.948 E(CDIH)=2824.617 E(NOE )=15891.540 E(PLAN)=448.569 | ------------------------------------------------------------------------------- NBONDS: found 13619 intra-atom interactions NBONDS: found 13591 intra-atom interactions --------------- cycle= 120 ------ stepsize= 0.0001 ----------------------- | Etotal =34103.827 grad(E)=36.967 E(BOND)=1293.482 E(ANGL)=11310.685 | | E(VDW )=2962.906 E(CDIH)=2815.739 E(NOE )=15285.601 E(PLAN)=435.414 | ------------------------------------------------------------------------------- NBONDS: found 13546 intra-atom interactions --------------- cycle= 130 ------ stepsize= 0.0001 ----------------------- | Etotal =33441.281 grad(E)=27.514 E(BOND)=1211.535 E(ANGL)=11201.409 | | E(VDW )=2918.244 E(CDIH)=2783.076 E(NOE )=14918.085 E(PLAN)=408.933 | ------------------------------------------------------------------------------- NBONDS: found 13446 intra-atom interactions --------------- cycle= 140 ------ stepsize= 0.0001 ----------------------- | Etotal =32574.667 grad(E)=39.199 E(BOND)=1210.529 E(ANGL)=10694.496 | | E(VDW )=2794.028 E(CDIH)=2724.103 E(NOE )=14776.369 E(PLAN)=375.142 | ------------------------------------------------------------------------------- NBONDS: found 13388 intra-atom interactions --------------- cycle= 150 ------ stepsize= 0.0001 ----------------------- | Etotal =31813.433 grad(E)=41.115 E(BOND)=1110.677 E(ANGL)=10542.153 | | E(VDW )=2640.947 E(CDIH)=2662.963 E(NOE )=14499.068 E(PLAN)=357.626 | ------------------------------------------------------------------------------- NBONDS: found 13295 intra-atom interactions --------------- cycle= 160 ------ stepsize= 0.0001 ----------------------- | Etotal =31073.062 grad(E)=31.723 E(BOND)=1063.085 E(ANGL)=10288.224 | | E(VDW )=2526.788 E(CDIH)=2605.071 E(NOE )=14244.033 E(PLAN)=345.861 | ------------------------------------------------------------------------------- NBONDS: found 13224 intra-atom interactions --------------- cycle= 170 ------ stepsize= 0.0001 ----------------------- | Etotal =30490.377 grad(E)=32.133 E(BOND)=1013.589 E(ANGL)=10115.430 | | E(VDW )=2371.612 E(CDIH)=2559.998 E(NOE )=14104.706 E(PLAN)=325.042 | ------------------------------------------------------------------------------- NBONDS: found 13083 intra-atom interactions --------------- cycle= 180 ------ stepsize= 0.0001 ----------------------- | Etotal =29987.822 grad(E)=26.308 E(BOND)=963.347 E(ANGL)=9952.945 | | E(VDW )=2243.850 E(CDIH)=2525.158 E(NOE )=14011.711 E(PLAN)=290.812 | ------------------------------------------------------------------------------- NBONDS: found 12961 intra-atom interactions --------------- cycle= 190 ------ stepsize= 0.0001 ----------------------- | Etotal =29344.748 grad(E)=32.974 E(BOND)=1039.292 E(ANGL)=9582.663 | | E(VDW )=2013.318 E(CDIH)=2499.988 E(NOE )=13942.686 E(PLAN)=266.801 | ------------------------------------------------------------------------------- NBONDS: found 12801 intra-atom interactions NBONDS: found 12697 intra-atom interactions --------------- cycle= 200 ------ stepsize= 0.0001 ----------------------- | Etotal =28601.437 grad(E)=35.317 E(BOND)=1007.790 E(ANGL)=9157.425 | | E(VDW )=1686.792 E(CDIH)=2501.939 E(NOE )=13989.176 E(PLAN)=258.314 | ------------------------------------------------------------------------------- NBONDS: found 12574 intra-atom interactions --------------- cycle= 210 ------ stepsize= 0.0001 ----------------------- | Etotal =27825.320 grad(E)=34.810 E(BOND)=1031.009 E(ANGL)=8676.329 | | E(VDW )=1452.785 E(CDIH)=2518.745 E(NOE )=13888.743 E(PLAN)=257.709 | ------------------------------------------------------------------------------- NBONDS: found 12489 intra-atom interactions --------------- cycle= 220 ------ stepsize= 0.0001 ----------------------- | Etotal =27154.196 grad(E)=29.972 E(BOND)=979.597 E(ANGL)=8321.927 | | E(VDW )=1412.612 E(CDIH)=2495.344 E(NOE )=13691.849 E(PLAN)=252.867 | ------------------------------------------------------------------------------- NBONDS: found 12412 intra-atom interactions --------------- cycle= 230 ------ stepsize= 0.0001 ----------------------- | Etotal =26580.626 grad(E)=32.007 E(BOND)=923.681 E(ANGL)=8071.770 | | E(VDW )=1405.448 E(CDIH)=2475.557 E(NOE )=13461.288 E(PLAN)=242.882 | ------------------------------------------------------------------------------- NBONDS: found 12270 intra-atom interactions --------------- cycle= 240 ------ stepsize= 0.0001 ----------------------- | Etotal =26069.646 grad(E)=29.079 E(BOND)=871.768 E(ANGL)=8016.071 | | E(VDW )=1255.333 E(CDIH)=2476.774 E(NOE )=13220.994 E(PLAN)=228.706 | ------------------------------------------------------------------------------- NBONDS: found 12105 intra-atom interactions --------------- cycle= 250 ------ stepsize= 0.0001 ----------------------- | Etotal =25729.566 grad(E)=25.480 E(BOND)=866.279 E(ANGL)=7927.225 | | E(VDW )=1132.122 E(CDIH)=2433.246 E(NOE )=13144.992 E(PLAN)=225.702 | ------------------------------------------------------------------------------- --------------- cycle= 260 ------ stepsize= 0.0001 ----------------------- | Etotal =25409.011 grad(E)=25.051 E(BOND)=803.991 E(ANGL)=7810.190 | | E(VDW )=1071.063 E(CDIH)=2385.624 E(NOE )=13101.934 E(PLAN)=236.208 | ------------------------------------------------------------------------------- --------------- cycle= 270 ------ stepsize= 0.0001 ----------------------- | Etotal =25074.013 grad(E)=23.956 E(BOND)=768.876 E(ANGL)=7667.827 | | E(VDW )=1058.602 E(CDIH)=2355.403 E(NOE )=12976.919 E(PLAN)=246.387 | ------------------------------------------------------------------------------- NBONDS: found 12003 intra-atom interactions --------------- cycle= 280 ------ stepsize= 0.0001 ----------------------- | Etotal =24811.287 grad(E)=22.420 E(BOND)=764.607 E(ANGL)=7657.194 | | E(VDW )=1004.533 E(CDIH)=2309.714 E(NOE )=12817.928 E(PLAN)=257.311 | ------------------------------------------------------------------------------- NBONDS: found 12010 intra-atom interactions --------------- cycle= 290 ------ stepsize= 0.0001 ----------------------- | Etotal =24575.250 grad(E)=21.666 E(BOND)=758.248 E(ANGL)=7657.467 | | E(VDW )=943.883 E(CDIH)=2264.677 E(NOE )=12690.965 E(PLAN)=260.009 | ------------------------------------------------------------------------------- --------------- cycle= 300 ------ stepsize= 0.0001 ----------------------- | Etotal =24347.003 grad(E)=18.931 E(BOND)=750.065 E(ANGL)=7647.369 | | E(VDW )=925.651 E(CDIH)=2212.468 E(NOE )=12549.435 E(PLAN)=262.015 | ------------------------------------------------------------------------------- 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= 505177093. ASSVEL: maxwell distribution CENMAS: Information about center of free masses position [A] : -0.00001 -0.00002 0.00000 velocity [A/ps] : -0.19228 -0.00285 0.14328 ang. mom. [amu A/ps] : 120018.71696-222640.84154 108605.85522 kin. ener. [Kcal/mol] : 4.65268 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 -0.00002 0.00000 velocity [A/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 11986 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=29626.524 E(kin)=5855.362 temperature=2901.578 | | Etotal =23771.162 grad(E)=69.149 E(BOND)=75.006 E(ANGL)=764.737 | | E(DIHE)=0.000 E(IMPR)=6981.849 E(VDW )=925.651 E(CDIH)=2212.468 | | E(NOE )=12549.435 E(PLAN)=262.015 | ------------------------------------------------------------------------------- NBONDS: found 11976 intra-atom interactions NBONDS: found 12000 intra-atom interactions NBONDS: found 12004 intra-atom interactions NBONDS: found 11965 intra-atom interactions NBONDS: found 11974 intra-atom interactions NBONDS: found 11973 intra-atom interactions NBONDS: found 11932 intra-atom interactions NBONDS: found 11936 intra-atom interactions NBONDS: found 11879 intra-atom interactions NBONDS: found 11817 intra-atom interactions NBONDS: found 11732 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=27955.233 E(kin)=7164.886 temperature=3550.502 | | Etotal =20790.347 grad(E)=66.270 E(BOND)=2780.717 E(ANGL)=4084.185 | | E(DIHE)=0.000 E(IMPR)=3565.299 E(VDW )=373.943 E(CDIH)=1468.891 | | E(NOE )=8282.650 E(PLAN)=234.661 | ------------------------------------------------------------------------------- NBONDS: found 11699 intra-atom interactions NBONDS: found 11662 intra-atom interactions NBONDS: found 11641 intra-atom interactions NBONDS: found 11577 intra-atom interactions NBONDS: found 11548 intra-atom interactions NBONDS: found 11447 intra-atom interactions NBONDS: found 11353 intra-atom interactions NBONDS: found 11315 intra-atom interactions NBONDS: found 11276 intra-atom interactions NBONDS: found 11231 intra-atom interactions NBONDS: found 11196 intra-atom interactions NBONDS: found 11160 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=24645.564 E(kin)=7055.593 temperature=3496.342 | | Etotal =17589.971 grad(E)=64.164 E(BOND)=2236.136 E(ANGL)=4107.156 | | E(DIHE)=0.000 E(IMPR)=2917.654 E(VDW )=247.737 E(CDIH)=1151.208 | | E(NOE )=6690.167 E(PLAN)=239.913 | ------------------------------------------------------------------------------- NBONDS: found 11142 intra-atom interactions NBONDS: found 11118 intra-atom interactions NBONDS: found 11113 intra-atom interactions NBONDS: found 11087 intra-atom interactions NBONDS: found 11075 intra-atom interactions NBONDS: found 11085 intra-atom interactions NBONDS: found 11069 intra-atom interactions NBONDS: found 11033 intra-atom interactions NBONDS: found 11023 intra-atom interactions NBONDS: found 10987 intra-atom interactions NBONDS: found 10963 intra-atom interactions NBONDS: found 10925 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=20878.626 E(kin)=6609.600 temperature=3275.334 | | Etotal =14269.026 grad(E)=62.423 E(BOND)=2315.671 E(ANGL)=3114.967 | | E(DIHE)=0.000 E(IMPR)=2524.738 E(VDW )=496.528 E(CDIH)=777.744 | | E(NOE )=4834.353 E(PLAN)=205.025 | ------------------------------------------------------------------------------- NBONDS: found 10887 intra-atom interactions NBONDS: found 10889 intra-atom interactions NBONDS: found 10862 intra-atom interactions NBONDS: found 10850 intra-atom interactions NBONDS: found 10802 intra-atom interactions NBONDS: found 10763 intra-atom interactions NBONDS: found 10692 intra-atom interactions NBONDS: found 10661 intra-atom interactions NBONDS: found 10614 intra-atom interactions NBONDS: found 10603 intra-atom interactions NBONDS: found 10505 intra-atom interactions NBONDS: found 10454 intra-atom interactions NBONDS: found 10403 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=18697.316 E(kin)=6487.128 temperature=3214.644 | | Etotal =12210.188 grad(E)=57.725 E(BOND)=1932.637 E(ANGL)=3225.534 | | E(DIHE)=0.000 E(IMPR)=2394.487 E(VDW )=171.661 E(CDIH)=587.722 | | E(NOE )=3730.165 E(PLAN)=167.982 | ------------------------------------------------------------------------------- NBONDS: found 10419 intra-atom interactions NBONDS: found 10382 intra-atom interactions NBONDS: found 10392 intra-atom interactions NBONDS: found 10393 intra-atom interactions NBONDS: found 10417 intra-atom interactions NBONDS: found 10412 intra-atom interactions NBONDS: found 10431 intra-atom interactions NBONDS: found 10445 intra-atom interactions NBONDS: found 10426 intra-atom interactions NBONDS: found 10409 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=17913.835 E(kin)=6038.278 temperature=2992.220 | | Etotal =11875.557 grad(E)=59.736 E(BOND)=1836.503 E(ANGL)=3343.066 | | E(DIHE)=0.000 E(IMPR)=2003.678 E(VDW )=101.864 E(CDIH)=509.048 | | E(NOE )=3944.227 E(PLAN)=137.172 | ------------------------------------------------------------------------------- NBONDS: found 10409 intra-atom interactions NBONDS: found 10451 intra-atom interactions NBONDS: found 10433 intra-atom interactions NBONDS: found 10423 intra-atom interactions NBONDS: found 10420 intra-atom interactions NBONDS: found 10404 intra-atom interactions NBONDS: found 10362 intra-atom interactions NBONDS: found 10367 intra-atom interactions NBONDS: found 10362 intra-atom interactions NBONDS: found 10352 intra-atom interactions NBONDS: found 10334 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=17282.227 E(kin)=6464.167 temperature=3203.266 | | Etotal =10818.060 grad(E)=58.749 E(BOND)=1739.238 E(ANGL)=3387.152 | | E(DIHE)=0.000 E(IMPR)=1707.652 E(VDW )=146.115 E(CDIH)=465.743 | | E(NOE )=3267.634 E(PLAN)=104.527 | ------------------------------------------------------------------------------- NBONDS: found 10338 intra-atom interactions NBONDS: found 10337 intra-atom interactions NBONDS: found 10308 intra-atom interactions NBONDS: found 10316 intra-atom interactions NBONDS: found 10320 intra-atom interactions NBONDS: found 10323 intra-atom interactions NBONDS: found 10313 intra-atom interactions NBONDS: found 10306 intra-atom interactions NBONDS: found 10305 intra-atom interactions NBONDS: found 10313 intra-atom interactions NBONDS: found 10315 intra-atom interactions NBONDS: found 10284 intra-atom interactions NBONDS: found 10312 intra-atom interactions NBONDS: found 10320 intra-atom interactions NBONDS: found 10322 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=16028.596 E(kin)=6139.289 temperature=3042.275 | | Etotal =9889.307 grad(E)=60.663 E(BOND)=1870.643 E(ANGL)=3105.469 | | E(DIHE)=0.000 E(IMPR)=1361.422 E(VDW )=143.242 E(CDIH)=447.232 | | E(NOE )=2803.091 E(PLAN)=158.209 | ------------------------------------------------------------------------------- NBONDS: found 10333 intra-atom interactions NBONDS: found 10342 intra-atom interactions NBONDS: found 10339 intra-atom interactions NBONDS: found 10319 intra-atom interactions NBONDS: found 10296 intra-atom interactions NBONDS: found 10293 intra-atom interactions CENMAS: Information about center of free masses position [A] : -0.00001 -0.00002 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> constraints inter (all) (all) weights * 0.2 dihe 0.1 impr 0.1 vdw 20 end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep1 time=$high_timestep iasvel=current firstt=$init_t DYNAmics> tcoup=true tbath=$init_t nprint=100 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 -0.00002 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 -0.00002 0.00000 velocity [A/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 10296 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=22009.520 E(kin)=6177.592 temperature=3061.256 | | Etotal =15831.929 grad(E)=111.834 E(BOND)=3802.707 E(ANGL)=6475.996 | | E(DIHE)=0.000 E(IMPR)=2245.572 E(VDW )=136.822 E(CDIH)=406.343 | | E(NOE )=2628.524 E(PLAN)=135.965 | ------------------------------------------------------------------------------- NBONDS: found 10279 intra-atom interactions NBONDS: found 10225 intra-atom interactions NBONDS: found 10241 intra-atom interactions NBONDS: found 10245 intra-atom interactions NBONDS: found 10304 intra-atom interactions NBONDS: found 10316 intra-atom interactions NBONDS: found 10320 intra-atom interactions NBONDS: found 10309 intra-atom interactions NBONDS: found 10293 intra-atom interactions NBONDS: found 10261 intra-atom interactions NBONDS: found 10220 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=17403.909 E(kin)=6791.286 temperature=3365.368 | | Etotal =10612.623 grad(E)=81.379 E(BOND)=1910.681 E(ANGL)=3513.168 | | E(DIHE)=0.000 E(IMPR)=1634.211 E(VDW )=149.359 E(CDIH)=454.658 | | E(NOE )=2784.954 E(PLAN)=165.593 | ------------------------------------------------------------------------------- NBONDS: found 10187 intra-atom interactions NBONDS: found 10164 intra-atom interactions NBONDS: found 10178 intra-atom interactions NBONDS: found 10209 intra-atom interactions NBONDS: found 10180 intra-atom interactions NBONDS: found 10131 intra-atom interactions NBONDS: found 10082 intra-atom interactions NBONDS: found 10065 intra-atom interactions NBONDS: found 10033 intra-atom interactions NBONDS: found 10073 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=16675.901 E(kin)=6290.172 temperature=3117.044 | | Etotal =10385.728 grad(E)=79.977 E(BOND)=1906.589 E(ANGL)=3274.153 | | E(DIHE)=0.000 E(IMPR)=1698.661 E(VDW )=207.506 E(CDIH)=464.571 | | E(NOE )=2630.781 E(PLAN)=203.468 | ------------------------------------------------------------------------------- NBONDS: found 10073 intra-atom interactions NBONDS: found 10067 intra-atom interactions NBONDS: found 10091 intra-atom interactions NBONDS: found 10063 intra-atom interactions NBONDS: found 10044 intra-atom interactions NBONDS: found 9977 intra-atom interactions NBONDS: found 9940 intra-atom interactions NBONDS: found 9903 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=16667.753 E(kin)=6465.158 temperature=3203.757 | | Etotal =10202.595 grad(E)=81.787 E(BOND)=1880.060 E(ANGL)=3356.615 | | E(DIHE)=0.000 E(IMPR)=1505.901 E(VDW )=215.481 E(CDIH)=468.620 | | E(NOE )=2637.608 E(PLAN)=138.310 | ------------------------------------------------------------------------------- NBONDS: found 9887 intra-atom interactions NBONDS: found 9862 intra-atom interactions NBONDS: found 9863 intra-atom interactions NBONDS: found 9862 intra-atom interactions NBONDS: found 9806 intra-atom interactions NBONDS: found 9763 intra-atom interactions NBONDS: found 9764 intra-atom interactions NBONDS: found 9807 intra-atom interactions NBONDS: found 9823 intra-atom interactions NBONDS: found 9858 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=16372.608 E(kin)=6189.738 temperature=3067.275 | | Etotal =10182.870 grad(E)=85.225 E(BOND)=1880.256 E(ANGL)=3208.654 | | E(DIHE)=0.000 E(IMPR)=1767.557 E(VDW )=150.699 E(CDIH)=536.989 | | E(NOE )=2512.561 E(PLAN)=126.154 | ------------------------------------------------------------------------------- NBONDS: found 9864 intra-atom interactions NBONDS: found 9865 intra-atom interactions NBONDS: found 9878 intra-atom interactions NBONDS: found 9874 intra-atom interactions NBONDS: found 9888 intra-atom interactions NBONDS: found 9919 intra-atom interactions NBONDS: found 9936 intra-atom interactions NBONDS: found 9941 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=16405.739 E(kin)=6074.821 temperature=3010.329 | | Etotal =10330.918 grad(E)=85.672 E(BOND)=1936.749 E(ANGL)=3104.907 | | E(DIHE)=0.000 E(IMPR)=1671.883 E(VDW )=185.236 E(CDIH)=421.451 | | E(NOE )=2778.690 E(PLAN)=232.002 | ------------------------------------------------------------------------------- NBONDS: found 9974 intra-atom interactions NBONDS: found 9943 intra-atom interactions NBONDS: found 9954 intra-atom interactions NBONDS: found 9887 intra-atom interactions NBONDS: found 9900 intra-atom interactions NBONDS: found 9907 intra-atom interactions NBONDS: found 9924 intra-atom interactions NBONDS: found 9947 intra-atom interactions NBONDS: found 9929 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=16402.049 E(kin)=5909.868 temperature=2928.588 | | Etotal =10492.181 grad(E)=86.372 E(BOND)=1794.659 E(ANGL)=3167.702 | | E(DIHE)=0.000 E(IMPR)=1541.847 E(VDW )=132.336 E(CDIH)=501.092 | | E(NOE )=3156.363 E(PLAN)=198.181 | ------------------------------------------------------------------------------- NBONDS: found 9890 intra-atom interactions NBONDS: found 9836 intra-atom interactions NBONDS: found 9896 intra-atom interactions NBONDS: found 9938 intra-atom interactions NBONDS: found 9948 intra-atom interactions NBONDS: found 10042 intra-atom interactions NBONDS: found 10033 intra-atom interactions NBONDS: found 10091 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=16542.404 E(kin)=6149.336 temperature=3047.254 | | Etotal =10393.068 grad(E)=89.482 E(BOND)=1956.071 E(ANGL)=3062.484 | | E(DIHE)=0.000 E(IMPR)=1652.025 E(VDW )=168.651 E(CDIH)=449.031 | | E(NOE )=2960.328 E(PLAN)=144.477 | ------------------------------------------------------------------------------- NBONDS: found 10076 intra-atom interactions NBONDS: found 10129 intra-atom interactions NBONDS: found 10142 intra-atom interactions NBONDS: found 10154 intra-atom interactions CENMAS: Information about center of free masses position [A] : -0.00001 -0.00002 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> constraints inter (all) (all) weights * 0.2 dihe 0.2 impr 0.2 vdw 0.01 end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> parameter nbonds repel=0.9 end end X-PLOR> dynamics verlet DYNAmics> nstep=$nstep1 time=$high_timestep iasvel=current firstt=$init_t DYNAmics> tcoup=true tbath=$init_t nprint=100 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 -0.00002 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 -0.00002 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based 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 10173 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=18395.893 E(kin)=6080.666 temperature=3013.225 | | Etotal =12315.226 grad(E)=99.448 E(BOND)=1993.827 E(ANGL)=3053.190 | | E(DIHE)=0.000 E(IMPR)=3377.015 E(VDW )=269.254 E(CDIH)=363.482 | | E(NOE )=3046.444 E(PLAN)=212.014 | ------------------------------------------------------------------------------- NBONDS: found 10189 intra-atom interactions NBONDS: found 10286 intra-atom interactions NBONDS: found 10305 intra-atom interactions NBONDS: found 10302 intra-atom interactions NBONDS: found 10303 intra-atom interactions NBONDS: found 10337 intra-atom interactions NBONDS: found 10349 intra-atom interactions NBONDS: found 10379 intra-atom interactions NBONDS: found 10423 intra-atom interactions NBONDS: found 10422 intra-atom interactions NBONDS: found 10447 intra-atom interactions NBONDS: found 10423 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=16624.556 E(kin)=6422.208 temperature=3182.474 | | Etotal =10202.348 grad(E)=92.952 E(BOND)=1939.102 E(ANGL)=3096.278 | | E(DIHE)=0.000 E(IMPR)=1650.739 E(VDW )=296.399 E(CDIH)=174.774 | | E(NOE )=2814.592 E(PLAN)=230.465 | ------------------------------------------------------------------------------- NBONDS: found 10422 intra-atom interactions NBONDS: found 10423 intra-atom interactions NBONDS: found 10419 intra-atom interactions NBONDS: found 10476 intra-atom interactions NBONDS: found 10555 intra-atom interactions NBONDS: found 10566 intra-atom interactions NBONDS: found 10594 intra-atom interactions NBONDS: found 10635 intra-atom interactions NBONDS: found 10682 intra-atom interactions NBONDS: found 10775 intra-atom interactions NBONDS: found 10788 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=16062.865 E(kin)=6204.936 temperature=3074.806 | | Etotal =9857.930 grad(E)=88.780 E(BOND)=1970.846 E(ANGL)=2787.571 | | E(DIHE)=0.000 E(IMPR)=1509.802 E(VDW )=330.114 E(CDIH)=277.252 | | E(NOE )=2738.463 E(PLAN)=243.883 | ------------------------------------------------------------------------------- NBONDS: found 10788 intra-atom interactions NBONDS: found 10784 intra-atom interactions NBONDS: found 10778 intra-atom interactions NBONDS: found 10795 intra-atom interactions NBONDS: found 10865 intra-atom interactions NBONDS: found 10954 intra-atom interactions NBONDS: found 10959 intra-atom interactions NBONDS: found 10953 intra-atom interactions NBONDS: found 11006 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=16337.912 E(kin)=6336.075 temperature=3139.791 | | Etotal =10001.838 grad(E)=89.172 E(BOND)=1843.853 E(ANGL)=2997.822 | | E(DIHE)=0.000 E(IMPR)=1578.331 E(VDW )=346.784 E(CDIH)=233.933 | | E(NOE )=2772.734 E(PLAN)=228.381 | ------------------------------------------------------------------------------- NBONDS: found 11036 intra-atom interactions NBONDS: found 11104 intra-atom interactions NBONDS: found 11188 intra-atom interactions NBONDS: found 11177 intra-atom interactions NBONDS: found 11200 intra-atom interactions NBONDS: found 11227 intra-atom interactions NBONDS: found 11260 intra-atom interactions NBONDS: found 11310 intra-atom interactions NBONDS: found 11310 intra-atom interactions NBONDS: found 11319 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=15938.841 E(kin)=6042.289 temperature=2994.208 | | Etotal =9896.552 grad(E)=90.353 E(BOND)=1723.909 E(ANGL)=2884.493 | | E(DIHE)=0.000 E(IMPR)=1659.381 E(VDW )=369.180 E(CDIH)=184.520 | | E(NOE )=2931.504 E(PLAN)=143.565 | ------------------------------------------------------------------------------- NBONDS: found 11346 intra-atom interactions NBONDS: found 11332 intra-atom interactions NBONDS: found 11406 intra-atom interactions NBONDS: found 11443 intra-atom interactions NBONDS: found 11519 intra-atom interactions NBONDS: found 11560 intra-atom interactions NBONDS: found 11613 intra-atom interactions NBONDS: found 11639 intra-atom interactions NBONDS: found 11680 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=16059.999 E(kin)=5972.891 temperature=2959.818 | | Etotal =10087.108 grad(E)=94.345 E(BOND)=2183.853 E(ANGL)=2791.460 | | E(DIHE)=0.000 E(IMPR)=1709.528 E(VDW )=377.373 E(CDIH)=175.938 | | E(NOE )=2673.747 E(PLAN)=175.209 | ------------------------------------------------------------------------------- NBONDS: found 11737 intra-atom interactions NBONDS: found 11783 intra-atom interactions NBONDS: found 11803 intra-atom interactions NBONDS: found 11801 intra-atom interactions NBONDS: found 11820 intra-atom interactions NBONDS: found 11785 intra-atom interactions NBONDS: found 11760 intra-atom interactions NBONDS: found 11779 intra-atom interactions NBONDS: found 11715 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=15854.062 E(kin)=6121.862 temperature=3033.639 | | Etotal =9732.201 grad(E)=89.359 E(BOND)=1949.529 E(ANGL)=2693.954 | | E(DIHE)=0.000 E(IMPR)=1586.161 E(VDW )=376.658 E(CDIH)=172.290 | | E(NOE )=2780.341 E(PLAN)=173.268 | ------------------------------------------------------------------------------- NBONDS: found 11687 intra-atom interactions NBONDS: found 11670 intra-atom interactions NBONDS: found 11687 intra-atom interactions NBONDS: found 11672 intra-atom interactions NBONDS: found 11712 intra-atom interactions NBONDS: found 11719 intra-atom interactions NBONDS: found 11745 intra-atom interactions NBONDS: found 11776 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=15813.777 E(kin)=5881.066 temperature=2914.315 | | Etotal =9932.711 grad(E)=94.672 E(BOND)=1888.344 E(ANGL)=2822.314 | | E(DIHE)=0.000 E(IMPR)=1674.012 E(VDW )=388.888 E(CDIH)=244.851 | | E(NOE )=2657.132 E(PLAN)=257.169 | ------------------------------------------------------------------------------- NBONDS: found 11767 intra-atom interactions NBONDS: found 11763 intra-atom interactions NBONDS: found 11761 intra-atom interactions NBONDS: found 11719 intra-atom interactions NBONDS: found 11737 intra-atom interactions CENMAS: Information about center of free masses position [A] : -0.00001 -0.00002 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> constraints inter (all) (all) weights * 0.4 dihe 0.4 impr 0.4 vdw 0.003 end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> parameter nbonds nbxmod=-3 end end X-PLOR> dynamics verlet DYNAmics> nstep=$nstep2 time=$high_timestep iasvel=current firstt=$init_t DYNAmics> tcoup=true tbath=$init_t nprint=100 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 -0.00002 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 -0.00002 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 10438 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=21939.444 E(kin)=5907.128 temperature=2927.230 | | Etotal =16032.316 grad(E)=182.878 E(BOND)=3958.881 E(ANGL)=5456.961 | | E(DIHE)=0.000 E(IMPR)=3343.615 E(VDW )=66.043 E(CDIH)=218.520 | | E(NOE )=2722.002 E(PLAN)=266.293 | ------------------------------------------------------------------------------- NBONDS: found 10439 intra-atom interactions NBONDS: found 10497 intra-atom interactions NBONDS: found 10512 intra-atom interactions NBONDS: found 10523 intra-atom interactions NBONDS: found 10615 intra-atom interactions NBONDS: found 10577 intra-atom interactions NBONDS: found 10623 intra-atom interactions NBONDS: found 10690 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=17489.808 E(kin)=6281.600 temperature=3112.797 | | Etotal =11208.208 grad(E)=132.489 E(BOND)=2279.433 E(ANGL)=3120.780 | | E(DIHE)=0.000 E(IMPR)=1932.864 E(VDW )=72.132 E(CDIH)=178.960 | | E(NOE )=3402.363 E(PLAN)=221.676 | ------------------------------------------------------------------------------- NBONDS: found 10720 intra-atom interactions NBONDS: found 10786 intra-atom interactions NBONDS: found 10809 intra-atom interactions NBONDS: found 10851 intra-atom interactions NBONDS: found 10936 intra-atom interactions NBONDS: found 11003 intra-atom interactions NBONDS: found 11125 intra-atom interactions NBONDS: found 11160 intra-atom interactions NBONDS: found 11178 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=16952.295 E(kin)=5837.361 temperature=2892.658 | | Etotal =11114.934 grad(E)=135.821 E(BOND)=2246.516 E(ANGL)=3096.755 | | E(DIHE)=0.000 E(IMPR)=1883.735 E(VDW )=80.848 E(CDIH)=262.073 | | E(NOE )=3421.216 E(PLAN)=123.791 | ------------------------------------------------------------------------------- NBONDS: found 11221 intra-atom interactions NBONDS: found 11241 intra-atom interactions NBONDS: found 11276 intra-atom interactions NBONDS: found 11279 intra-atom interactions NBONDS: found 11290 intra-atom interactions NBONDS: found 11309 intra-atom interactions NBONDS: found 11315 intra-atom interactions NBONDS: found 11334 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=16774.055 E(kin)=6121.432 temperature=3033.427 | | Etotal =10652.622 grad(E)=125.860 E(BOND)=2131.515 E(ANGL)=2905.015 | | E(DIHE)=0.000 E(IMPR)=1812.197 E(VDW )=87.473 E(CDIH)=183.801 | | E(NOE )=3365.675 E(PLAN)=166.946 | ------------------------------------------------------------------------------- NBONDS: found 11288 intra-atom interactions NBONDS: found 11232 intra-atom interactions NBONDS: found 11208 intra-atom interactions NBONDS: found 11230 intra-atom interactions NBONDS: found 11251 intra-atom interactions NBONDS: found 11263 intra-atom interactions NBONDS: found 11301 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=16808.651 E(kin)=6049.135 temperature=2997.601 | | Etotal =10759.516 grad(E)=134.017 E(BOND)=2018.149 E(ANGL)=2870.882 | | E(DIHE)=0.000 E(IMPR)=1838.404 E(VDW )=88.295 E(CDIH)=132.621 | | E(NOE )=3550.450 E(PLAN)=260.714 | ------------------------------------------------------------------------------- NBONDS: found 11376 intra-atom interactions NBONDS: found 11352 intra-atom interactions NBONDS: found 11306 intra-atom interactions NBONDS: found 11261 intra-atom interactions NBONDS: found 11257 intra-atom interactions NBONDS: found 11246 intra-atom interactions NBONDS: found 11200 intra-atom interactions NBONDS: found 11187 intra-atom interactions NBONDS: found 11263 intra-atom interactions NBONDS: found 11280 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=16304.075 E(kin)=6020.346 temperature=2983.334 | | Etotal =10283.730 grad(E)=131.333 E(BOND)=2243.968 E(ANGL)=2656.628 | | E(DIHE)=0.000 E(IMPR)=1242.505 E(VDW )=82.079 E(CDIH)=166.595 | | E(NOE )=3704.396 E(PLAN)=187.558 | ------------------------------------------------------------------------------- NBONDS: found 11260 intra-atom interactions NBONDS: found 11300 intra-atom interactions NBONDS: found 11316 intra-atom interactions NBONDS: found 11370 intra-atom interactions NBONDS: found 11413 intra-atom interactions NBONDS: found 11510 intra-atom interactions NBONDS: found 11569 intra-atom interactions NBONDS: found 11661 intra-atom interactions NBONDS: found 11712 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=15865.086 E(kin)=6283.002 temperature=3113.491 | | Etotal =9582.083 grad(E)=122.562 E(BOND)=1942.967 E(ANGL)=2756.662 | | E(DIHE)=0.000 E(IMPR)=1264.085 E(VDW )=82.380 E(CDIH)=128.783 | | E(NOE )=3126.612 E(PLAN)=280.595 | ------------------------------------------------------------------------------- NBONDS: found 11726 intra-atom interactions NBONDS: found 11767 intra-atom interactions NBONDS: found 11740 intra-atom interactions NBONDS: found 11769 intra-atom interactions NBONDS: found 11789 intra-atom interactions NBONDS: found 11805 intra-atom interactions NBONDS: found 11828 intra-atom interactions NBONDS: found 11853 intra-atom interactions NBONDS: found 11835 intra-atom interactions NBONDS: found 11819 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=15155.265 E(kin)=6150.830 temperature=3047.995 | | Etotal =9004.434 grad(E)=129.581 E(BOND)=1861.362 E(ANGL)=2519.488 | | E(DIHE)=0.000 E(IMPR)=1226.175 E(VDW )=87.039 E(CDIH)=104.377 | | E(NOE )=2962.762 E(PLAN)=243.232 | ------------------------------------------------------------------------------- NBONDS: found 11878 intra-atom interactions NBONDS: found 11922 intra-atom interactions NBONDS: found 11938 intra-atom interactions NBONDS: found 11973 intra-atom interactions NBONDS: found 11945 intra-atom interactions NBONDS: found 11923 intra-atom interactions NBONDS: found 11993 intra-atom interactions NBONDS: found 12036 intra-atom interactions NBONDS: found 12100 intra-atom interactions NBONDS: found 12139 intra-atom interactions --------------- step= 800 at 1.60000 ps -------------------------------- | E(kin)+E(total)=15038.572 E(kin)=5946.542 temperature=2946.761 | | Etotal =9092.030 grad(E)=122.151 E(BOND)=1847.865 E(ANGL)=2663.077 | | E(DIHE)=0.000 E(IMPR)=1034.265 E(VDW )=94.960 E(CDIH)=101.983 | | E(NOE )=3145.854 E(PLAN)=204.025 | ------------------------------------------------------------------------------- NBONDS: found 12165 intra-atom interactions NBONDS: found 12224 intra-atom interactions NBONDS: found 12271 intra-atom interactions NBONDS: found 12312 intra-atom interactions NBONDS: found 12333 intra-atom interactions NBONDS: found 12367 intra-atom interactions NBONDS: found 12382 intra-atom interactions NBONDS: found 12432 intra-atom interactions NBONDS: found 12434 intra-atom interactions NBONDS: found 12410 intra-atom interactions --------------- step= 900 at 1.80000 ps -------------------------------- | E(kin)+E(total)=14976.112 E(kin)=6073.698 temperature=3009.772 | | Etotal =8902.414 grad(E)=124.581 E(BOND)=1849.352 E(ANGL)=2694.223 | | E(DIHE)=0.000 E(IMPR)=1011.611 E(VDW )=90.409 E(CDIH)=80.316 | | E(NOE )=2946.784 E(PLAN)=229.719 | ------------------------------------------------------------------------------- NBONDS: found 12353 intra-atom interactions NBONDS: found 12330 intra-atom interactions NBONDS: found 12341 intra-atom interactions NBONDS: found 12383 intra-atom interactions NBONDS: found 12415 intra-atom interactions NBONDS: found 12331 intra-atom interactions NBONDS: found 12400 intra-atom interactions NBONDS: found 12402 intra-atom interactions --------------- step= 1000 at 2.00000 ps -------------------------------- | E(kin)+E(total)=14643.115 E(kin)=6249.507 temperature=3096.893 | | Etotal =8393.608 grad(E)=121.788 E(BOND)=1817.424 E(ANGL)=2674.803 | | E(DIHE)=0.000 E(IMPR)=958.675 E(VDW )=89.286 E(CDIH)=110.273 | | E(NOE )=2552.310 E(PLAN)=190.838 | ------------------------------------------------------------------------------- NBONDS: found 12463 intra-atom interactions NBONDS: found 12482 intra-atom interactions NBONDS: found 12581 intra-atom interactions NBONDS: found 12500 intra-atom interactions NBONDS: found 12527 intra-atom interactions NBONDS: found 12551 intra-atom interactions NBONDS: found 12543 intra-atom interactions NBONDS: found 12521 intra-atom interactions NBONDS: found 12484 intra-atom interactions NBONDS: found 12517 intra-atom interactions --------------- step= 1100 at 2.20000 ps -------------------------------- | E(kin)+E(total)=14534.313 E(kin)=6018.858 temperature=2982.597 | | Etotal =8515.455 grad(E)=120.379 E(BOND)=1901.671 E(ANGL)=2646.957 | | E(DIHE)=0.000 E(IMPR)=1038.174 E(VDW )=91.546 E(CDIH)=108.568 | | E(NOE )=2509.501 E(PLAN)=219.039 | ------------------------------------------------------------------------------- NBONDS: found 12541 intra-atom interactions NBONDS: found 12535 intra-atom interactions NBONDS: found 12527 intra-atom interactions NBONDS: found 12535 intra-atom interactions NBONDS: found 12545 intra-atom interactions NBONDS: found 12554 intra-atom interactions NBONDS: found 12605 intra-atom interactions NBONDS: found 12609 intra-atom interactions NBONDS: found 12607 intra-atom interactions NBONDS: found 12490 intra-atom interactions --------------- step= 1200 at 2.40000 ps -------------------------------- | E(kin)+E(total)=14707.840 E(kin)=6044.288 temperature=2995.199 | | Etotal =8663.552 grad(E)=122.244 E(BOND)=2042.767 E(ANGL)=2625.850 | | E(DIHE)=0.000 E(IMPR)=1064.231 E(VDW )=88.469 E(CDIH)=110.437 | | E(NOE )=2549.450 E(PLAN)=182.348 | ------------------------------------------------------------------------------- NBONDS: found 12459 intra-atom interactions NBONDS: found 12448 intra-atom interactions NBONDS: found 12405 intra-atom interactions NBONDS: found 12422 intra-atom interactions NBONDS: found 12428 intra-atom interactions NBONDS: found 12429 intra-atom interactions NBONDS: found 12478 intra-atom interactions NBONDS: found 12528 intra-atom interactions NBONDS: found 12509 intra-atom interactions NBONDS: found 12468 intra-atom interactions --------------- step= 1300 at 2.60000 ps -------------------------------- | E(kin)+E(total)=14439.865 E(kin)=6063.062 temperature=3004.502 | | Etotal =8376.803 grad(E)=124.502 E(BOND)=1970.165 E(ANGL)=2677.720 | | E(DIHE)=0.000 E(IMPR)=949.287 E(VDW )=94.953 E(CDIH)=93.287 | | E(NOE )=2476.878 E(PLAN)=114.512 | ------------------------------------------------------------------------------- NBONDS: found 12429 intra-atom interactions NBONDS: found 12387 intra-atom interactions NBONDS: found 12408 intra-atom interactions NBONDS: found 12385 intra-atom interactions NBONDS: found 12338 intra-atom interactions NBONDS: found 12278 intra-atom interactions NBONDS: found 12235 intra-atom interactions NBONDS: found 12192 intra-atom interactions NBONDS: found 12108 intra-atom interactions NBONDS: found 12073 intra-atom interactions --------------- step= 1400 at 2.80000 ps -------------------------------- | E(kin)+E(total)=14549.966 E(kin)=5953.679 temperature=2950.298 | | Etotal =8596.286 grad(E)=119.222 E(BOND)=1949.583 E(ANGL)=2594.862 | | E(DIHE)=0.000 E(IMPR)=943.173 E(VDW )=93.828 E(CDIH)=155.458 | | E(NOE )=2753.842 E(PLAN)=105.539 | ------------------------------------------------------------------------------- NBONDS: found 12061 intra-atom interactions NBONDS: found 12100 intra-atom interactions NBONDS: found 12102 intra-atom interactions NBONDS: found 12122 intra-atom interactions NBONDS: found 12132 intra-atom interactions NBONDS: found 12129 intra-atom interactions NBONDS: found 12080 intra-atom interactions NBONDS: found 12093 intra-atom interactions NBONDS: found 12155 intra-atom interactions NBONDS: found 12179 intra-atom interactions NBONDS: found 12201 intra-atom interactions NBONDS: found 12205 intra-atom interactions --------------- step= 1500 at 3.00000 ps -------------------------------- | E(kin)+E(total)=14745.899 E(kin)=6106.906 temperature=3026.229 | | Etotal =8638.993 grad(E)=121.067 E(BOND)=1779.951 E(ANGL)=2580.291 | | E(DIHE)=0.000 E(IMPR)=942.363 E(VDW )=94.001 E(CDIH)=114.167 | | E(NOE )=2981.563 E(PLAN)=146.657 | ------------------------------------------------------------------------------- NBONDS: found 12230 intra-atom interactions NBONDS: found 12218 intra-atom interactions NBONDS: found 12207 intra-atom interactions NBONDS: found 12201 intra-atom interactions NBONDS: found 12212 intra-atom interactions NBONDS: found 12134 intra-atom interactions NBONDS: found 12075 intra-atom interactions NBONDS: found 12037 intra-atom interactions NBONDS: found 12000 intra-atom interactions NBONDS: found 11928 intra-atom interactions --------------- step= 1600 at 3.20000 ps -------------------------------- | E(kin)+E(total)=14262.612 E(kin)=6129.458 temperature=3037.404 | | Etotal =8133.154 grad(E)=118.752 E(BOND)=1831.202 E(ANGL)=2701.740 | | E(DIHE)=0.000 E(IMPR)=909.846 E(VDW )=96.928 E(CDIH)=120.071 | | E(NOE )=2292.728 E(PLAN)=180.639 | ------------------------------------------------------------------------------- NBONDS: found 11897 intra-atom interactions NBONDS: found 11889 intra-atom interactions NBONDS: found 11856 intra-atom interactions NBONDS: found 11845 intra-atom interactions NBONDS: found 11794 intra-atom interactions NBONDS: found 11794 intra-atom interactions NBONDS: found 11742 intra-atom interactions NBONDS: found 11745 intra-atom interactions NBONDS: found 11752 intra-atom interactions --------------- step= 1700 at 3.40000 ps -------------------------------- | E(kin)+E(total)=14142.128 E(kin)=6079.479 temperature=3012.637 | | Etotal =8062.648 grad(E)=118.018 E(BOND)=1688.730 E(ANGL)=2514.130 | | E(DIHE)=0.000 E(IMPR)=1038.845 E(VDW )=93.596 E(CDIH)=147.482 | | E(NOE )=2488.002 E(PLAN)=91.864 | ------------------------------------------------------------------------------- NBONDS: found 11782 intra-atom interactions NBONDS: found 11734 intra-atom interactions NBONDS: found 11706 intra-atom interactions NBONDS: found 11697 intra-atom interactions NBONDS: found 11732 intra-atom interactions NBONDS: found 11728 intra-atom interactions NBONDS: found 11778 intra-atom interactions NBONDS: found 11773 intra-atom interactions NBONDS: found 11762 intra-atom interactions --------------- step= 1800 at 3.60000 ps -------------------------------- | E(kin)+E(total)=14368.315 E(kin)=6279.566 temperature=3111.788 | | Etotal =8088.749 grad(E)=120.369 E(BOND)=1720.737 E(ANGL)=2528.986 | | E(DIHE)=0.000 E(IMPR)=977.191 E(VDW )=97.927 E(CDIH)=140.022 | | E(NOE )=2436.762 E(PLAN)=187.123 | ------------------------------------------------------------------------------- NBONDS: found 11749 intra-atom interactions NBONDS: found 11737 intra-atom interactions NBONDS: found 11703 intra-atom interactions NBONDS: found 11736 intra-atom interactions NBONDS: found 11746 intra-atom interactions NBONDS: found 11780 intra-atom interactions NBONDS: found 11774 intra-atom interactions NBONDS: found 11753 intra-atom interactions NBONDS: found 11713 intra-atom interactions --------------- step= 1900 at 3.80000 ps -------------------------------- | E(kin)+E(total)=14142.251 E(kin)=5978.350 temperature=2962.524 | | Etotal =8163.901 grad(E)=117.134 E(BOND)=1825.189 E(ANGL)=2443.433 | | E(DIHE)=0.000 E(IMPR)=877.268 E(VDW )=98.765 E(CDIH)=152.148 | | E(NOE )=2601.398 E(PLAN)=165.699 | ------------------------------------------------------------------------------- NBONDS: found 11692 intra-atom interactions NBONDS: found 11655 intra-atom interactions NBONDS: found 11647 intra-atom interactions NBONDS: found 11623 intra-atom interactions NBONDS: found 11599 intra-atom interactions NBONDS: found 11558 intra-atom interactions NBONDS: found 11549 intra-atom interactions NBONDS: found 11521 intra-atom interactions NBONDS: found 11489 intra-atom interactions --------------- step= 2000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=14476.998 E(kin)=6150.980 temperature=3048.069 | | Etotal =8326.018 grad(E)=120.064 E(BOND)=1746.222 E(ANGL)=2687.936 | | E(DIHE)=0.000 E(IMPR)=1031.796 E(VDW )=94.207 E(CDIH)=177.193 | | E(NOE )=2511.260 E(PLAN)=77.404 | ------------------------------------------------------------------------------- NBONDS: found 11524 intra-atom interactions NBONDS: found 11551 intra-atom interactions NBONDS: found 11514 intra-atom interactions NBONDS: found 11475 intra-atom interactions NBONDS: found 11415 intra-atom interactions NBONDS: found 11382 intra-atom interactions NBONDS: found 11391 intra-atom interactions NBONDS: found 11385 intra-atom interactions NBONDS: found 11329 intra-atom interactions --------------- step= 2100 at 4.20000 ps -------------------------------- | E(kin)+E(total)=14346.161 E(kin)=5949.075 temperature=2948.017 | | Etotal =8397.086 grad(E)=120.337 E(BOND)=1838.628 E(ANGL)=2727.865 | | E(DIHE)=0.000 E(IMPR)=1100.854 E(VDW )=88.001 E(CDIH)=169.493 | | E(NOE )=2397.565 E(PLAN)=74.680 | ------------------------------------------------------------------------------- NBONDS: found 11269 intra-atom interactions NBONDS: found 11230 intra-atom interactions NBONDS: found 11251 intra-atom interactions NBONDS: found 11197 intra-atom interactions NBONDS: found 11140 intra-atom interactions NBONDS: found 11092 intra-atom interactions NBONDS: found 11055 intra-atom interactions NBONDS: found 11096 intra-atom interactions --------------- step= 2200 at 4.40000 ps -------------------------------- | E(kin)+E(total)=13969.840 E(kin)=6188.942 temperature=3066.881 | | Etotal =7780.898 grad(E)=117.595 E(BOND)=1774.793 E(ANGL)=2546.095 | | E(DIHE)=0.000 E(IMPR)=833.640 E(VDW )=80.121 E(CDIH)=199.407 | | E(NOE )=2246.230 E(PLAN)=100.613 | ------------------------------------------------------------------------------- NBONDS: found 11125 intra-atom interactions NBONDS: found 11158 intra-atom interactions NBONDS: found 11171 intra-atom interactions NBONDS: found 11206 intra-atom interactions NBONDS: found 11229 intra-atom interactions NBONDS: found 11222 intra-atom interactions NBONDS: found 11198 intra-atom interactions NBONDS: found 11149 intra-atom interactions NBONDS: found 11161 intra-atom interactions --------------- step= 2300 at 4.60000 ps -------------------------------- | E(kin)+E(total)=13905.307 E(kin)=5914.744 temperature=2931.004 | | Etotal =7990.562 grad(E)=120.376 E(BOND)=1854.067 E(ANGL)=2562.574 | | E(DIHE)=0.000 E(IMPR)=831.397 E(VDW )=75.909 E(CDIH)=182.466 | | E(NOE )=2388.618 E(PLAN)=95.531 | ------------------------------------------------------------------------------- NBONDS: found 11163 intra-atom interactions NBONDS: found 11146 intra-atom interactions NBONDS: found 11142 intra-atom interactions NBONDS: found 11161 intra-atom interactions NBONDS: found 11202 intra-atom interactions NBONDS: found 11233 intra-atom interactions NBONDS: found 11292 intra-atom interactions NBONDS: found 11289 intra-atom interactions NBONDS: found 11308 intra-atom interactions --------------- step= 2400 at 4.80000 ps -------------------------------- | E(kin)+E(total)=13676.555 E(kin)=6156.684 temperature=3050.895 | | Etotal =7519.872 grad(E)=117.979 E(BOND)=1615.241 E(ANGL)=2611.266 | | E(DIHE)=0.000 E(IMPR)=711.421 E(VDW )=75.850 E(CDIH)=221.572 | | E(NOE )=2231.104 E(PLAN)=53.419 | ------------------------------------------------------------------------------- NBONDS: found 11278 intra-atom interactions NBONDS: found 11301 intra-atom interactions NBONDS: found 11273 intra-atom interactions NBONDS: found 11240 intra-atom interactions NBONDS: found 11251 intra-atom interactions NBONDS: found 11212 intra-atom interactions NBONDS: found 11157 intra-atom interactions NBONDS: found 11100 intra-atom interactions NBONDS: found 11067 intra-atom interactions --------------- step= 2500 at 5.00000 ps -------------------------------- | E(kin)+E(total)=13477.795 E(kin)=5809.373 temperature=2878.788 | | Etotal =7668.422 grad(E)=118.173 E(BOND)=2050.259 E(ANGL)=2607.329 | | E(DIHE)=0.000 E(IMPR)=760.633 E(VDW )=70.099 E(CDIH)=200.112 | | E(NOE )=1918.511 E(PLAN)=61.478 | ------------------------------------------------------------------------------- NBONDS: found 10987 intra-atom interactions NBONDS: found 10972 intra-atom interactions NBONDS: found 11018 intra-atom interactions NBONDS: found 11021 intra-atom interactions NBONDS: found 11064 intra-atom interactions NBONDS: found 11065 intra-atom interactions NBONDS: found 11088 intra-atom interactions NBONDS: found 11060 intra-atom interactions NBONDS: found 11031 intra-atom interactions NBONDS: found 11008 intra-atom interactions NBONDS: found 10996 intra-atom interactions --------------- step= 2600 at 5.20000 ps -------------------------------- | E(kin)+E(total)=13298.086 E(kin)=6154.255 temperature=3049.692 | | Etotal =7143.830 grad(E)=115.773 E(BOND)=1883.916 E(ANGL)=2362.339 | | E(DIHE)=0.000 E(IMPR)=732.675 E(VDW )=73.424 E(CDIH)=241.653 | | E(NOE )=1776.748 E(PLAN)=73.075 | ------------------------------------------------------------------------------- NBONDS: found 11053 intra-atom interactions NBONDS: found 11102 intra-atom interactions NBONDS: found 11154 intra-atom interactions NBONDS: found 11179 intra-atom interactions NBONDS: found 11148 intra-atom interactions NBONDS: found 11135 intra-atom interactions NBONDS: found 11150 intra-atom interactions NBONDS: found 11147 intra-atom interactions NBONDS: found 11185 intra-atom interactions NBONDS: found 11195 intra-atom interactions NBONDS: found 11179 intra-atom interactions --------------- step= 2700 at 5.40000 ps -------------------------------- | E(kin)+E(total)=12920.035 E(kin)=6195.437 temperature=3070.099 | | Etotal =6724.597 grad(E)=110.737 E(BOND)=1651.467 E(ANGL)=2381.834 | | E(DIHE)=0.000 E(IMPR)=580.747 E(VDW )=77.311 E(CDIH)=104.269 | | E(NOE )=1885.566 E(PLAN)=43.404 | ------------------------------------------------------------------------------- NBONDS: found 11203 intra-atom interactions NBONDS: found 11176 intra-atom interactions NBONDS: found 11169 intra-atom interactions NBONDS: found 11170 intra-atom interactions NBONDS: found 11148 intra-atom interactions NBONDS: found 11143 intra-atom interactions NBONDS: found 11194 intra-atom interactions NBONDS: found 11219 intra-atom interactions NBONDS: found 11267 intra-atom interactions NBONDS: found 11223 intra-atom interactions --------------- step= 2800 at 5.60000 ps -------------------------------- | E(kin)+E(total)=12633.532 E(kin)=6183.656 temperature=3064.261 | | Etotal =6449.877 grad(E)=115.117 E(BOND)=1767.596 E(ANGL)=2138.005 | | E(DIHE)=0.000 E(IMPR)=575.962 E(VDW )=75.622 E(CDIH)=76.684 | | E(NOE )=1738.994 E(PLAN)=77.014 | ------------------------------------------------------------------------------- NBONDS: found 11210 intra-atom interactions NBONDS: found 11150 intra-atom interactions NBONDS: found 11115 intra-atom interactions NBONDS: found 11122 intra-atom interactions NBONDS: found 11114 intra-atom interactions NBONDS: found 11078 intra-atom interactions NBONDS: found 11082 intra-atom interactions NBONDS: found 11067 intra-atom interactions --------------- step= 2900 at 5.80000 ps -------------------------------- | E(kin)+E(total)=12268.144 E(kin)=6117.424 temperature=3031.441 | | Etotal =6150.719 grad(E)=110.913 E(BOND)=1565.690 E(ANGL)=2151.503 | | E(DIHE)=0.000 E(IMPR)=626.545 E(VDW )=70.759 E(CDIH)=65.124 | | E(NOE )=1581.195 E(PLAN)=89.904 | ------------------------------------------------------------------------------- NBONDS: found 11032 intra-atom interactions NBONDS: found 11056 intra-atom interactions NBONDS: found 10999 intra-atom interactions NBONDS: found 10985 intra-atom interactions NBONDS: found 10896 intra-atom interactions NBONDS: found 10887 intra-atom interactions NBONDS: found 10887 intra-atom interactions NBONDS: found 10926 intra-atom interactions NBONDS: found 10887 intra-atom interactions --------------- step= 3000 at 6.00000 ps -------------------------------- | E(kin)+E(total)=12176.019 E(kin)=6181.221 temperature=3063.055 | | Etotal =5994.798 grad(E)=114.441 E(BOND)=1513.478 E(ANGL)=2103.107 | | E(DIHE)=0.000 E(IMPR)=655.281 E(VDW )=68.766 E(CDIH)=76.675 | | E(NOE )=1509.557 E(PLAN)=67.934 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 -0.00002 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> constraints inter (all) (all) weights * 1 dihe 1 impr 1 vdw 0.003 end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep1 time=$high_timestep iasvel=current firstt=$init_t DYNAmics> tcoup=true tbath=$init_t nprint=100 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 -0.00002 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 -0.00002 0.00000 velocity [A/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 10866 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=18583.819 E(kin)=6181.221 temperature=3063.055 | | Etotal =12402.598 grad(E)=281.362 E(BOND)=3783.696 E(ANGL)=5257.768 | | E(DIHE)=0.000 E(IMPR)=1638.203 E(VDW )=68.766 E(CDIH)=76.675 | | E(NOE )=1509.557 E(PLAN)=67.934 | ------------------------------------------------------------------------------- NBONDS: found 10806 intra-atom interactions NBONDS: found 10800 intra-atom interactions NBONDS: found 10839 intra-atom interactions NBONDS: found 10884 intra-atom interactions NBONDS: found 10910 intra-atom interactions NBONDS: found 10864 intra-atom interactions NBONDS: found 10894 intra-atom interactions NBONDS: found 10936 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=13677.680 E(kin)=6683.442 temperature=3311.926 | | Etotal =6994.238 grad(E)=198.984 E(BOND)=1910.225 E(ANGL)=2494.550 | | E(DIHE)=0.000 E(IMPR)=888.267 E(VDW )=72.769 E(CDIH)=69.506 | | E(NOE )=1513.300 E(PLAN)=45.621 | ------------------------------------------------------------------------------- NBONDS: found 10916 intra-atom interactions NBONDS: found 10914 intra-atom interactions NBONDS: found 10913 intra-atom interactions NBONDS: found 10915 intra-atom interactions NBONDS: found 10947 intra-atom interactions NBONDS: found 11004 intra-atom interactions NBONDS: found 10965 intra-atom interactions NBONDS: found 10932 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=12750.859 E(kin)=6253.803 temperature=3099.022 | | Etotal =6497.055 grad(E)=193.879 E(BOND)=1862.696 E(ANGL)=2300.326 | | E(DIHE)=0.000 E(IMPR)=656.876 E(VDW )=75.311 E(CDIH)=56.730 | | E(NOE )=1485.724 E(PLAN)=59.392 | ------------------------------------------------------------------------------- NBONDS: found 10916 intra-atom interactions NBONDS: found 10861 intra-atom interactions NBONDS: found 10848 intra-atom interactions NBONDS: found 10818 intra-atom interactions NBONDS: found 10733 intra-atom interactions NBONDS: found 10681 intra-atom interactions NBONDS: found 10593 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=12383.023 E(kin)=6077.589 temperature=3011.700 | | Etotal =6305.434 grad(E)=187.862 E(BOND)=1806.274 E(ANGL)=2273.250 | | E(DIHE)=0.000 E(IMPR)=765.975 E(VDW )=64.818 E(CDIH)=36.796 | | E(NOE )=1281.058 E(PLAN)=77.263 | ------------------------------------------------------------------------------- NBONDS: found 10540 intra-atom interactions NBONDS: found 10459 intra-atom interactions NBONDS: found 10399 intra-atom interactions NBONDS: found 10347 intra-atom interactions NBONDS: found 10360 intra-atom interactions NBONDS: found 10315 intra-atom interactions NBONDS: found 10247 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=12309.030 E(kin)=6211.065 temperature=3077.844 | | Etotal =6097.965 grad(E)=193.971 E(BOND)=1620.392 E(ANGL)=2512.752 | | E(DIHE)=0.000 E(IMPR)=747.531 E(VDW )=56.217 E(CDIH)=45.102 | | E(NOE )=1088.012 E(PLAN)=27.959 | ------------------------------------------------------------------------------- NBONDS: found 10234 intra-atom interactions NBONDS: found 10229 intra-atom interactions NBONDS: found 10162 intra-atom interactions NBONDS: found 10141 intra-atom interactions NBONDS: found 10130 intra-atom interactions NBONDS: found 10138 intra-atom interactions NBONDS: found 10124 intra-atom interactions NBONDS: found 10085 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=12020.606 E(kin)=5966.491 temperature=2956.647 | | Etotal =6054.115 grad(E)=192.555 E(BOND)=1735.962 E(ANGL)=2300.840 | | E(DIHE)=0.000 E(IMPR)=722.624 E(VDW )=51.956 E(CDIH)=108.082 | | E(NOE )=1109.437 E(PLAN)=25.213 | ------------------------------------------------------------------------------- NBONDS: found 10021 intra-atom interactions NBONDS: found 9992 intra-atom interactions NBONDS: found 10090 intra-atom interactions NBONDS: found 10142 intra-atom interactions NBONDS: found 10158 intra-atom interactions NBONDS: found 10142 intra-atom interactions NBONDS: found 10162 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=11755.285 E(kin)=6104.199 temperature=3024.887 | | Etotal =5651.086 grad(E)=196.748 E(BOND)=1598.940 E(ANGL)=2157.008 | | E(DIHE)=0.000 E(IMPR)=810.751 E(VDW )=56.123 E(CDIH)=153.091 | | E(NOE )=833.139 E(PLAN)=42.033 | ------------------------------------------------------------------------------- NBONDS: found 10185 intra-atom interactions NBONDS: found 10226 intra-atom interactions NBONDS: found 10276 intra-atom interactions NBONDS: found 10269 intra-atom interactions NBONDS: found 10277 intra-atom interactions NBONDS: found 10304 intra-atom interactions NBONDS: found 10284 intra-atom interactions NBONDS: found 10265 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=11619.708 E(kin)=5786.529 temperature=2867.468 | | Etotal =5833.179 grad(E)=192.947 E(BOND)=1907.834 E(ANGL)=2257.293 | | E(DIHE)=0.000 E(IMPR)=687.235 E(VDW )=65.989 E(CDIH)=146.983 | | E(NOE )=718.788 E(PLAN)=49.056 | ------------------------------------------------------------------------------- NBONDS: found 10233 intra-atom interactions NBONDS: found 10243 intra-atom interactions NBONDS: found 10296 intra-atom interactions NBONDS: found 10303 intra-atom interactions CENMAS: Information about center of free masses position [A] : -0.00001 -0.00002 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> if ($image=1) then NEXTCD: condition evaluated as false X-PLOR> vector do (store7=x) (all) ! Store first image in stores. X-PLOR> vector do (store8=y) (all) X-PLOR> vector do (store9=z) (all) X-PLOR> vector do (store4=vx) (all) X-PLOR> vector do (store5=vy) (all) X-PLOR> vector do (store6=vz) (all) X-PLOR> end if X-PLOR> X-PLOR>end loop imag X-PLOR>for $image in (1 -1) loop imag X-PLOR> X-PLOR> coordinates initialize end X-PLOR> coordinates X-PLOR>REMARK FILENAME="/csb/pbm/0/dcs/ws/xplor/italy2/dg.pdb" X-PLOR>REMARK DATE:16-Aug-96 17:24:34 created by user: X-PLOR>ATOM 1 P GUA 1 12.388 6.391 7.044 1.00 0.00 A X-PLOR>ATOM 2 O1P GUA 1 14.128 6.272 5.783 1.00 0.00 A X-PLOR>ATOM 3 O2P GUA 1 13.392 5.744 5.899 1.00 0.00 A X-PLOR>ATOM 4 O5' GUA 1 11.910 6.012 5.304 1.00 0.00 A X-PLOR>ATOM 5 H5T GUA 1 12.924 5.218 7.314 1.00 0.00 A X-PLOR>ATOM 6 O5T GUA 1 14.172 4.086 7.291 1.00 0.00 A X-PLOR>ATOM 7 C5' GUA 1 12.686 5.801 4.127 1.00 0.00 A X-PLOR>ATOM 8 H5' GUA 1 11.346 4.775 6.638 1.00 0.00 A X-PLOR>ATOM 9 H5'' GUA 1 11.607 2.902 7.171 1.00 0.00 A X-PLOR>ATOM 10 C4' GUA 1 10.436 5.392 6.490 1.00 0.00 A X-PLOR>ATOM 11 H4' GUA 1 10.975 3.706 7.269 1.00 0.00 A X-PLOR>ATOM 12 O4' GUA 1 10.948 3.474 5.489 1.00 0.00 A X-PLOR>ATOM 13 C1' GUA 1 11.078 4.044 4.789 1.00 0.00 A X-PLOR>ATOM 14 H1' GUA 1 10.136 3.919 5.722 1.00 0.00 A X-PLOR>ATOM 15 N9 GUA 1 12.471 4.536 4.244 1.00 0.00 A X-PLOR>ATOM 16 C4 GUA 1 13.423 2.915 2.280 1.00 0.00 A X-PLOR>ATOM 17 N3 GUA 1 10.820 3.770 3.893 1.00 0.00 A X-PLOR>ATOM 18 C2 GUA 1 12.506 3.307 1.908 1.00 0.00 A X-PLOR>ATOM 19 N2 GUA 1 11.633 2.702 1.863 1.00 0.00 A X-PLOR>ATOM 20 H21 GUA 1 11.770 0.995 3.406 1.00 0.00 A X-PLOR>ATOM 21 H22 GUA 1 11.361 2.352 1.427 1.00 0.00 A X-PLOR>ATOM 22 N1 GUA 1 11.474 3.653 1.241 1.00 0.00 A X-PLOR>ATOM 23 H1 GUA 1 11.509 1.516 1.177 1.00 0.00 A X-PLOR>ATOM 24 C6 GUA 1 11.330 4.304 0.351 1.00 0.00 A X-PLOR>ATOM 25 O6 GUA 1 11.274 3.691 -0.249 1.00 0.00 A X-PLOR>ATOM 26 C5 GUA 1 12.468 3.665 2.161 1.00 0.00 A X-PLOR>ATOM 27 N7 GUA 1 13.020 4.449 2.175 1.00 0.00 A X-PLOR>ATOM 28 C8 GUA 1 12.968 4.350 4.112 1.00 0.00 A X-PLOR>ATOM 29 H8 GUA 1 10.321 3.612 4.232 1.00 0.00 A X-PLOR>ATOM 30 C2' GUA 1 9.997 2.173 6.484 1.00 0.00 A X-PLOR>ATOM 31 H2' GUA 1 10.073 4.241 4.597 1.00 0.00 A X-PLOR>ATOM 32 O2' GUA 1 10.982 2.558 6.284 1.00 0.00 A X-PLOR>ATOM 33 HO2' GUA 1 10.155 3.116 6.004 1.00 0.00 A X-PLOR>ATOM 34 C3' GUA 1 11.339 3.385 5.623 1.00 0.00 A X-PLOR>ATOM 35 H3' GUA 1 9.207 3.619 5.753 1.00 0.00 A X-PLOR>ATOM 36 O3' GUA 1 10.135 1.739 6.821 1.00 0.00 A X-PLOR>ATOM 37 P GUA 2 11.800 0.857 6.924 1.00 0.00 A X-PLOR>ATOM 38 O1P GUA 2 10.520 2.135 8.048 1.00 0.00 A X-PLOR>ATOM 39 O2P GUA 2 11.512 4.001 7.182 1.00 0.00 A X-PLOR>ATOM 40 O5' GUA 2 8.600 0.813 6.856 1.00 0.00 A X-PLOR>ATOM 41 C5' GUA 2 10.346 0.783 6.237 1.00 0.00 A X-PLOR>ATOM 42 H5' GUA 2 9.233 4.034 5.987 1.00 0.00 A X-PLOR>ATOM 43 H5'' GUA 2 9.172 0.719 6.581 1.00 0.00 A X-PLOR>ATOM 44 C4' GUA 2 9.016 0.507 6.531 1.00 0.00 A X-PLOR>ATOM 45 H4' GUA 2 9.810 -0.980 5.943 1.00 0.00 A X-PLOR>ATOM 46 O4' GUA 2 10.020 -0.737 5.184 1.00 0.00 A X-PLOR>ATOM 47 C1' GUA 2 9.509 0.888 5.247 1.00 0.00 A X-PLOR>ATOM 48 H1' GUA 2 10.194 0.213 4.311 1.00 0.00 A X-PLOR>ATOM 49 N9 GUA 2 10.400 0.901 4.184 1.00 0.00 A X-PLOR>ATOM 50 C4 GUA 2 9.804 3.368 3.246 1.00 0.00 A X-PLOR>ATOM 51 N3 GUA 2 8.446 2.545 3.567 1.00 0.00 A X-PLOR>ATOM 52 C2 GUA 2 9.790 2.735 1.015 1.00 0.00 A X-PLOR>ATOM 53 N2 GUA 2 9.413 0.369 2.063 1.00 0.00 A X-PLOR>ATOM 54 H21 GUA 2 8.736 -1.167 2.838 1.00 0.00 A X-PLOR>ATOM 55 H22 GUA 2 9.243 -0.203 1.141 1.00 0.00 A X-PLOR>ATOM 56 N1 GUA 2 8.945 3.296 0.246 1.00 0.00 A X-PLOR>ATOM 57 H1 GUA 2 8.496 1.661 0.986 1.00 0.00 A X-PLOR>ATOM 58 C6 GUA 2 9.773 2.610 1.721 1.00 0.00 A X-PLOR>ATOM 59 O6 GUA 2 8.059 3.277 1.199 1.00 0.00 A X-PLOR>ATOM 60 C5 GUA 2 10.108 1.674 3.336 1.00 0.00 A X-PLOR>ATOM 61 N7 GUA 2 9.512 4.117 3.193 1.00 0.00 A X-PLOR>ATOM 62 C8 GUA 2 10.145 1.645 4.612 1.00 0.00 A X-PLOR>ATOM 63 H8 GUA 2 8.339 0.646 4.731 1.00 0.00 A X-PLOR>ATOM 64 C2' GUA 2 8.651 1.930 4.546 1.00 0.00 A X-PLOR>ATOM 65 H2' GUA 2 7.460 0.176 4.755 1.00 0.00 A X-PLOR>ATOM 66 O2' GUA 2 8.366 0.814 5.734 1.00 0.00 A X-PLOR>ATOM 67 HO2' GUA 2 8.711 0.696 5.903 1.00 0.00 A X-PLOR>ATOM 68 C3' GUA 2 7.854 2.350 5.970 1.00 0.00 A X-PLOR>ATOM 69 H3' GUA 2 7.545 1.218 4.911 1.00 0.00 A X-PLOR>ATOM 70 O3' GUA 2 7.075 1.737 6.284 1.00 0.00 A X-PLOR>ATOM 71 P CYT 3 9.491 -1.914 6.484 1.00 0.00 A X-PLOR>ATOM 72 O1P CYT 3 8.914 -0.401 8.042 1.00 0.00 A X-PLOR>ATOM 73 O2P CYT 3 8.103 -1.636 8.109 1.00 0.00 A X-PLOR>ATOM 74 O5' CYT 3 8.872 -1.735 5.707 1.00 0.00 A X-PLOR>ATOM 75 C5' CYT 3 8.585 -2.242 5.420 1.00 0.00 A X-PLOR>ATOM 76 H5' CYT 3 8.140 -1.262 5.820 1.00 0.00 A X-PLOR>ATOM 77 H5'' CYT 3 8.306 -2.491 5.070 1.00 0.00 A X-PLOR>ATOM 78 C4' CYT 3 7.848 -2.143 4.669 1.00 0.00 A X-PLOR>ATOM 79 H4' CYT 3 8.741 -2.640 4.013 1.00 0.00 A X-PLOR>ATOM 80 O4' CYT 3 7.486 -1.607 4.474 1.00 0.00 A X-PLOR>ATOM 81 C1' CYT 3 7.253 -2.019 4.250 1.00 0.00 A X-PLOR>ATOM 82 H1' CYT 3 7.485 -3.089 3.438 1.00 0.00 A X-PLOR>ATOM 83 N1 CYT 3 7.324 -0.681 3.307 1.00 0.00 A X-PLOR>ATOM 84 C6 CYT 3 6.956 0.716 4.279 1.00 0.00 A X-PLOR>ATOM 85 H6 CYT 3 7.091 -0.118 3.714 1.00 0.00 A X-PLOR>ATOM 86 C2 CYT 3 8.148 -0.210 2.708 1.00 0.00 A X-PLOR>ATOM 87 O2 CYT 3 7.953 0.127 2.500 1.00 0.00 A X-PLOR>ATOM 88 N3 CYT 3 7.592 1.583 1.784 1.00 0.00 A X-PLOR>ATOM 89 C4 CYT 3 7.410 2.965 2.519 1.00 0.00 A X-PLOR>ATOM 90 N4 CYT 3 5.883 2.500 1.853 1.00 0.00 A X-PLOR>ATOM 91 H41 CYT 3 6.952 1.796 1.385 1.00 0.00 A X-PLOR>ATOM 92 H42 CYT 3 5.984 2.447 0.846 1.00 0.00 A X-PLOR>ATOM 93 C5 CYT 3 7.985 2.243 3.313 1.00 0.00 A X-PLOR>ATOM 94 H5 CYT 3 7.027 2.421 3.044 1.00 0.00 A X-PLOR>ATOM 95 C2' CYT 3 6.396 -2.211 5.240 1.00 0.00 A X-PLOR>ATOM 96 H2' CYT 3 5.726 -1.297 3.483 1.00 0.00 A X-PLOR>ATOM 97 O2' CYT 3 6.985 -2.071 4.053 1.00 0.00 A X-PLOR>ATOM 98 HO2' CYT 3 6.294 -2.683 4.352 1.00 0.00 A X-PLOR>ATOM 99 C3' CYT 3 6.895 -2.858 4.701 1.00 0.00 A X-PLOR>ATOM 100 H3' CYT 3 6.672 -1.840 5.075 1.00 0.00 A X-PLOR>ATOM 101 O3' CYT 3 6.946 -3.274 4.583 1.00 0.00 A X-PLOR>ATOM 102 P ADE 4 6.803 -4.582 5.780 1.00 0.00 A X-PLOR>ATOM 103 O1P ADE 4 6.140 -3.257 6.921 1.00 0.00 A X-PLOR>ATOM 104 O2P ADE 4 7.357 -5.485 5.685 1.00 0.00 A X-PLOR>ATOM 105 O5' ADE 4 6.046 -2.773 5.549 1.00 0.00 A X-PLOR>ATOM 106 C5' ADE 4 6.002 -4.460 4.612 1.00 0.00 A X-PLOR>ATOM 107 H5' ADE 4 6.755 -4.356 4.020 1.00 0.00 A X-PLOR>ATOM 108 H5'' ADE 4 6.206 -5.999 3.244 1.00 0.00 A X-PLOR>ATOM 109 C4' ADE 4 5.967 -5.428 3.686 1.00 0.00 A X-PLOR>ATOM 110 H4' ADE 4 5.155 -4.209 2.990 1.00 0.00 A X-PLOR>ATOM 111 O4' ADE 4 5.830 -4.137 1.790 1.00 0.00 A X-PLOR>ATOM 112 C1' ADE 4 5.401 -4.175 1.907 1.00 0.00 A X-PLOR>ATOM 113 H1' ADE 4 5.423 -3.433 2.038 1.00 0.00 A X-PLOR>ATOM 114 N9 ADE 4 4.470 -0.697 3.443 1.00 0.00 A X-PLOR>ATOM 115 C4 ADE 4 4.602 -2.275 2.485 1.00 0.00 A X-PLOR>ATOM 116 N3 ADE 4 5.199 -1.508 1.778 1.00 0.00 A X-PLOR>ATOM 117 C2 ADE 4 5.101 -3.319 -0.989 1.00 0.00 A X-PLOR>ATOM 118 H2 ADE 4 4.302 -2.975 -0.027 1.00 0.00 A X-PLOR>ATOM 119 N1 ADE 4 4.455 -0.643 0.949 1.00 0.00 A X-PLOR>ATOM 120 C6 ADE 4 4.625 0.328 0.537 1.00 0.00 A X-PLOR>ATOM 121 N6 ADE 4 4.833 1.915 0.623 1.00 0.00 A X-PLOR>ATOM 122 H61 ADE 4 4.654 0.324 0.828 1.00 0.00 A X-PLOR>ATOM 123 H62 ADE 4 3.963 1.240 0.695 1.00 0.00 A X-PLOR>ATOM 124 C5 ADE 4 4.591 -0.178 2.486 1.00 0.00 A X-PLOR>ATOM 125 N7 ADE 4 5.367 -0.554 2.945 1.00 0.00 A X-PLOR>ATOM 126 C8 ADE 4 5.250 -2.053 2.999 1.00 0.00 A X-PLOR>ATOM 127 H8 ADE 4 5.585 -1.385 2.116 1.00 0.00 A X-PLOR>ATOM 128 C2' ADE 4 4.131 -4.259 2.548 1.00 0.00 A X-PLOR>ATOM 129 H2' ADE 4 3.537 -3.040 2.552 1.00 0.00 A X-PLOR>ATOM 130 O2' ADE 4 4.345 -4.209 2.872 1.00 0.00 A X-PLOR>ATOM 131 HO2' ADE 4 5.804 -4.859 1.736 1.00 0.00 A X-PLOR>ATOM 132 C3' ADE 4 4.252 -4.287 3.954 1.00 0.00 A X-PLOR>ATOM 133 H3' ADE 4 5.714 -4.550 2.148 1.00 0.00 A X-PLOR>ATOM 134 O3' ADE 4 3.921 -4.270 4.242 1.00 0.00 A X-PLOR>ATOM 135 P GUA 5 4.173 -6.282 3.314 1.00 0.00 A X-PLOR>ATOM 136 O1P GUA 5 4.639 -7.425 1.746 1.00 0.00 A X-PLOR>ATOM 137 O2P GUA 5 4.112 -5.379 3.827 1.00 0.00 A X-PLOR>ATOM 138 O5' GUA 5 3.167 -4.965 3.822 1.00 0.00 A X-PLOR>ATOM 139 C5' GUA 5 2.866 -5.169 3.279 1.00 0.00 A X-PLOR>ATOM 140 H5' GUA 5 3.689 -5.795 2.150 1.00 0.00 A X-PLOR>ATOM 141 H5'' GUA 5 3.124 -5.785 2.097 1.00 0.00 A X-PLOR>ATOM 142 C4' GUA 5 2.399 -5.788 2.445 1.00 0.00 A X-PLOR>ATOM 143 H4' GUA 5 3.501 -6.195 0.975 1.00 0.00 A X-PLOR>ATOM 144 O4' GUA 5 2.753 -5.241 0.550 1.00 0.00 A X-PLOR>ATOM 145 C1' GUA 5 2.573 -5.712 1.197 1.00 0.00 A X-PLOR>ATOM 146 H1' GUA 5 2.873 -4.042 0.731 1.00 0.00 A X-PLOR>ATOM 147 N9 GUA 5 2.636 -4.455 0.427 1.00 0.00 A X-PLOR>ATOM 148 C4 GUA 5 1.969 -2.670 2.460 1.00 0.00 A X-PLOR>ATOM 149 N3 GUA 5 2.948 -3.359 -1.470 1.00 0.00 A X-PLOR>ATOM 150 C2 GUA 5 2.330 -2.823 -1.183 1.00 0.00 A X-PLOR>ATOM 151 N2 GUA 5 1.593 -2.686 -2.688 1.00 0.00 A X-PLOR>ATOM 152 H21 GUA 5 2.039 -2.894 -1.848 1.00 0.00 A X-PLOR>ATOM 153 H22 GUA 5 1.297 -1.411 -1.402 1.00 0.00 A X-PLOR>ATOM 154 N1 GUA 5 2.143 -1.112 0.266 1.00 0.00 A X-PLOR>ATOM 155 H1 GUA 5 1.869 -0.142 -0.703 1.00 0.00 A X-PLOR>ATOM 156 C6 GUA 5 1.954 -0.788 2.094 1.00 0.00 A X-PLOR>ATOM 157 O6 GUA 5 1.718 1.062 0.745 1.00 0.00 A X-PLOR>ATOM 158 C5 GUA 5 2.617 -2.266 0.808 1.00 0.00 A X-PLOR>ATOM 159 N7 GUA 5 2.943 -3.206 0.938 1.00 0.00 A X-PLOR>ATOM 160 C8 GUA 5 2.929 -2.742 2.712 1.00 0.00 A X-PLOR>ATOM 161 H8 GUA 5 2.976 -3.162 2.493 1.00 0.00 A X-PLOR>ATOM 162 C2' GUA 5 1.556 -5.526 1.061 1.00 0.00 A X-PLOR>ATOM 163 H2' GUA 5 1.302 -4.659 0.002 1.00 0.00 A X-PLOR>ATOM 164 O2' GUA 5 1.894 -4.986 0.107 1.00 0.00 A X-PLOR>ATOM 165 HO2' GUA 5 1.450 -5.358 1.343 1.00 0.00 A X-PLOR>ATOM 166 C3' GUA 5 2.049 -5.339 1.791 1.00 0.00 A X-PLOR>ATOM 167 H3' GUA 5 1.762 -4.505 2.360 1.00 0.00 A X-PLOR>ATOM 168 O3' GUA 5 2.496 -6.541 0.557 1.00 0.00 A X-PLOR>ATOM 169 P GUA 6 1.086 -6.775 2.302 1.00 0.00 A X-PLOR>ATOM 170 O1P GUA 6 1.401 -6.834 3.437 1.00 0.00 A X-PLOR>ATOM 171 O2P GUA 6 1.963 -8.389 0.346 1.00 0.00 A X-PLOR>ATOM 172 O5' GUA 6 0.612 -6.410 1.880 1.00 0.00 A X-PLOR>ATOM 173 C5' GUA 6 0.135 -6.628 -0.121 1.00 0.00 A X-PLOR>ATOM 174 H5' GUA 6 1.295 -6.301 -0.367 1.00 0.00 A X-PLOR>ATOM 175 H5'' GUA 6 -0.106 -6.700 -0.853 1.00 0.00 A X-PLOR>ATOM 176 C4' GUA 6 -0.806 -5.803 -0.390 1.00 0.00 A X-PLOR>ATOM 177 H4' GUA 6 0.606 -6.895 -1.734 1.00 0.00 A X-PLOR>ATOM 178 O4' GUA 6 -0.897 -4.201 -0.085 1.00 0.00 A X-PLOR>ATOM 179 C1' GUA 6 -0.871 -4.441 -0.469 1.00 0.00 A X-PLOR>ATOM 180 H1' GUA 6 -0.250 -4.317 -2.023 1.00 0.00 A X-PLOR>ATOM 181 N9 GUA 6 -0.999 -3.873 -1.281 1.00 0.00 A X-PLOR>ATOM 182 C4 GUA 6 -1.033 -3.342 -3.252 1.00 0.00 A X-PLOR>ATOM 183 N3 GUA 6 0.138 -2.314 -1.446 1.00 0.00 A X-PLOR>ATOM 184 C2 GUA 6 -0.431 -1.449 -0.641 1.00 0.00 A X-PLOR>ATOM 185 N2 GUA 6 -0.756 -1.370 -3.705 1.00 0.00 A X-PLOR>ATOM 186 H21 GUA 6 -0.646 -2.885 -3.019 1.00 0.00 A X-PLOR>ATOM 187 H22 GUA 6 -0.298 -0.537 -2.737 1.00 0.00 A X-PLOR>ATOM 188 N1 GUA 6 -0.341 -0.400 0.314 1.00 0.00 A 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-4.573 2.492 1.00 0.00 A X-PLOR>ATOM 275 C4' URI 9 -11.283 -5.775 -0.602 1.00 0.00 A X-PLOR>ATOM 276 H4' URI 9 -10.208 -4.407 3.952 1.00 0.00 A X-PLOR>ATOM 277 O4' URI 9 -10.273 -3.619 3.401 1.00 0.00 A X-PLOR>ATOM 278 C1' URI 9 -10.300 -3.861 2.101 1.00 0.00 A X-PLOR>ATOM 279 H1' URI 9 -9.768 -2.866 2.496 1.00 0.00 A X-PLOR>ATOM 280 N1 URI 9 -9.941 -3.281 1.306 1.00 0.00 A X-PLOR>ATOM 281 C6 URI 9 -8.949 -4.559 1.103 1.00 0.00 A X-PLOR>ATOM 282 H6 URI 9 -9.566 -5.286 -0.960 1.00 0.00 A X-PLOR>ATOM 283 C2 URI 9 -10.041 -5.561 0.490 1.00 0.00 A X-PLOR>ATOM 284 O2 URI 9 -10.165 -5.622 1.358 1.00 0.00 A X-PLOR>ATOM 285 N3 URI 9 -8.534 -4.282 3.748 1.00 0.00 A X-PLOR>ATOM 286 H3 URI 9 -9.825 -6.326 -0.158 1.00 0.00 A X-PLOR>ATOM 287 C4 URI 9 -8.120 -5.220 3.328 1.00 0.00 A X-PLOR>ATOM 288 O4 URI 9 -8.330 -7.192 0.806 1.00 0.00 A X-PLOR>ATOM 289 C5 URI 9 -7.769 -4.157 3.449 1.00 0.00 A X-PLOR>ATOM 290 H5 URI 9 -7.447 -5.050 2.520 1.00 0.00 A X-PLOR>ATOM 291 C2' URI 9 -11.389 -4.650 1.414 1.00 0.00 A X-PLOR>ATOM 292 H2' URI 9 -10.453 -3.389 3.222 1.00 0.00 A X-PLOR>ATOM 293 O2' URI 9 -11.154 -5.161 0.651 1.00 0.00 A X-PLOR>ATOM 294 HO2' URI 9 -12.407 -4.583 0.030 1.00 0.00 A X-PLOR>ATOM 295 C3' URI 9 -10.992 -4.795 3.661 1.00 0.00 A X-PLOR>ATOM 296 H3' URI 9 -11.617 -4.760 3.365 1.00 0.00 A X-PLOR>ATOM 297 O3' URI 9 -11.651 -5.150 2.802 1.00 0.00 A X-PLOR>ATOM 298 P CYT 10 -12.285 -5.747 1.966 1.00 0.00 A X-PLOR>ATOM 299 O1P CYT 10 -12.453 -5.955 3.721 1.00 0.00 A X-PLOR>ATOM 300 O2P CYT 10 -12.623 -7.115 1.244 1.00 0.00 A X-PLOR>ATOM 301 O5' CYT 10 -13.001 -5.017 2.071 1.00 0.00 A X-PLOR>ATOM 302 C5' CYT 10 -14.485 -4.736 1.898 1.00 0.00 A X-PLOR>ATOM 303 H5' CYT 10 -15.140 -4.090 -0.607 1.00 0.00 A X-PLOR>ATOM 304 H5'' CYT 10 -14.391 -5.241 0.511 1.00 0.00 A X-PLOR>ATOM 305 C4' CYT 10 -14.371 -3.907 1.786 1.00 0.00 A X-PLOR>ATOM 306 H4' CYT 10 -13.965 -2.783 2.449 1.00 0.00 A X-PLOR>ATOM 307 O4' CYT 10 -14.545 -2.189 3.281 1.00 0.00 A X-PLOR>ATOM 308 C1' CYT 10 -14.977 -3.404 0.514 1.00 0.00 A X-PLOR>ATOM 309 H1' CYT 10 -15.071 -2.713 1.314 1.00 0.00 A X-PLOR>ATOM 310 N1 CYT 10 -14.923 -3.436 2.550 1.00 0.00 A X-PLOR>ATOM 311 C6 CYT 10 -13.303 -3.244 5.280 1.00 0.00 A X-PLOR>ATOM 312 H6 CYT 10 -13.694 -3.463 1.250 1.00 0.00 A X-PLOR>ATOM 313 C2 CYT 10 -15.298 -4.179 0.496 1.00 0.00 A X-PLOR>ATOM 314 O2 CYT 10 -14.705 -2.343 4.788 1.00 0.00 A X-PLOR>ATOM 315 N3 CYT 10 -15.563 -3.457 5.122 1.00 0.00 A X-PLOR>ATOM 316 C4 CYT 10 -15.061 -4.583 4.619 1.00 0.00 A X-PLOR>ATOM 317 N4 CYT 10 -15.585 -3.162 6.700 1.00 0.00 A X-PLOR>ATOM 318 H41 CYT 10 -14.513 -4.233 6.698 1.00 0.00 A X-PLOR>ATOM 319 H42 CYT 10 -15.955 -5.006 3.967 1.00 0.00 A X-PLOR>ATOM 320 C5 CYT 10 -13.280 -2.650 6.439 1.00 0.00 A X-PLOR>ATOM 321 H5 CYT 10 -14.264 -2.354 5.847 1.00 0.00 A X-PLOR>ATOM 322 C2' CYT 10 -13.496 -3.165 0.274 1.00 0.00 A X-PLOR>ATOM 323 H2' CYT 10 -12.190 -2.560 0.641 1.00 0.00 A X-PLOR>ATOM 324 O2' CYT 10 -13.659 -2.849 2.037 1.00 0.00 A X-PLOR>ATOM 325 HO2' CYT 10 -12.932 -3.042 2.911 1.00 0.00 A X-PLOR>ATOM 326 C3' CYT 10 -13.827 -2.584 1.258 1.00 0.00 A X-PLOR>ATOM 327 H3' CYT 10 -14.665 -1.186 1.680 1.00 0.00 A X-PLOR>ATOM 328 O3' CYT 10 -14.477 -1.764 3.861 1.00 0.00 A X-PLOR>ATOM 329 P ADE 11 -14.011 -1.773 5.674 1.00 0.00 A X-PLOR>ATOM 330 O1P ADE 11 -16.914 -1.023 0.205 1.00 0.00 A X-PLOR>ATOM 331 O2P ADE 11 -15.876 -1.618 -0.893 1.00 0.00 A X-PLOR>ATOM 332 O5' ADE 11 -15.342 -0.586 2.951 1.00 0.00 A X-PLOR>ATOM 333 C5' ADE 11 -16.240 0.467 -0.529 1.00 0.00 A X-PLOR>ATOM 334 H5' ADE 11 -16.221 0.604 0.465 1.00 0.00 A X-PLOR>ATOM 335 H5'' ADE 11 -15.424 -0.671 -1.006 1.00 0.00 A X-PLOR>ATOM 336 C4' ADE 11 -14.541 1.104 2.570 1.00 0.00 A X-PLOR>ATOM 337 H4' ADE 11 -14.883 1.106 1.861 1.00 0.00 A X-PLOR>ATOM 338 O4' ADE 11 -14.482 1.000 2.639 1.00 0.00 A X-PLOR>ATOM 339 C1' ADE 11 -14.347 0.372 0.575 1.00 0.00 A X-PLOR>ATOM 340 H1' ADE 11 -13.988 0.690 2.455 1.00 0.00 A X-PLOR>ATOM 341 N9 ADE 11 -13.582 -0.678 2.845 1.00 0.00 A X-PLOR>ATOM 342 C4 ADE 11 -13.940 -1.093 3.815 1.00 0.00 A X-PLOR>ATOM 343 N3 ADE 11 -14.424 0.217 1.341 1.00 0.00 A X-PLOR>ATOM 344 C2 ADE 11 -14.450 2.323 3.545 1.00 0.00 A X-PLOR>ATOM 345 H2 ADE 11 -12.652 2.379 5.283 1.00 0.00 A X-PLOR>ATOM 346 N1 ADE 11 -13.458 1.681 4.709 1.00 0.00 A X-PLOR>ATOM 347 C6 ADE 11 -15.944 -0.901 -2.112 1.00 0.00 A X-PLOR>ATOM 348 N6 ADE 11 -15.305 -0.665 -2.116 1.00 0.00 A X-PLOR>ATOM 349 H61 ADE 11 -15.690 -1.490 -1.758 1.00 0.00 A X-PLOR>ATOM 350 H62 ADE 11 -13.702 -0.242 6.734 1.00 0.00 A X-PLOR>ATOM 351 C5 ADE 11 -14.764 -0.677 -0.104 1.00 0.00 A X-PLOR>ATOM 352 N7 ADE 11 -13.305 -1.161 1.677 1.00 0.00 A X-PLOR>ATOM 353 C8 ADE 11 -13.525 -0.875 1.392 1.00 0.00 A X-PLOR>ATOM 354 H8 ADE 11 -12.080 -1.859 2.426 1.00 0.00 A X-PLOR>ATOM 355 C2' ADE 11 -13.251 1.465 3.517 1.00 0.00 A X-PLOR>ATOM 356 H2' ADE 11 -13.832 0.941 0.626 1.00 0.00 A X-PLOR>ATOM 357 O2' ADE 11 -14.102 2.095 2.274 1.00 0.00 A X-PLOR>ATOM 358 HO2' ADE 11 -14.596 1.560 -0.939 1.00 0.00 A X-PLOR>ATOM 359 C3' ADE 11 -14.444 1.829 0.517 1.00 0.00 A X-PLOR>ATOM 360 H3' ADE 11 -12.875 0.194 3.859 1.00 0.00 A X-PLOR>ATOM 361 O3' ADE 11 -13.729 2.636 0.972 1.00 0.00 A X-PLOR>ATOM 362 P URI 12 -14.857 3.454 -0.476 1.00 0.00 A X-PLOR>ATOM 363 O1P URI 12 -14.378 3.392 3.124 1.00 0.00 A X-PLOR>ATOM 364 O2P URI 12 -14.175 1.780 -1.883 1.00 0.00 A X-PLOR>ATOM 365 O5' URI 12 -12.582 3.632 1.563 1.00 0.00 A X-PLOR>ATOM 366 C5' URI 12 -11.672 4.926 4.234 1.00 0.00 A X-PLOR>ATOM 367 H5' URI 12 -12.900 6.028 1.880 1.00 0.00 A X-PLOR>ATOM 368 H5'' URI 12 -12.947 4.759 -1.077 1.00 0.00 A X-PLOR>ATOM 369 C4' URI 12 -11.863 5.749 1.411 1.00 0.00 A X-PLOR>ATOM 370 H4' URI 12 -11.264 6.026 3.456 1.00 0.00 A X-PLOR>ATOM 371 O4' URI 12 -11.821 5.198 1.734 1.00 0.00 A X-PLOR>ATOM 372 C1' URI 12 -12.249 4.552 1.436 1.00 0.00 A X-PLOR>ATOM 373 H1' URI 12 -10.803 4.473 2.279 1.00 0.00 A X-PLOR>ATOM 374 N1 URI 12 -12.107 4.531 3.219 1.00 0.00 A X-PLOR>ATOM 375 C6 URI 12 -11.470 2.989 3.601 1.00 0.00 A X-PLOR>ATOM 376 H6 URI 12 -11.022 2.654 2.438 1.00 0.00 A X-PLOR>ATOM 377 C2 URI 12 -12.699 4.845 2.839 1.00 0.00 A X-PLOR>ATOM 378 O2 URI 12 -13.594 4.687 0.333 1.00 0.00 A X-PLOR>ATOM 379 N3 URI 12 -13.898 5.281 1.811 1.00 0.00 A X-PLOR>ATOM 380 H3 URI 12 -13.156 5.581 5.435 1.00 0.00 A X-PLOR>ATOM 381 C4 URI 12 -13.444 3.775 4.805 1.00 0.00 A X-PLOR>ATOM 382 O4 URI 12 -11.987 3.305 5.528 1.00 0.00 A X-PLOR>ATOM 383 C5 URI 12 -12.397 4.198 3.855 1.00 0.00 A X-PLOR>ATOM 384 H5 URI 12 -12.287 3.510 -0.819 1.00 0.00 A X-PLOR>ATOM 385 C2' URI 12 -10.693 5.447 2.330 1.00 0.00 A X-PLOR>ATOM 386 H2' URI 12 -10.502 4.793 0.072 1.00 0.00 A X-PLOR>ATOM 387 O2' URI 12 -11.506 5.766 0.730 1.00 0.00 A X-PLOR>ATOM 388 HO2' URI 12 -11.873 6.111 2.288 1.00 0.00 A X-PLOR>ATOM 389 C3' URI 12 -10.588 5.515 1.821 1.00 0.00 A X-PLOR>ATOM 390 H3' URI 12 -10.613 4.037 0.949 1.00 0.00 A X-PLOR>ATOM 391 O3' URI 12 -10.059 5.822 2.548 1.00 0.00 A X-PLOR>ATOM 392 P ADE 13 -9.376 6.721 3.818 1.00 0.00 A X-PLOR>ATOM 393 O1P ADE 13 -9.176 7.025 4.537 1.00 0.00 A X-PLOR>ATOM 394 O2P ADE 13 -10.086 7.136 3.644 1.00 0.00 A X-PLOR>ATOM 395 O5' ADE 13 -8.434 5.532 3.355 1.00 0.00 A X-PLOR>ATOM 396 C5' ADE 13 -8.062 6.716 2.878 1.00 0.00 A X-PLOR>ATOM 397 H5' ADE 13 -7.899 7.010 2.635 1.00 0.00 A X-PLOR>ATOM 398 H5'' ADE 13 -7.471 7.254 3.143 1.00 0.00 A X-PLOR>ATOM 399 C4' ADE 13 -7.350 6.853 2.301 1.00 0.00 A X-PLOR>ATOM 400 H4' ADE 13 -6.489 6.587 3.309 1.00 0.00 A X-PLOR>ATOM 401 O4' ADE 13 -7.640 6.312 1.468 1.00 0.00 A X-PLOR>ATOM 402 C1' ADE 13 -7.345 6.915 1.631 1.00 0.00 A X-PLOR>ATOM 403 H1' ADE 13 -6.797 6.056 2.472 1.00 0.00 A X-PLOR>ATOM 404 N9 ADE 13 -8.361 7.087 1.498 1.00 0.00 A X-PLOR>ATOM 405 C4 ADE 13 -7.923 6.568 3.311 1.00 0.00 A X-PLOR>ATOM 406 N3 ADE 13 -7.969 7.392 0.103 1.00 0.00 A X-PLOR>ATOM 407 C2 ADE 13 -6.902 7.460 0.450 1.00 0.00 A X-PLOR>ATOM 408 H2 ADE 13 -6.841 6.377 -0.690 1.00 0.00 A X-PLOR>ATOM 409 N1 ADE 13 -7.237 6.851 -1.489 1.00 0.00 A X-PLOR>ATOM 410 C6 ADE 13 -8.499 7.799 0.279 1.00 0.00 A X-PLOR>ATOM 411 N6 ADE 13 -8.636 8.149 -2.032 1.00 0.00 A X-PLOR>ATOM 412 H61 ADE 13 -9.506 6.876 -2.540 1.00 0.00 A X-PLOR>ATOM 413 H62 ADE 13 -7.738 8.990 1.062 1.00 0.00 A X-PLOR>ATOM 414 C5 ADE 13 -9.341 6.971 -0.987 1.00 0.00 A X-PLOR>ATOM 415 N7 ADE 13 -9.127 5.557 0.513 1.00 0.00 A X-PLOR>ATOM 416 C8 ADE 13 -9.430 5.912 -0.520 1.00 0.00 A X-PLOR>ATOM 417 H8 ADE 13 -8.714 5.090 0.813 1.00 0.00 A X-PLOR>ATOM 418 C2' ADE 13 -6.352 7.102 2.276 1.00 0.00 A X-PLOR>ATOM 419 H2' ADE 13 -6.115 5.861 0.484 1.00 0.00 A X-PLOR>ATOM 420 O2' ADE 13 -5.946 6.893 2.937 1.00 0.00 A X-PLOR>ATOM 421 HO2' ADE 13 -7.000 6.039 3.666 1.00 0.00 A X-PLOR>ATOM 422 C3' ADE 13 -6.355 6.118 1.680 1.00 0.00 A X-PLOR>ATOM 423 H3' ADE 13 -6.206 5.257 2.191 1.00 0.00 A X-PLOR>ATOM 424 O3' ADE 13 -6.323 6.676 1.909 1.00 0.00 A X-PLOR>ATOM 425 P ADE 14 -5.840 8.315 1.830 1.00 0.00 A X-PLOR>ATOM 426 O1P ADE 14 -5.197 9.181 1.644 1.00 0.00 A X-PLOR>ATOM 427 O2P ADE 14 -6.076 8.782 1.148 1.00 0.00 A X-PLOR>ATOM 428 O5' ADE 14 -4.587 7.103 1.570 1.00 0.00 A X-PLOR>ATOM 429 C5' ADE 14 -4.216 7.854 0.722 1.00 0.00 A X-PLOR>ATOM 430 H5' ADE 14 -5.077 7.111 1.669 1.00 0.00 A X-PLOR>ATOM 431 H5'' ADE 14 -6.164 6.076 -2.565 1.00 0.00 A X-PLOR>ATOM 432 C4' ADE 14 -3.521 7.432 -0.776 1.00 0.00 A X-PLOR>ATOM 433 H4' ADE 14 -3.699 6.583 0.529 1.00 0.00 A X-PLOR>ATOM 434 O4' ADE 14 -5.644 5.995 -0.789 1.00 0.00 A X-PLOR>ATOM 435 C1' ADE 14 -5.127 7.182 0.164 1.00 0.00 A X-PLOR>ATOM 436 H1' ADE 14 -5.630 5.544 -2.089 1.00 0.00 A X-PLOR>ATOM 437 N9 ADE 14 -6.026 6.674 -1.996 1.00 0.00 A X-PLOR>ATOM 438 C4 ADE 14 -5.789 5.982 -3.875 1.00 0.00 A X-PLOR>ATOM 439 N3 ADE 14 -3.231 6.804 0.192 1.00 0.00 A X-PLOR>ATOM 440 C2 ADE 14 -4.309 5.985 -4.744 1.00 0.00 A X-PLOR>ATOM 441 H2 ADE 14 -3.538 5.158 -3.938 1.00 0.00 A X-PLOR>ATOM 442 N1 ADE 14 -3.593 7.454 -3.264 1.00 0.00 A X-PLOR>ATOM 443 C6 ADE 14 -5.781 5.929 -4.863 1.00 0.00 A X-PLOR>ATOM 444 N6 ADE 14 -5.724 6.753 -4.816 1.00 0.00 A X-PLOR>ATOM 445 H61 ADE 14 -5.303 8.618 -3.308 1.00 0.00 A X-PLOR>ATOM 446 H62 ADE 14 -5.284 7.815 -4.608 1.00 0.00 A X-PLOR>ATOM 447 C5 ADE 14 -6.263 5.820 -2.983 1.00 0.00 A X-PLOR>ATOM 448 N7 ADE 14 -5.259 5.542 0.786 1.00 0.00 A X-PLOR>ATOM 449 C8 ADE 14 -4.839 7.350 -1.449 1.00 0.00 A X-PLOR>ATOM 450 H8 ADE 14 -4.678 5.262 0.519 1.00 0.00 A X-PLOR>ATOM 451 C2' ADE 14 -3.574 7.933 -0.385 1.00 0.00 A X-PLOR>ATOM 452 H2' ADE 14 -5.024 6.610 -1.543 1.00 0.00 A X-PLOR>ATOM 453 O2' ADE 14 -3.956 7.641 -0.583 1.00 0.00 A X-PLOR>ATOM 454 HO2' ADE 14 -5.364 7.200 -2.602 1.00 0.00 A X-PLOR>ATOM 455 C3' ADE 14 -3.925 6.875 -0.884 1.00 0.00 A X-PLOR>ATOM 456 H3' ADE 14 -2.806 6.359 -1.120 1.00 0.00 A X-PLOR>ATOM 457 O3' ADE 14 -3.842 7.669 -1.928 1.00 0.00 A X-PLOR>ATOM 458 P CYT 15 -3.986 6.458 -4.169 1.00 0.00 A X-PLOR>ATOM 459 O1P CYT 15 -2.725 8.607 -1.358 1.00 0.00 A X-PLOR>ATOM 460 O2P CYT 15 -3.893 7.886 -4.712 1.00 0.00 A X-PLOR>ATOM 461 O5' CYT 15 -2.451 7.164 -2.576 1.00 0.00 A X-PLOR>ATOM 462 C5' CYT 15 -2.297 5.872 -4.162 1.00 0.00 A X-PLOR>ATOM 463 H5' CYT 15 -1.960 6.237 -4.255 1.00 0.00 A X-PLOR>ATOM 464 H5'' CYT 15 -2.663 6.871 -2.864 1.00 0.00 A X-PLOR>ATOM 465 C4' CYT 15 -1.715 5.391 -4.385 1.00 0.00 A X-PLOR>ATOM 466 H4' CYT 15 -2.119 4.552 -3.924 1.00 0.00 A X-PLOR>ATOM 467 O4' CYT 15 -2.353 4.775 -3.583 1.00 0.00 A X-PLOR>ATOM 468 C1' CYT 15 -2.784 4.477 -3.141 1.00 0.00 A X-PLOR>ATOM 469 H1' CYT 15 -1.700 4.982 -2.168 1.00 0.00 A X-PLOR>ATOM 470 N1 CYT 15 -3.577 3.090 -4.297 1.00 0.00 A X-PLOR>ATOM 471 C6 CYT 15 -2.776 5.336 -1.931 1.00 0.00 A X-PLOR>ATOM 472 H6 CYT 15 -1.943 5.231 -2.515 1.00 0.00 A X-PLOR>ATOM 473 C2 CYT 15 -2.887 2.805 -3.988 1.00 0.00 A X-PLOR>ATOM 474 O2 CYT 15 -3.567 1.781 -4.615 1.00 0.00 A X-PLOR>ATOM 475 N3 CYT 15 -2.610 1.826 -3.210 1.00 0.00 A X-PLOR>ATOM 476 C4 CYT 15 -2.051 4.017 -2.354 1.00 0.00 A X-PLOR>ATOM 477 N4 CYT 15 -1.437 3.190 0.667 1.00 0.00 A X-PLOR>ATOM 478 H41 CYT 15 -1.432 2.443 0.987 1.00 0.00 A X-PLOR>ATOM 479 H42 CYT 15 -1.384 2.318 -0.010 1.00 0.00 A X-PLOR>ATOM 480 C5 CYT 15 -2.356 4.094 -0.633 1.00 0.00 A X-PLOR>ATOM 481 H5 CYT 15 -2.304 3.554 0.736 1.00 0.00 A X-PLOR>ATOM 482 C2' CYT 15 -1.095 4.757 -3.724 1.00 0.00 A X-PLOR>ATOM 483 H2' CYT 15 -1.819 2.792 -2.896 1.00 0.00 A X-PLOR>ATOM 484 O2' CYT 15 -2.270 3.405 -5.060 1.00 0.00 A X-PLOR>ATOM 485 HO2' CYT 15 -1.498 3.942 -4.819 1.00 0.00 A X-PLOR>ATOM 486 C3' CYT 15 -1.871 4.406 -3.098 1.00 0.00 A X-PLOR>ATOM 487 H3' CYT 15 -1.459 4.404 -0.921 1.00 0.00 A X-PLOR>ATOM 488 O3' CYT 15 -2.300 4.571 -4.780 1.00 0.00 A X-PLOR>ATOM 489 P CYT 16 -0.354 6.049 -5.375 1.00 0.00 A X-PLOR>ATOM 490 O1P CYT 16 -1.341 5.875 -6.817 1.00 0.00 A X-PLOR>ATOM 491 O2P CYT 16 -2.042 4.503 -7.323 1.00 0.00 A X-PLOR>ATOM 492 O5' CYT 16 -1.606 2.461 -6.743 1.00 0.00 A X-PLOR>ATOM 493 C5' CYT 16 -0.880 3.584 -6.385 1.00 0.00 A X-PLOR>ATOM 494 H5' CYT 16 -0.466 4.752 -5.002 1.00 0.00 A X-PLOR>ATOM 495 H5'' CYT 16 -0.086 4.578 -5.590 1.00 0.00 A X-PLOR>ATOM 496 C4' CYT 16 1.410 3.852 -5.894 1.00 0.00 A X-PLOR>ATOM 497 H4' CYT 16 0.281 3.118 -5.348 1.00 0.00 A X-PLOR>ATOM 498 O4' CYT 16 -1.118 1.813 -5.398 1.00 0.00 A X-PLOR>ATOM 499 C1' CYT 16 -0.140 1.234 -6.189 1.00 0.00 A X-PLOR>ATOM 500 H1' CYT 16 -1.190 0.647 -5.088 1.00 0.00 A X-PLOR>ATOM 501 N1 CYT 16 -1.041 1.248 -4.587 1.00 0.00 A X-PLOR>ATOM 502 C6 CYT 16 -0.938 2.915 -2.661 1.00 0.00 A X-PLOR>ATOM 503 H6 CYT 16 -0.627 3.443 -3.532 1.00 0.00 A X-PLOR>ATOM 504 C2 CYT 16 -0.351 0.682 -4.540 1.00 0.00 A X-PLOR>ATOM 505 O2 CYT 16 -1.283 1.053 -2.287 1.00 0.00 A X-PLOR>ATOM 506 N3 CYT 16 -0.664 1.186 -2.819 1.00 0.00 A X-PLOR>ATOM 507 C4 CYT 16 -0.034 3.094 -1.484 1.00 0.00 A X-PLOR>ATOM 508 N4 CYT 16 -0.694 1.829 -0.855 1.00 0.00 A X-PLOR>ATOM 509 H41 CYT 16 0.044 2.376 -0.562 1.00 0.00 A X-PLOR>ATOM 510 H42 CYT 16 0.519 1.198 -1.404 1.00 0.00 A X-PLOR>ATOM 511 C5 CYT 16 -0.355 3.856 -2.876 1.00 0.00 A X-PLOR>ATOM 512 H5 CYT 16 -0.085 3.424 -1.107 1.00 0.00 A X-PLOR>ATOM 513 C2' CYT 16 -0.170 1.454 -5.085 1.00 0.00 A X-PLOR>ATOM 514 H2' CYT 16 0.420 2.428 -2.738 1.00 0.00 A X-PLOR>ATOM 515 O2' CYT 16 0.172 1.455 -5.970 1.00 0.00 A X-PLOR>ATOM 516 HO2' CYT 16 -0.498 0.118 -5.716 1.00 0.00 A X-PLOR>ATOM 517 C3' CYT 16 0.373 3.358 -5.745 1.00 0.00 A X-PLOR>ATOM 518 H3' CYT 16 0.539 2.940 -3.865 1.00 0.00 A X-PLOR>ATOM 519 O3' CYT 16 0.829 2.543 -6.154 1.00 0.00 A X-PLOR>ATOM 520 P CYT 17 0.752 2.661 -7.320 1.00 0.00 A X-PLOR>ATOM 521 O1P CYT 17 0.905 3.468 -8.007 1.00 0.00 A X-PLOR>ATOM 522 O2P CYT 17 0.186 2.654 -8.812 1.00 0.00 A X-PLOR>ATOM 523 O5' CYT 17 1.812 1.970 -6.805 1.00 0.00 A X-PLOR>ATOM 524 C5' CYT 17 1.174 0.281 -6.571 1.00 0.00 A X-PLOR>ATOM 525 H5' CYT 17 0.716 1.894 -6.059 1.00 0.00 A X-PLOR>ATOM 526 H5'' CYT 17 2.181 1.857 -6.584 1.00 0.00 A X-PLOR>ATOM 527 C4' CYT 17 0.828 0.358 -5.862 1.00 0.00 A X-PLOR>ATOM 528 H4' CYT 17 1.006 -0.872 -6.361 1.00 0.00 A X-PLOR>ATOM 529 O4' CYT 17 1.853 -1.877 -5.262 1.00 0.00 A X-PLOR>ATOM 530 C1' CYT 17 1.785 -0.217 -5.336 1.00 0.00 A X-PLOR>ATOM 531 H1' CYT 17 1.382 -0.186 -4.706 1.00 0.00 A X-PLOR>ATOM 532 N1 CYT 17 2.118 0.397 -4.504 1.00 0.00 A X-PLOR>ATOM 533 C6 CYT 17 0.944 1.561 -2.716 1.00 0.00 A X-PLOR>ATOM 534 H6 CYT 17 1.363 1.218 -3.667 1.00 0.00 A X-PLOR>ATOM 535 C2 CYT 17 2.060 1.352 -3.806 1.00 0.00 A X-PLOR>ATOM 536 O2 CYT 17 1.582 -1.124 -4.085 1.00 0.00 A X-PLOR>ATOM 537 N3 CYT 17 1.866 1.790 -1.504 1.00 0.00 A X-PLOR>ATOM 538 C4 CYT 17 1.825 2.702 -0.438 1.00 0.00 A X-PLOR>ATOM 539 N4 CYT 17 1.666 1.426 -0.512 1.00 0.00 A X-PLOR>ATOM 540 H41 CYT 17 1.823 1.342 -0.812 1.00 0.00 A X-PLOR>ATOM 541 H42 CYT 17 2.165 0.604 -0.490 1.00 0.00 A X-PLOR>ATOM 542 C5 CYT 17 1.982 2.073 -2.957 1.00 0.00 A X-PLOR>ATOM 543 H5 CYT 17 1.785 2.326 -1.817 1.00 0.00 A X-PLOR>ATOM 544 C2' CYT 17 2.137 -0.989 -5.084 1.00 0.00 A X-PLOR>ATOM 545 H2' CYT 17 2.302 0.166 -4.243 1.00 0.00 A X-PLOR>ATOM 546 O2' CYT 17 3.505 0.899 -6.008 1.00 0.00 A X-PLOR>ATOM 547 HO2' CYT 17 2.720 -1.027 -5.554 1.00 0.00 A X-PLOR>ATOM 548 C3' CYT 17 2.401 0.721 -5.832 1.00 0.00 A X-PLOR>ATOM 549 H3' CYT 17 2.741 1.092 -4.054 1.00 0.00 A X-PLOR>ATOM 550 O3' CYT 17 2.203 -0.086 -6.090 1.00 0.00 A X-PLOR>ATOM 551 P URI 18 2.483 -0.055 -7.220 1.00 0.00 A X-PLOR>ATOM 552 O1P URI 18 3.957 -0.452 -7.911 1.00 0.00 A X-PLOR>ATOM 553 O2P URI 18 3.654 1.543 -7.728 1.00 0.00 A X-PLOR>ATOM 554 O5' URI 18 3.655 -0.178 -7.081 1.00 0.00 A X-PLOR>ATOM 555 C5' URI 18 4.006 -1.529 -6.250 1.00 0.00 A X-PLOR>ATOM 556 H5' URI 18 3.533 -2.082 -4.821 1.00 0.00 A X-PLOR>ATOM 557 H5'' URI 18 4.045 -1.547 -5.918 1.00 0.00 A X-PLOR>ATOM 558 C4' URI 18 4.944 -1.669 -5.974 1.00 0.00 A X-PLOR>ATOM 559 H4' URI 18 5.308 -1.812 -5.811 1.00 0.00 A X-PLOR>ATOM 560 O4' URI 18 4.442 -1.370 -4.785 1.00 0.00 A X-PLOR>ATOM 561 C1' URI 18 4.366 -1.934 -4.357 1.00 0.00 A X-PLOR>ATOM 562 H1' URI 18 3.555 -2.533 -2.977 1.00 0.00 A X-PLOR>ATOM 563 N1 URI 18 4.170 -0.431 -3.924 1.00 0.00 A X-PLOR>ATOM 564 C6 URI 18 4.085 0.675 -4.759 1.00 0.00 A X-PLOR>ATOM 565 H6 URI 18 3.222 -0.667 -2.855 1.00 0.00 A X-PLOR>ATOM 566 C2 URI 18 4.789 -0.140 -3.219 1.00 0.00 A X-PLOR>ATOM 567 O2 URI 18 5.195 -1.721 -3.507 1.00 0.00 A X-PLOR>ATOM 568 N3 URI 18 3.985 0.040 -1.253 1.00 0.00 A X-PLOR>ATOM 569 H3 URI 18 3.662 0.407 -0.022 1.00 0.00 A X-PLOR>ATOM 570 C4 URI 18 4.908 1.979 -2.085 1.00 0.00 A X-PLOR>ATOM 571 O4 URI 18 5.316 0.604 -1.454 1.00 0.00 A X-PLOR>ATOM 572 C5 URI 18 4.017 1.944 -3.843 1.00 0.00 A X-PLOR>ATOM 573 H5 URI 18 3.075 1.490 -1.856 1.00 0.00 A X-PLOR>ATOM 574 C2' URI 18 5.058 -1.238 -4.218 1.00 0.00 A X-PLOR>ATOM 575 H2' URI 18 6.076 -0.359 -3.823 1.00 0.00 A X-PLOR>ATOM 576 O2' URI 18 5.397 -1.713 -4.934 1.00 0.00 A X-PLOR>ATOM 577 HO2' URI 18 6.055 -2.970 -4.147 1.00 0.00 A X-PLOR>ATOM 578 C3' URI 18 5.642 -1.247 -5.659 1.00 0.00 A X-PLOR>ATOM 579 H3' URI 18 5.093 1.178 -4.733 1.00 0.00 A X-PLOR>ATOM 580 O3' URI 18 5.001 -2.161 -4.939 1.00 0.00 A X-PLOR>ATOM 581 P GUA 19 5.794 -1.185 -6.953 1.00 0.00 A X-PLOR>ATOM 582 O1P GUA 19 6.272 -2.112 -6.758 1.00 0.00 A X-PLOR>ATOM 583 O2P GUA 19 5.516 -2.482 -7.438 1.00 0.00 A X-PLOR>ATOM 584 O5' GUA 19 6.893 -2.830 -5.957 1.00 0.00 A X-PLOR>ATOM 585 C5' GUA 19 6.332 -3.633 -5.145 1.00 0.00 A X-PLOR>ATOM 586 H5' GUA 19 6.404 -2.689 -4.396 1.00 0.00 A X-PLOR>ATOM 587 H5'' GUA 19 7.425 -2.724 -6.213 1.00 0.00 A X-PLOR>ATOM 588 C4' GUA 19 8.205 -2.394 -5.030 1.00 0.00 A X-PLOR>ATOM 589 H4' GUA 19 7.557 -3.858 -4.885 1.00 0.00 A X-PLOR>ATOM 590 O4' GUA 19 8.062 -2.146 -3.389 1.00 0.00 A X-PLOR>ATOM 591 C1' GUA 19 8.178 -2.330 -3.143 1.00 0.00 A X-PLOR>ATOM 592 H1' GUA 19 7.047 -3.708 -2.749 1.00 0.00 A X-PLOR>ATOM 593 N9 GUA 19 6.751 -0.681 -2.412 1.00 0.00 A X-PLOR>ATOM 594 C4 GUA 19 8.024 0.858 -3.431 1.00 0.00 A X-PLOR>ATOM 595 N3 GUA 19 8.326 0.294 -2.396 1.00 0.00 A X-PLOR>ATOM 596 C2 GUA 19 8.000 0.248 -1.423 1.00 0.00 A X-PLOR>ATOM 597 N2 GUA 19 8.148 -0.952 0.467 1.00 0.00 A X-PLOR>ATOM 598 H21 GUA 19 6.759 -1.292 0.553 1.00 0.00 A X-PLOR>ATOM 599 H22 GUA 19 6.850 -0.380 1.181 1.00 0.00 A X-PLOR>ATOM 600 N1 GUA 19 6.801 1.456 0.443 1.00 0.00 A X-PLOR>ATOM 601 H1 GUA 19 7.024 1.737 0.260 1.00 0.00 A X-PLOR>ATOM 602 C6 GUA 19 7.482 2.266 -1.627 1.00 0.00 A X-PLOR>ATOM 603 O6 GUA 19 6.391 2.659 0.430 1.00 0.00 A X-PLOR>ATOM 604 C5 GUA 19 7.841 0.479 -2.618 1.00 0.00 A X-PLOR>ATOM 605 N7 GUA 19 7.572 -0.077 -2.917 1.00 0.00 A X-PLOR>ATOM 606 C8 GUA 19 7.082 1.479 -4.005 1.00 0.00 A X-PLOR>ATOM 607 H8 GUA 19 6.725 -0.186 -2.716 1.00 0.00 A X-PLOR>ATOM 608 C2' GUA 19 8.551 -2.637 -2.958 1.00 0.00 A X-PLOR>ATOM 609 H2' GUA 19 8.298 -0.931 -2.845 1.00 0.00 A X-PLOR>ATOM 610 O2' GUA 19 8.633 -3.266 -2.138 1.00 0.00 A X-PLOR>ATOM 611 HO2' GUA 19 9.093 -3.185 -2.579 1.00 0.00 A X-PLOR>ATOM 612 C3' GUA 19 8.755 -2.219 -4.705 1.00 0.00 A X-PLOR>ATOM 613 H3' GUA 19 7.296 -0.823 -4.341 1.00 0.00 A X-PLOR>ATOM 614 O3' GUA 19 8.488 -1.681 -3.798 1.00 0.00 A X-PLOR>ATOM 615 P CYT 20 10.067 -1.734 -5.318 1.00 0.00 A X-PLOR>ATOM 616 O1P CYT 20 10.209 -3.766 -5.231 1.00 0.00 A X-PLOR>ATOM 617 O2P CYT 20 9.224 -1.011 -6.214 1.00 0.00 A X-PLOR>ATOM 618 O5' CYT 20 9.676 -3.710 -4.106 1.00 0.00 A X-PLOR>ATOM 619 C5' CYT 20 10.820 -3.270 -3.095 1.00 0.00 A X-PLOR>ATOM 620 H5' CYT 20 9.452 -2.530 -3.595 1.00 0.00 A X-PLOR>ATOM 621 H5'' CYT 20 11.290 -2.120 -3.830 1.00 0.00 A X-PLOR>ATOM 622 C4' CYT 20 11.024 -2.803 -2.755 1.00 0.00 A X-PLOR>ATOM 623 H4' CYT 20 10.634 -3.616 -2.457 1.00 0.00 A X-PLOR>ATOM 624 O4' CYT 20 10.073 -0.306 -1.750 1.00 0.00 A X-PLOR>ATOM 625 C1' CYT 20 10.569 -2.598 -1.689 1.00 0.00 A X-PLOR>ATOM 626 H1' CYT 20 9.713 -1.762 -1.198 1.00 0.00 A X-PLOR>ATOM 627 N1 CYT 20 10.924 -0.650 -1.564 1.00 0.00 A X-PLOR>ATOM 628 C6 CYT 20 9.887 -0.377 -2.530 1.00 0.00 A X-PLOR>ATOM 629 H6 CYT 20 8.960 -1.701 -2.426 1.00 0.00 A X-PLOR>ATOM 630 C2 CYT 20 9.706 -1.712 -0.032 1.00 0.00 A X-PLOR>ATOM 631 O2 CYT 20 9.980 -0.851 -0.395 1.00 0.00 A X-PLOR>ATOM 632 N3 CYT 20 8.949 2.015 -0.694 1.00 0.00 A X-PLOR>ATOM 633 C4 CYT 20 8.508 2.977 -1.841 1.00 0.00 A X-PLOR>ATOM 634 N4 CYT 20 8.846 2.336 -0.920 1.00 0.00 A X-PLOR>ATOM 635 H41 CYT 20 9.014 1.656 -1.590 1.00 0.00 A X-PLOR>ATOM 636 H42 CYT 20 6.984 2.880 0.586 1.00 0.00 A X-PLOR>ATOM 637 C5 CYT 20 9.724 0.101 -2.503 1.00 0.00 A X-PLOR>ATOM 638 H5 CYT 20 7.931 1.934 -1.725 1.00 0.00 A X-PLOR>ATOM 639 C2' CYT 20 10.935 -1.818 -1.460 1.00 0.00 A X-PLOR>ATOM 640 H2' CYT 20 11.338 0.029 -1.505 1.00 0.00 A X-PLOR>ATOM 641 O2' CYT 20 11.378 -1.539 -2.490 1.00 0.00 A X-PLOR>ATOM 642 HO2' CYT 20 10.327 -2.891 -0.945 1.00 0.00 A X-PLOR>ATOM 643 C3' CYT 20 11.074 -1.630 -3.144 1.00 0.00 A X-PLOR>ATOM 644 H3' CYT 20 10.853 -1.596 -1.970 1.00 0.00 A X-PLOR>ATOM 645 O3' CYT 20 11.817 -2.810 -2.317 1.00 0.00 A X-PLOR>ATOM 646 P CYT 21 12.221 -3.703 -2.775 1.00 0.00 A X-PLOR>ATOM 647 O1P CYT 21 13.937 -2.073 -3.807 1.00 0.00 A X-PLOR>ATOM 648 O2P CYT 21 13.149 -2.134 -4.768 1.00 0.00 A X-PLOR>ATOM 649 O5' CYT 21 12.889 0.403 -2.703 1.00 0.00 A X-PLOR>ATOM 650 C5' CYT 21 13.682 -2.134 -1.911 1.00 0.00 A X-PLOR>ATOM 651 H5' CYT 21 11.609 -3.114 -1.733 1.00 0.00 A X-PLOR>ATOM 652 H5'' CYT 21 12.921 -2.802 -0.560 1.00 0.00 A X-PLOR>ATOM 653 C4' CYT 21 13.390 -2.279 -0.135 1.00 0.00 A X-PLOR>ATOM 654 H4' CYT 21 13.228 -1.056 -0.481 1.00 0.00 A X-PLOR>ATOM 655 O4' CYT 21 12.873 -0.153 0.035 1.00 0.00 A X-PLOR>ATOM 656 C1' CYT 21 13.328 0.105 -0.946 1.00 0.00 A X-PLOR>ATOM 657 H1' CYT 21 12.073 -0.779 1.360 1.00 0.00 A X-PLOR>ATOM 658 N1 CYT 21 11.915 1.367 -0.171 1.00 0.00 A X-PLOR>ATOM 659 C6 CYT 21 11.663 0.708 -0.802 1.00 0.00 A X-PLOR>ATOM 660 H6 CYT 21 12.003 -2.101 -0.502 1.00 0.00 A X-PLOR>ATOM 661 C2 CYT 21 13.254 1.328 -1.138 1.00 0.00 A X-PLOR>ATOM 662 O2 CYT 21 11.216 0.453 2.084 1.00 0.00 A X-PLOR>ATOM 663 N3 CYT 21 11.548 3.437 -0.690 1.00 0.00 A X-PLOR>ATOM 664 C4 CYT 21 11.448 1.994 -1.098 1.00 0.00 A X-PLOR>ATOM 665 N4 CYT 21 10.196 2.900 -0.437 1.00 0.00 A X-PLOR>ATOM 666 H41 CYT 21 10.853 1.880 -0.934 1.00 0.00 A X-PLOR>ATOM 667 H42 CYT 21 10.221 3.089 -0.409 1.00 0.00 A X-PLOR>ATOM 668 C5 CYT 21 11.875 0.680 -1.737 1.00 0.00 A X-PLOR>ATOM 669 H5 CYT 21 9.899 2.301 -1.604 1.00 0.00 A X-PLOR>ATOM 670 C2' CYT 21 12.312 -2.650 2.329 1.00 0.00 A X-PLOR>ATOM 671 H2' CYT 21 12.368 -0.577 0.473 1.00 0.00 A X-PLOR>ATOM 672 O2' CYT 21 13.357 -1.033 0.409 1.00 0.00 A X-PLOR>ATOM 673 HO2' CYT 21 12.949 2.337 0.498 1.00 0.00 A X-PLOR>ATOM 674 H3' CYT 21 12.822 0.013 -1.854 1.00 0.00 A X-PLOR>ATOM 675 C3' CYT 21 13.547 1.347 -0.576 1.00 0.00 A X-PLOR>ATOM 676 O3' CYT 21 12.937 2.896 -2.514 1.00 0.00 A X-PLOR>ATOM 677 H3T CYT 21 14.982 -1.601 -1.310 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 =5296.403 grad(E)=185.048 E(BOND)=1418.603 E(ANGL)=2364.608 | | E(DIHE)=0.000 E(IMPR)=676.027 E(VDW )=69.583 E(CDIH)=121.116 | | E(NOE )=616.267 E(PLAN)=30.200 | ------------------------------------------------------------------------------- X-PLOR>evaluate ($e_minus=$ener) EVALUATE: symbol $E_MINUS set to 5296.40 (real) X-PLOR>coordinates copy end COOR: selected main coordinates copied to comp X-PLOR>vector do (x=store7) (all) SELRPN: 677 atoms have been selected out of 677 X-PLOR>vector do (y=store8) (all) SELRPN: 677 atoms have been selected out of 677 X-PLOR>vector do (z=store9) (all) SELRPN: 677 atoms have been selected out of 677 X-PLOR>energy end NBONDS: found 19731 intra-atom interactions --------------- cycle= 2 -------------------------------------------------- | Etotal =24118.305 grad(E)=198.243 E(BOND)=2300.386 E(ANGL)=7996.102 | | E(DIHE)=0.000 E(IMPR)=1442.272 E(VDW )=235.945 E(CDIH)=1201.031 | | E(NOE )=10527.749 E(PLAN)=414.820 | ------------------------------------------------------------------------------- X-PLOR>evaluate ($e_plus=$ener) EVALUATE: symbol $E_PLUS set to 24118.3 (real) X-PLOR>if ($e_plus > $e_minus) then NEXTCD: condition evaluated as true X-PLOR> evaluate ($hand=-1) EVALUATE: symbol $HAND set to -1.00000 (real) X-PLOR> coordinates swap end COOR: selected coordinates swaped (main<->comp) X-PLOR>else X-PLOR> evaluate ($hand=1) X-PLOR> vector do (vx=store4) (all) X-PLOR> vector do (vy=store5) (all) X-PLOR> vector do (vz=store6) (all) X-PLOR>end if X-PLOR> X-PLOR>! Increase VDW interaction and cool. X-PLOR> X-PLOR>restraints dihedral scale=800 end X-PLOR> X-PLOR>evaluate ($bath=$init_t) EVALUATE: symbol $BATH set to 3000.00 (real) X-PLOR>evaluate ($ncycle=($init_t-$final_t)/$tempstep) EVALUATE: symbol $NCYCLE set to 54.0000 (real) X-PLOR>evaluate ($nstep=int($cool_steps/$ncycle)) EVALUATE: symbol $NSTEP set to 138.000 (real) X-PLOR> X-PLOR>evaluate ($ini_rad=0.9) EVALUATE: symbol $INI_RAD set to 0.900000 (real) X-PLOR>evaluate ($fin_rad=0.75) EVALUATE: symbol $FIN_RAD set to 0.750000 (real) X-PLOR>evaluate ($radius=$ini_rad) EVALUATE: symbol $RADIUS set to 0.900000 (real) X-PLOR>evaluate ($radfact=($fin_rad/$ini_rad)^(1/$ncycle)) EVALUATE: symbol $RADFACT set to 0.996629 (real) X-PLOR>evaluate ($ini_con=0.003) EVALUATE: symbol $INI_CON set to 0.300000E-02 (real) X-PLOR>evaluate ($fin_con=4.0) EVALUATE: symbol $FIN_CON set to 4.00000 (real) X-PLOR>evaluate ($k_vdw=$ini_con) EVALUATE: symbol $K_VDW set to 0.300000E-02 (real) X-PLOR>evaluate ($k_vdwfact=($fin_con/$ini_con)^(1/$ncycle)) EVALUATE: symbol $K_VDWFACT set to 1.14253 (real) X-PLOR> X-PLOR>evaluate ($i_cool=0) EVALUATE: symbol $I_COOL set to 0.000000E+00 (real) X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 1.00000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2950.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.896966 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.342760E-02 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 -0.00002 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 -0.00002 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 10302 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=16311.137 E(kin)=6283.356 temperature=3113.667 | | Etotal =10027.781 grad(E)=252.293 E(BOND)=1418.603 E(ANGL)=2364.608 | | E(DIHE)=0.000 E(IMPR)=676.027 E(VDW )=77.431 E(CDIH)=4844.646 | | E(NOE )=616.267 E(PLAN)=30.200 | ------------------------------------------------------------------------------- NBONDS: found 10245 intra-atom interactions NBONDS: found 10263 intra-atom interactions NBONDS: found 10272 intra-atom interactions NBONDS: found 10316 intra-atom interactions NBONDS: found 10319 intra-atom interactions NBONDS: found 10314 intra-atom interactions NBONDS: found 10368 intra-atom interactions NBONDS: found 10456 intra-atom interactions NBONDS: found 10493 intra-atom interactions NBONDS: found 10507 intra-atom interactions NBONDS: found 10493 intra-atom interactions NBONDS: found 10468 intra-atom interactions NBONDS: found 10507 intra-atom interactions NBONDS: found 10537 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=12205.505 E(kin)=6274.833 temperature=3109.443 | | Etotal =5930.672 grad(E)=189.389 E(BOND)=1727.448 E(ANGL)=2864.601 | | E(DIHE)=0.000 E(IMPR)=590.058 E(VDW )=86.275 E(CDIH)=121.605 | | E(NOE )=514.471 E(PLAN)=26.214 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 -0.00002 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.05405 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 2.00000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2900.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.893943 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.391615E-02 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 -0.00002 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 -0.00002 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 10515 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=12215.300 E(kin)=6274.833 temperature=3109.443 | | Etotal =5940.467 grad(E)=189.388 E(BOND)=1727.448 E(ANGL)=2864.601 | | E(DIHE)=0.000 E(IMPR)=590.058 E(VDW )=96.069 E(CDIH)=121.605 | | E(NOE )=514.471 E(PLAN)=26.214 | ------------------------------------------------------------------------------- NBONDS: found 10555 intra-atom interactions NBONDS: found 10602 intra-atom interactions NBONDS: found 10655 intra-atom interactions NBONDS: found 10622 intra-atom interactions NBONDS: found 10604 intra-atom interactions NBONDS: found 10574 intra-atom interactions NBONDS: found 10518 intra-atom interactions NBONDS: found 10460 intra-atom interactions NBONDS: found 10451 intra-atom interactions NBONDS: found 10491 intra-atom interactions NBONDS: found 10392 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=11269.597 E(kin)=5796.805 temperature=2872.560 | | Etotal =5472.793 grad(E)=190.654 E(BOND)=1738.483 E(ANGL)=2311.817 | | E(DIHE)=0.000 E(IMPR)=573.679 E(VDW )=90.153 E(CDIH)=51.407 | | E(NOE )=679.782 E(PLAN)=27.472 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 -0.00002 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.990538 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 3.00000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2850.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.890930 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.447434E-02 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 -0.00002 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 -0.00002 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 10332 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=11279.822 E(kin)=5796.805 temperature=2872.560 | | Etotal =5483.017 grad(E)=190.655 E(BOND)=1738.483 E(ANGL)=2311.817 | | E(DIHE)=0.000 E(IMPR)=573.679 E(VDW )=100.377 E(CDIH)=51.407 | | E(NOE )=679.782 E(PLAN)=27.472 | ------------------------------------------------------------------------------- NBONDS: found 10229 intra-atom interactions NBONDS: found 10208 intra-atom interactions NBONDS: found 10194 intra-atom interactions NBONDS: found 10186 intra-atom interactions NBONDS: found 10160 intra-atom interactions NBONDS: found 10146 intra-atom interactions NBONDS: found 10069 intra-atom interactions NBONDS: found 10023 intra-atom interactions NBONDS: found 9991 intra-atom interactions NBONDS: found 9981 intra-atom interactions NBONDS: found 9954 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=11101.528 E(kin)=5819.962 temperature=2884.036 | | Etotal =5281.566 grad(E)=184.632 E(BOND)=1599.926 E(ANGL)=2381.554 | | E(DIHE)=0.000 E(IMPR)=663.032 E(VDW )=79.725 E(CDIH)=103.612 | | E(NOE )=412.321 E(PLAN)=41.396 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 -0.00002 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01194 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 4.00000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2800.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.887927 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.511209E-02 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 -0.00002 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 -0.00002 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 9941 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=11110.459 E(kin)=5819.962 temperature=2884.036 | | Etotal =5290.497 grad(E)=184.633 E(BOND)=1599.926 E(ANGL)=2381.554 | | E(DIHE)=0.000 E(IMPR)=663.032 E(VDW )=88.655 E(CDIH)=103.612 | | E(NOE )=412.321 E(PLAN)=41.396 | ------------------------------------------------------------------------------- NBONDS: found 9954 intra-atom interactions NBONDS: found 9947 intra-atom interactions NBONDS: found 9909 intra-atom interactions NBONDS: found 9869 intra-atom interactions NBONDS: found 9866 intra-atom interactions NBONDS: found 9859 intra-atom interactions NBONDS: found 9882 intra-atom interactions NBONDS: found 9838 intra-atom interactions NBONDS: found 9836 intra-atom interactions NBONDS: found 9809 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=11159.489 E(kin)=5383.476 temperature=2667.738 | | Etotal =5776.013 grad(E)=189.247 E(BOND)=1635.706 E(ANGL)=2532.471 | | E(DIHE)=0.000 E(IMPR)=667.646 E(VDW )=87.151 E(CDIH)=114.218 | | E(NOE )=695.813 E(PLAN)=43.008 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 -0.00002 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.952764 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 5.00000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2750.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.884934 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.584073E-02 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 -0.00002 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 -0.00002 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 9778 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=11169.272 E(kin)=5383.476 temperature=2667.738 | | Etotal =5785.796 grad(E)=189.247 E(BOND)=1635.706 E(ANGL)=2532.471 | | E(DIHE)=0.000 E(IMPR)=667.646 E(VDW )=96.934 E(CDIH)=114.218 | | E(NOE )=695.813 E(PLAN)=43.008 | ------------------------------------------------------------------------------- NBONDS: found 9734 intra-atom interactions NBONDS: found 9738 intra-atom interactions NBONDS: found 9817 intra-atom interactions NBONDS: found 9898 intra-atom interactions NBONDS: found 9957 intra-atom interactions NBONDS: found 9924 intra-atom interactions NBONDS: found 9948 intra-atom interactions NBONDS: found 9985 intra-atom interactions NBONDS: found 10007 intra-atom interactions NBONDS: found 9997 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=11052.516 E(kin)=5491.226 temperature=2721.133 | | Etotal =5561.290 grad(E)=185.320 E(BOND)=1704.829 E(ANGL)=2380.916 | | E(DIHE)=0.000 E(IMPR)=617.126 E(VDW )=106.092 E(CDIH)=72.697 | | E(NOE )=627.027 E(PLAN)=52.602 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 -0.00002 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.989503 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 6.00000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2700.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.881951 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.667324E-02 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 -0.00002 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 -0.00002 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 10025 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=11064.490 E(kin)=5491.226 temperature=2721.133 | | Etotal =5573.264 grad(E)=185.321 E(BOND)=1704.829 E(ANGL)=2380.916 | | E(DIHE)=0.000 E(IMPR)=617.126 E(VDW )=118.067 E(CDIH)=72.697 | | E(NOE )=627.027 E(PLAN)=52.602 | ------------------------------------------------------------------------------- NBONDS: found 10039 intra-atom interactions NBONDS: found 10115 intra-atom interactions NBONDS: found 10190 intra-atom interactions NBONDS: found 10225 intra-atom interactions NBONDS: found 10187 intra-atom interactions NBONDS: found 10184 intra-atom interactions NBONDS: found 10209 intra-atom interactions NBONDS: found 10147 intra-atom interactions NBONDS: found 10198 intra-atom interactions NBONDS: found 10190 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=10832.731 E(kin)=5570.761 temperature=2760.546 | | Etotal =5261.970 grad(E)=179.676 E(BOND)=1562.736 E(ANGL)=2173.261 | | E(DIHE)=0.000 E(IMPR)=674.181 E(VDW )=129.163 E(CDIH)=30.442 | | E(NOE )=650.988 E(PLAN)=41.200 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 -0.00002 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.02242 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 7.00000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2650.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.878979 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.762440E-02 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 -0.00002 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 -0.00002 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 10144 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=10847.334 E(kin)=5570.761 temperature=2760.546 | | Etotal =5276.572 grad(E)=179.676 E(BOND)=1562.736 E(ANGL)=2173.261 | | E(DIHE)=0.000 E(IMPR)=674.181 E(VDW )=143.765 E(CDIH)=30.442 | | E(NOE )=650.988 E(PLAN)=41.200 | ------------------------------------------------------------------------------- NBONDS: found 10103 intra-atom interactions NBONDS: found 10141 intra-atom interactions NBONDS: found 10168 intra-atom interactions NBONDS: found 10167 intra-atom interactions NBONDS: found 10121 intra-atom interactions NBONDS: found 10100 intra-atom interactions NBONDS: found 10141 intra-atom interactions NBONDS: found 10131 intra-atom interactions NBONDS: found 10124 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=10629.182 E(kin)=5303.829 temperature=2628.270 | | Etotal =5325.353 grad(E)=178.747 E(BOND)=1587.594 E(ANGL)=2220.870 | | E(DIHE)=0.000 E(IMPR)=645.345 E(VDW )=142.283 E(CDIH)=47.949 | | E(NOE )=629.351 E(PLAN)=51.960 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 -0.00002 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.991800 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 8.00000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2600.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.876016 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.871114E-02 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 -0.00002 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 -0.00002 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 10153 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=10645.279 E(kin)=5303.829 temperature=2628.270 | | Etotal =5341.450 grad(E)=178.748 E(BOND)=1587.594 E(ANGL)=2220.870 | | E(DIHE)=0.000 E(IMPR)=645.345 E(VDW )=158.380 E(CDIH)=47.949 | | E(NOE )=629.351 E(PLAN)=51.960 | ------------------------------------------------------------------------------- NBONDS: found 10152 intra-atom interactions NBONDS: found 10117 intra-atom interactions NBONDS: found 10063 intra-atom interactions NBONDS: found 10032 intra-atom interactions NBONDS: found 10021 intra-atom interactions NBONDS: found 9997 intra-atom interactions NBONDS: found 10028 intra-atom interactions NBONDS: found 9998 intra-atom interactions NBONDS: found 9975 intra-atom interactions NBONDS: found 9962 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=10435.097 E(kin)=5425.590 temperature=2688.607 | | Etotal =5009.507 grad(E)=176.485 E(BOND)=1483.003 E(ANGL)=2136.458 | | E(DIHE)=0.000 E(IMPR)=719.746 E(VDW )=142.758 E(CDIH)=29.934 | | E(NOE )=453.841 E(PLAN)=43.767 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 -0.00002 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.03408 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 9.00000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2550.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.873063 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.995278E-02 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 -0.00002 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 -0.00002 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 9971 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=10451.153 E(kin)=5425.590 temperature=2688.607 | | Etotal =5025.563 grad(E)=176.486 E(BOND)=1483.003 E(ANGL)=2136.458 | | E(DIHE)=0.000 E(IMPR)=719.746 E(VDW )=158.815 E(CDIH)=29.934 | | E(NOE )=453.841 E(PLAN)=43.767 | ------------------------------------------------------------------------------- NBONDS: found 9996 intra-atom interactions NBONDS: found 9959 intra-atom interactions NBONDS: found 9966 intra-atom interactions NBONDS: found 9964 intra-atom interactions NBONDS: found 9956 intra-atom interactions NBONDS: found 9941 intra-atom interactions NBONDS: found 9930 intra-atom interactions NBONDS: found 9839 intra-atom interactions NBONDS: found 9758 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=10250.885 E(kin)=5216.564 temperature=2585.026 | | Etotal =5034.321 grad(E)=173.748 E(BOND)=1470.674 E(ANGL)=2115.546 | | E(DIHE)=0.000 E(IMPR)=650.290 E(VDW )=129.417 E(CDIH)=47.886 | | E(NOE )=590.601 E(PLAN)=29.905 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 -0.00002 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01374 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 10.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2500.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.870120 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.113714E-01 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 -0.00002 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 -0.00002 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 9720 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=10265.219 E(kin)=5216.564 temperature=2585.026 | | Etotal =5048.655 grad(E)=173.749 E(BOND)=1470.674 E(ANGL)=2115.546 | | E(DIHE)=0.000 E(IMPR)=650.290 E(VDW )=143.751 E(CDIH)=47.886 | | E(NOE )=590.601 E(PLAN)=29.905 | ------------------------------------------------------------------------------- NBONDS: found 9660 intra-atom interactions NBONDS: found 9611 intra-atom interactions NBONDS: found 9614 intra-atom interactions NBONDS: found 9604 intra-atom interactions NBONDS: found 9623 intra-atom interactions NBONDS: found 9614 intra-atom interactions NBONDS: found 9615 intra-atom interactions NBONDS: found 9592 intra-atom interactions NBONDS: found 9615 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=9960.333 E(kin)=5032.876 temperature=2494.002 | | Etotal =4927.456 grad(E)=179.659 E(BOND)=1512.620 E(ANGL)=1989.876 | | E(DIHE)=0.000 E(IMPR)=595.459 E(VDW )=120.466 E(CDIH)=22.580 | | E(NOE )=650.835 E(PLAN)=35.619 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 -0.00002 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.997601 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 11.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2450.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.867187 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.129922E-01 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 -0.00002 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 -0.00002 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 9616 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=9973.583 E(kin)=5032.876 temperature=2494.002 | | Etotal =4940.707 grad(E)=179.660 E(BOND)=1512.620 E(ANGL)=1989.876 | | E(DIHE)=0.000 E(IMPR)=595.459 E(VDW )=133.717 E(CDIH)=22.580 | | E(NOE )=650.835 E(PLAN)=35.619 | ------------------------------------------------------------------------------- NBONDS: found 9641 intra-atom interactions NBONDS: found 9629 intra-atom interactions NBONDS: found 9566 intra-atom interactions NBONDS: found 9561 intra-atom interactions NBONDS: found 9584 intra-atom interactions NBONDS: found 9631 intra-atom interactions NBONDS: found 9585 intra-atom interactions NBONDS: found 9457 intra-atom interactions NBONDS: found 9396 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=9967.133 E(kin)=4850.527 temperature=2403.640 | | Etotal =5116.606 grad(E)=175.340 E(BOND)=1644.034 E(ANGL)=2147.428 | | E(DIHE)=0.000 E(IMPR)=567.474 E(VDW )=127.865 E(CDIH)=26.436 | | E(NOE )=568.465 E(PLAN)=34.904 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 -0.00002 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.981078 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 12.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2400.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.864265 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.148440E-01 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 -0.00002 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 -0.00002 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 9388 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=9981.142 E(kin)=4850.527 temperature=2403.640 | | Etotal =5130.615 grad(E)=175.341 E(BOND)=1644.034 E(ANGL)=2147.428 | | E(DIHE)=0.000 E(IMPR)=567.474 E(VDW )=141.874 E(CDIH)=26.436 | | E(NOE )=568.465 E(PLAN)=34.904 | ------------------------------------------------------------------------------- NBONDS: found 9325 intra-atom interactions NBONDS: found 9357 intra-atom interactions NBONDS: found 9340 intra-atom interactions NBONDS: found 9356 intra-atom interactions NBONDS: found 9369 intra-atom interactions NBONDS: found 9381 intra-atom interactions NBONDS: found 9400 intra-atom interactions NBONDS: found 9407 intra-atom interactions NBONDS: found 9407 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=9743.695 E(kin)=5001.362 temperature=2478.385 | | Etotal =4742.333 grad(E)=171.081 E(BOND)=1434.531 E(ANGL)=2023.386 | | E(DIHE)=0.000 E(IMPR)=515.881 E(VDW )=140.728 E(CDIH)=91.927 | | E(NOE )=492.528 E(PLAN)=43.352 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 -0.00002 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.03266 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 13.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2350.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.861351 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.169598E-01 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 -0.00002 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 -0.00002 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 9419 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=9759.118 E(kin)=5001.362 temperature=2478.385 | | Etotal =4757.756 grad(E)=171.083 E(BOND)=1434.531 E(ANGL)=2023.386 | | E(DIHE)=0.000 E(IMPR)=515.881 E(VDW )=156.152 E(CDIH)=91.927 | | E(NOE )=492.528 E(PLAN)=43.352 | ------------------------------------------------------------------------------- NBONDS: found 9399 intra-atom interactions NBONDS: found 9369 intra-atom interactions NBONDS: found 9307 intra-atom interactions NBONDS: found 9287 intra-atom interactions NBONDS: found 9282 intra-atom interactions NBONDS: found 9286 intra-atom interactions NBONDS: found 9220 intra-atom interactions NBONDS: found 9188 intra-atom interactions NBONDS: found 9124 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=9437.847 E(kin)=4753.053 temperature=2355.337 | | Etotal =4684.794 grad(E)=166.140 E(BOND)=1492.063 E(ANGL)=1885.409 | | E(DIHE)=0.000 E(IMPR)=534.399 E(VDW )=143.681 E(CDIH)=36.128 | | E(NOE )=561.677 E(PLAN)=31.436 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 -0.00002 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00227 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 14.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2300.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.858448 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.193772E-01 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 -0.00002 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 -0.00002 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 9115 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=9453.695 E(kin)=4753.053 temperature=2355.337 | | Etotal =4700.642 grad(E)=166.141 E(BOND)=1492.063 E(ANGL)=1885.409 | | E(DIHE)=0.000 E(IMPR)=534.399 E(VDW )=159.529 E(CDIH)=36.128 | | E(NOE )=561.677 E(PLAN)=31.436 | ------------------------------------------------------------------------------- NBONDS: found 9064 intra-atom interactions NBONDS: found 9042 intra-atom interactions NBONDS: found 8980 intra-atom interactions NBONDS: found 8880 intra-atom interactions NBONDS: found 8879 intra-atom interactions NBONDS: found 8779 intra-atom interactions NBONDS: found 8719 intra-atom interactions NBONDS: found 8709 intra-atom interactions NBONDS: found 8668 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=9242.519 E(kin)=4635.616 temperature=2297.143 | | Etotal =4606.903 grad(E)=166.145 E(BOND)=1427.780 E(ANGL)=1946.221 | | E(DIHE)=0.000 E(IMPR)=579.376 E(VDW )=141.747 E(CDIH)=30.711 | | E(NOE )=453.331 E(PLAN)=27.737 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 -0.00002 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.998758 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 15.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2250.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.855555 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.221391E-01 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 -0.00002 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 -0.00002 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 8668 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=9258.122 E(kin)=4635.616 temperature=2297.143 | | Etotal =4622.506 grad(E)=166.146 E(BOND)=1427.780 E(ANGL)=1946.221 | | E(DIHE)=0.000 E(IMPR)=579.376 E(VDW )=157.349 E(CDIH)=30.711 | | E(NOE )=453.331 E(PLAN)=27.737 | ------------------------------------------------------------------------------- NBONDS: found 8636 intra-atom interactions NBONDS: found 8638 intra-atom interactions NBONDS: found 8671 intra-atom interactions NBONDS: found 8670 intra-atom interactions NBONDS: found 8680 intra-atom interactions NBONDS: found 8673 intra-atom interactions NBONDS: found 8588 intra-atom interactions NBONDS: found 8515 intra-atom interactions NBONDS: found 8475 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=8969.303 E(kin)=4644.157 temperature=2301.375 | | Etotal =4325.145 grad(E)=159.461 E(BOND)=1399.052 E(ANGL)=1795.107 | | E(DIHE)=0.000 E(IMPR)=493.650 E(VDW )=119.833 E(CDIH)=23.153 | | E(NOE )=467.708 E(PLAN)=26.643 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 -0.00002 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.02283 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 16.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2200.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.852671 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.252947E-01 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 -0.00002 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 -0.00002 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 8475 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=8982.200 E(kin)=4644.157 temperature=2301.375 | | Etotal =4338.043 grad(E)=159.462 E(BOND)=1399.052 E(ANGL)=1795.107 | | E(DIHE)=0.000 E(IMPR)=493.650 E(VDW )=132.730 E(CDIH)=23.153 | | E(NOE )=467.708 E(PLAN)=26.643 | ------------------------------------------------------------------------------- NBONDS: found 8437 intra-atom interactions NBONDS: found 8365 intra-atom interactions NBONDS: found 8333 intra-atom interactions NBONDS: found 8299 intra-atom interactions NBONDS: found 8224 intra-atom interactions NBONDS: found 8192 intra-atom interactions NBONDS: found 8085 intra-atom interactions NBONDS: found 8035 intra-atom interactions NBONDS: found 7977 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=8726.940 E(kin)=4541.551 temperature=2250.529 | | Etotal =4185.389 grad(E)=158.151 E(BOND)=1335.862 E(ANGL)=1891.971 | | E(DIHE)=0.000 E(IMPR)=444.477 E(VDW )=100.464 E(CDIH)=48.978 | | E(NOE )=343.655 E(PLAN)=19.983 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 -0.00002 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.02297 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 17.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2150.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.849797 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.289000E-01 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 -0.00002 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 -0.00002 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7988 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=8737.543 E(kin)=4541.551 temperature=2250.529 | | Etotal =4195.992 grad(E)=158.154 E(BOND)=1335.862 E(ANGL)=1891.971 | | E(DIHE)=0.000 E(IMPR)=444.477 E(VDW )=111.067 E(CDIH)=48.978 | | E(NOE )=343.655 E(PLAN)=19.983 | ------------------------------------------------------------------------------- NBONDS: found 7975 intra-atom interactions NBONDS: found 8034 intra-atom interactions NBONDS: found 7955 intra-atom interactions NBONDS: found 7910 intra-atom interactions NBONDS: found 7953 intra-atom interactions NBONDS: found 7948 intra-atom interactions NBONDS: found 7939 intra-atom interactions NBONDS: found 7921 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=8649.334 E(kin)=4480.613 temperature=2220.332 | | Etotal =4168.721 grad(E)=157.687 E(BOND)=1361.195 E(ANGL)=1854.001 | | E(DIHE)=0.000 E(IMPR)=409.224 E(VDW )=76.439 E(CDIH)=30.095 | | E(NOE )=412.237 E(PLAN)=25.530 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 -0.00002 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.03271 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 18.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2100.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.846932 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.330193E-01 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 -0.00002 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 -0.00002 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7959 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=8656.974 E(kin)=4480.613 temperature=2220.332 | | Etotal =4176.361 grad(E)=157.688 E(BOND)=1361.195 E(ANGL)=1854.001 | | E(DIHE)=0.000 E(IMPR)=409.224 E(VDW )=84.079 E(CDIH)=30.095 | | E(NOE )=412.237 E(PLAN)=25.530 | ------------------------------------------------------------------------------- NBONDS: found 7967 intra-atom interactions NBONDS: found 7969 intra-atom interactions NBONDS: found 7963 intra-atom interactions NBONDS: found 7930 intra-atom interactions NBONDS: found 7873 intra-atom interactions NBONDS: found 7866 intra-atom interactions NBONDS: found 7865 intra-atom interactions NBONDS: found 7844 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=8308.700 E(kin)=4373.230 temperature=2167.119 | | Etotal =3935.470 grad(E)=152.842 E(BOND)=1222.407 E(ANGL)=1735.507 | | E(DIHE)=0.000 E(IMPR)=433.860 E(VDW )=87.828 E(CDIH)=38.620 | | E(NOE )=376.958 E(PLAN)=40.290 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 -0.00002 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.03196 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 19.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2050.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.844078 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.377257E-01 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 -0.00002 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 -0.00002 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7837 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=8317.673 E(kin)=4373.230 temperature=2167.119 | | Etotal =3944.443 grad(E)=152.845 E(BOND)=1222.407 E(ANGL)=1735.507 | | E(DIHE)=0.000 E(IMPR)=433.860 E(VDW )=96.801 E(CDIH)=38.620 | | E(NOE )=376.958 E(PLAN)=40.290 | ------------------------------------------------------------------------------- NBONDS: found 7820 intra-atom interactions NBONDS: found 7795 intra-atom interactions NBONDS: found 7802 intra-atom interactions NBONDS: found 7788 intra-atom interactions NBONDS: found 7823 intra-atom interactions NBONDS: found 7801 intra-atom interactions NBONDS: found 7816 intra-atom interactions NBONDS: found 7810 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=8305.183 E(kin)=4072.452 temperature=2018.071 | | Etotal =4232.731 grad(E)=156.615 E(BOND)=1265.149 E(ANGL)=1914.209 | | E(DIHE)=0.000 E(IMPR)=474.594 E(VDW )=118.889 E(CDIH)=25.262 | | E(NOE )=401.785 E(PLAN)=32.845 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 -0.00002 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.984425 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 20.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2000.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.841233 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.431028E-01 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 -0.00002 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 -0.00002 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7793 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=8317.618 E(kin)=4072.452 temperature=2018.071 | | Etotal =4245.166 grad(E)=156.618 E(BOND)=1265.149 E(ANGL)=1914.209 | | E(DIHE)=0.000 E(IMPR)=474.594 E(VDW )=131.324 E(CDIH)=25.262 | | E(NOE )=401.785 E(PLAN)=32.845 | ------------------------------------------------------------------------------- NBONDS: found 7767 intra-atom interactions NBONDS: found 7747 intra-atom interactions NBONDS: found 7715 intra-atom interactions NBONDS: found 7720 intra-atom interactions NBONDS: found 7713 intra-atom interactions NBONDS: found 7688 intra-atom interactions NBONDS: found 7625 intra-atom interactions NBONDS: found 7606 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=8105.842 E(kin)=3908.475 temperature=1936.814 | | Etotal =4197.367 grad(E)=158.074 E(BOND)=1238.746 E(ANGL)=1748.348 | | E(DIHE)=0.000 E(IMPR)=537.553 E(VDW )=121.617 E(CDIH)=58.484 | | E(NOE )=453.166 E(PLAN)=39.454 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 -0.00002 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.968407 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 21.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1950.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.838397 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.492465E-01 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 -0.00002 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 -0.00002 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7603 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=8118.773 E(kin)=3908.475 temperature=1936.814 | | Etotal =4210.298 grad(E)=158.076 E(BOND)=1238.746 E(ANGL)=1748.348 | | E(DIHE)=0.000 E(IMPR)=537.553 E(VDW )=134.548 E(CDIH)=58.484 | | E(NOE )=453.166 E(PLAN)=39.454 | ------------------------------------------------------------------------------- NBONDS: found 7608 intra-atom interactions NBONDS: found 7543 intra-atom interactions NBONDS: found 7571 intra-atom interactions NBONDS: found 7589 intra-atom interactions NBONDS: found 7617 intra-atom interactions NBONDS: found 7614 intra-atom interactions NBONDS: found 7607 intra-atom interactions NBONDS: found 7600 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=7922.824 E(kin)=3861.166 temperature=1913.370 | | Etotal =4061.658 grad(E)=155.689 E(BOND)=1266.683 E(ANGL)=1751.754 | | E(DIHE)=0.000 E(IMPR)=398.320 E(VDW )=89.217 E(CDIH)=71.247 | | E(NOE )=449.293 E(PLAN)=35.144 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 -0.00002 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.981215 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 22.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1900.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.835571 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.562658E-01 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 -0.00002 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 -0.00002 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7586 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=7931.719 E(kin)=3861.166 temperature=1913.370 | | Etotal =4070.553 grad(E)=155.689 E(BOND)=1266.683 E(ANGL)=1751.754 | | E(DIHE)=0.000 E(IMPR)=398.320 E(VDW )=98.113 E(CDIH)=71.247 | | E(NOE )=449.293 E(PLAN)=35.144 | ------------------------------------------------------------------------------- NBONDS: found 7602 intra-atom interactions NBONDS: found 7647 intra-atom interactions NBONDS: found 7618 intra-atom interactions NBONDS: found 7610 intra-atom interactions NBONDS: found 7598 intra-atom interactions NBONDS: found 7592 intra-atom interactions NBONDS: found 7580 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=7773.039 E(kin)=3802.383 temperature=1884.240 | | Etotal =3970.656 grad(E)=156.175 E(BOND)=1062.717 E(ANGL)=1889.860 | | E(DIHE)=0.000 E(IMPR)=504.508 E(VDW )=104.650 E(CDIH)=35.748 | | E(NOE )=350.781 E(PLAN)=22.392 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 -0.00002 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.991705 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 23.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1850.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.832755 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.642856E-01 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 -0.00002 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 -0.00002 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7590 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=7783.439 E(kin)=3802.383 temperature=1884.240 | | Etotal =3981.057 grad(E)=156.174 E(BOND)=1062.717 E(ANGL)=1889.860 | | E(DIHE)=0.000 E(IMPR)=504.508 E(VDW )=115.050 E(CDIH)=35.748 | | E(NOE )=350.781 E(PLAN)=22.392 | ------------------------------------------------------------------------------- NBONDS: found 7619 intra-atom interactions NBONDS: found 7673 intra-atom interactions NBONDS: found 7677 intra-atom interactions NBONDS: found 7685 intra-atom interactions NBONDS: found 7762 intra-atom interactions NBONDS: found 7774 intra-atom interactions NBONDS: found 7733 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=7560.849 E(kin)=3760.398 temperature=1863.435 | | Etotal =3800.451 grad(E)=154.472 E(BOND)=1139.122 E(ANGL)=1715.881 | | E(DIHE)=0.000 E(IMPR)=369.305 E(VDW )=127.768 E(CDIH)=80.038 | | E(NOE )=343.544 E(PLAN)=24.792 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 -0.00002 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00726 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 24.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1800.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.829948 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.734485E-01 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 -0.00002 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 -0.00002 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7724 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=7573.890 E(kin)=3760.398 temperature=1863.435 | | Etotal =3813.491 grad(E)=154.470 E(BOND)=1139.122 E(ANGL)=1715.881 | | E(DIHE)=0.000 E(IMPR)=369.305 E(VDW )=140.808 E(CDIH)=80.038 | | E(NOE )=343.544 E(PLAN)=24.792 | ------------------------------------------------------------------------------- NBONDS: found 7767 intra-atom interactions NBONDS: found 7717 intra-atom interactions NBONDS: found 7742 intra-atom interactions NBONDS: found 7751 intra-atom interactions NBONDS: found 7767 intra-atom interactions NBONDS: found 7771 intra-atom interactions NBONDS: found 7784 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=7416.758 E(kin)=3687.520 temperature=1827.321 | | Etotal =3729.238 grad(E)=157.735 E(BOND)=1098.738 E(ANGL)=1689.679 | | E(DIHE)=0.000 E(IMPR)=440.868 E(VDW )=133.104 E(CDIH)=64.958 | | E(NOE )=283.681 E(PLAN)=18.210 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 -0.00002 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01518 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 25.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1750.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.827150 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.839174E-01 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 -0.00002 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 -0.00002 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7816 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=7430.203 E(kin)=3687.520 temperature=1827.321 | | Etotal =3742.683 grad(E)=157.738 E(BOND)=1098.738 E(ANGL)=1689.679 | | E(DIHE)=0.000 E(IMPR)=440.868 E(VDW )=146.548 E(CDIH)=64.958 | | E(NOE )=283.681 E(PLAN)=18.210 | ------------------------------------------------------------------------------- NBONDS: found 7798 intra-atom interactions NBONDS: found 7821 intra-atom interactions NBONDS: found 7865 intra-atom interactions NBONDS: found 7881 intra-atom interactions NBONDS: found 7957 intra-atom interactions NBONDS: found 7979 intra-atom interactions NBONDS: found 8031 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=7243.253 E(kin)=3520.672 temperature=1744.641 | | Etotal =3722.581 grad(E)=150.919 E(BOND)=1112.118 E(ANGL)=1506.309 | | E(DIHE)=0.000 E(IMPR)=483.962 E(VDW )=175.995 E(CDIH)=42.616 | | E(NOE )=374.028 E(PLAN)=27.553 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 -0.00002 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.996938 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 26.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1700.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.824362 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.958785E-01 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 -0.00002 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 -0.00002 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 8034 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=7261.159 E(kin)=3520.672 temperature=1744.641 | | Etotal =3740.487 grad(E)=150.925 E(BOND)=1112.118 E(ANGL)=1506.309 | | E(DIHE)=0.000 E(IMPR)=483.962 E(VDW )=193.901 E(CDIH)=42.616 | | E(NOE )=374.028 E(PLAN)=27.553 | ------------------------------------------------------------------------------- NBONDS: found 8004 intra-atom interactions NBONDS: found 7979 intra-atom interactions NBONDS: found 8017 intra-atom interactions NBONDS: found 7980 intra-atom interactions NBONDS: found 7909 intra-atom interactions NBONDS: found 7875 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=7050.900 E(kin)=3411.771 temperature=1690.676 | | Etotal =3639.129 grad(E)=150.203 E(BOND)=1090.630 E(ANGL)=1613.500 | | E(DIHE)=0.000 E(IMPR)=400.406 E(VDW )=172.068 E(CDIH)=49.657 | | E(NOE )=293.307 E(PLAN)=19.561 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 -0.00002 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.994515 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 27.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1650.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.821584 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.109545 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 -0.00002 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 -0.00002 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7877 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=7068.529 E(kin)=3411.771 temperature=1690.676 | | Etotal =3656.758 grad(E)=150.207 E(BOND)=1090.630 E(ANGL)=1613.500 | | E(DIHE)=0.000 E(IMPR)=400.406 E(VDW )=189.698 E(CDIH)=49.657 | | E(NOE )=293.307 E(PLAN)=19.561 | ------------------------------------------------------------------------------- NBONDS: found 7844 intra-atom interactions NBONDS: found 7840 intra-atom interactions NBONDS: found 7764 intra-atom interactions NBONDS: found 7759 intra-atom interactions NBONDS: found 7698 intra-atom interactions NBONDS: found 7702 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=6778.479 E(kin)=3364.547 temperature=1667.274 | | Etotal =3413.931 grad(E)=147.237 E(BOND)=1017.048 E(ANGL)=1453.656 | | E(DIHE)=0.000 E(IMPR)=414.826 E(VDW )=212.236 E(CDIH)=37.323 | | E(NOE )=250.241 E(PLAN)=28.600 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 -0.00002 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01047 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 28.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1600.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.818815 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.125158 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 -0.00002 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 -0.00002 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7701 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=6800.878 E(kin)=3364.547 temperature=1667.274 | | Etotal =3436.331 grad(E)=147.244 E(BOND)=1017.048 E(ANGL)=1453.656 | | E(DIHE)=0.000 E(IMPR)=414.826 E(VDW )=234.636 E(CDIH)=37.323 | | E(NOE )=250.241 E(PLAN)=28.600 | ------------------------------------------------------------------------------- NBONDS: found 7679 intra-atom interactions NBONDS: found 7676 intra-atom interactions NBONDS: found 7658 intra-atom interactions NBONDS: found 7628 intra-atom interactions NBONDS: found 7660 intra-atom interactions NBONDS: found 7631 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=6656.063 E(kin)=3366.674 temperature=1668.329 | | Etotal =3289.388 grad(E)=141.247 E(BOND)=1009.805 E(ANGL)=1313.527 | | E(DIHE)=0.000 E(IMPR)=419.518 E(VDW )=217.281 E(CDIH)=35.976 | | E(NOE )=266.595 E(PLAN)=26.688 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 -0.00002 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.04271 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 29.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1550.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.816055 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.142998 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 -0.00002 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 -0.00002 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7610 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=6679.123 E(kin)=3366.674 temperature=1668.329 | | Etotal =3312.448 grad(E)=141.255 E(BOND)=1009.805 E(ANGL)=1313.527 | | E(DIHE)=0.000 E(IMPR)=419.518 E(VDW )=240.340 E(CDIH)=35.976 | | E(NOE )=266.595 E(PLAN)=26.688 | ------------------------------------------------------------------------------- NBONDS: found 7611 intra-atom interactions NBONDS: found 7578 intra-atom interactions NBONDS: found 7544 intra-atom interactions NBONDS: found 7558 intra-atom interactions NBONDS: found 7564 intra-atom interactions NBONDS: found 7558 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=6446.524 E(kin)=3043.691 temperature=1508.277 | | Etotal =3402.833 grad(E)=143.585 E(BOND)=1023.973 E(ANGL)=1463.451 | | E(DIHE)=0.000 E(IMPR)=423.688 E(VDW )=170.799 E(CDIH)=19.589 | | E(NOE )=267.310 E(PLAN)=34.023 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 -0.00002 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.973082 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 30.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1500.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.813304 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.163380 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 -0.00002 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 -0.00002 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7546 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=6463.750 E(kin)=3043.691 temperature=1508.277 | | Etotal =3420.060 grad(E)=143.589 E(BOND)=1023.973 E(ANGL)=1463.451 | | E(DIHE)=0.000 E(IMPR)=423.688 E(VDW )=188.026 E(CDIH)=19.589 | | E(NOE )=267.310 E(PLAN)=34.023 | ------------------------------------------------------------------------------- NBONDS: found 7564 intra-atom interactions NBONDS: found 7545 intra-atom interactions NBONDS: found 7549 intra-atom interactions NBONDS: found 7534 intra-atom interactions NBONDS: found 7515 intra-atom interactions NBONDS: found 7521 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=6324.025 E(kin)=3070.174 temperature=1521.400 | | Etotal =3253.852 grad(E)=139.933 E(BOND)=940.082 E(ANGL)=1440.452 | | E(DIHE)=0.000 E(IMPR)=397.733 E(VDW )=166.008 E(CDIH)=47.827 | | E(NOE )=232.912 E(PLAN)=28.837 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 -0.00002 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01427 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 31.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1450.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.810563 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.186667 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 -0.00002 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 -0.00002 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7511 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=6340.524 E(kin)=3070.174 temperature=1521.400 | | Etotal =3270.350 grad(E)=139.942 E(BOND)=940.082 E(ANGL)=1440.452 | | E(DIHE)=0.000 E(IMPR)=397.733 E(VDW )=182.506 E(CDIH)=47.827 | | E(NOE )=232.912 E(PLAN)=28.837 | ------------------------------------------------------------------------------- NBONDS: found 7524 intra-atom interactions NBONDS: found 7558 intra-atom interactions NBONDS: found 7592 intra-atom interactions NBONDS: found 7612 intra-atom interactions NBONDS: found 7612 intra-atom interactions NBONDS: found 7608 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=6162.031 E(kin)=2919.129 temperature=1446.551 | | Etotal =3242.902 grad(E)=141.663 E(BOND)=945.053 E(ANGL)=1380.102 | | E(DIHE)=0.000 E(IMPR)=417.341 E(VDW )=166.784 E(CDIH)=41.678 | | E(NOE )=278.445 E(PLAN)=13.500 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 -0.00002 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.997621 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 32.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1400.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.807831 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.213273 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 -0.00002 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 -0.00002 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7612 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=6178.265 E(kin)=2919.129 temperature=1446.551 | | Etotal =3259.136 grad(E)=141.665 E(BOND)=945.053 E(ANGL)=1380.102 | | E(DIHE)=0.000 E(IMPR)=417.341 E(VDW )=183.018 E(CDIH)=41.678 | | E(NOE )=278.445 E(PLAN)=13.500 | ------------------------------------------------------------------------------- NBONDS: found 7615 intra-atom interactions NBONDS: found 7643 intra-atom interactions NBONDS: found 7655 intra-atom interactions NBONDS: found 7625 intra-atom interactions NBONDS: found 7655 intra-atom interactions NBONDS: found 7678 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=5905.903 E(kin)=2922.457 temperature=1448.200 | | Etotal =2983.446 grad(E)=134.146 E(BOND)=838.743 E(ANGL)=1300.535 | | E(DIHE)=0.000 E(IMPR)=325.413 E(VDW )=190.762 E(CDIH)=31.148 | | E(NOE )=276.051 E(PLAN)=20.795 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 -0.00002 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.03443 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 33.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1350.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.805108 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.243672 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 -0.00002 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 -0.00002 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7686 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=5924.308 E(kin)=2922.457 temperature=1448.200 | | Etotal =3001.851 grad(E)=134.147 E(BOND)=838.743 E(ANGL)=1300.535 | | E(DIHE)=0.000 E(IMPR)=325.413 E(VDW )=209.166 E(CDIH)=31.148 | | E(NOE )=276.051 E(PLAN)=20.795 | ------------------------------------------------------------------------------- NBONDS: found 7702 intra-atom interactions NBONDS: found 7731 intra-atom interactions NBONDS: found 7726 intra-atom interactions NBONDS: found 7706 intra-atom interactions NBONDS: found 7751 intra-atom interactions NBONDS: found 7690 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=5690.690 E(kin)=2736.171 temperature=1355.888 | | Etotal =2954.519 grad(E)=136.142 E(BOND)=883.782 E(ANGL)=1240.915 | | E(DIHE)=0.000 E(IMPR)=309.021 E(VDW )=206.798 E(CDIH)=39.566 | | E(NOE )=256.888 E(PLAN)=17.550 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 -0.00002 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00436 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 34.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1300.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.802394 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.278404 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 -0.00002 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 -0.00002 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7701 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=5710.684 E(kin)=2736.171 temperature=1355.888 | | Etotal =2974.513 grad(E)=136.144 E(BOND)=883.782 E(ANGL)=1240.915 | | E(DIHE)=0.000 E(IMPR)=309.021 E(VDW )=226.791 E(CDIH)=39.566 | | E(NOE )=256.888 E(PLAN)=17.550 | ------------------------------------------------------------------------------- NBONDS: found 7685 intra-atom interactions NBONDS: found 7734 intra-atom interactions NBONDS: found 7722 intra-atom interactions NBONDS: found 7677 intra-atom interactions NBONDS: found 7704 intra-atom interactions NBONDS: found 7712 intra-atom interactions NBONDS: found 7671 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=5544.428 E(kin)=2631.743 temperature=1304.139 | | Etotal =2912.684 grad(E)=130.434 E(BOND)=909.125 E(ANGL)=1208.966 | | E(DIHE)=0.000 E(IMPR)=311.185 E(VDW )=222.006 E(CDIH)=20.957 | | E(NOE )=223.429 E(PLAN)=17.017 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 -0.00002 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00318 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 35.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1250.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.799689 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.318086 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 -0.00002 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 -0.00002 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7671 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=5566.377 E(kin)=2631.743 temperature=1304.139 | | Etotal =2934.634 grad(E)=130.441 E(BOND)=909.125 E(ANGL)=1208.966 | | E(DIHE)=0.000 E(IMPR)=311.185 E(VDW )=243.955 E(CDIH)=20.957 | | E(NOE )=223.429 E(PLAN)=17.017 | ------------------------------------------------------------------------------- NBONDS: found 7632 intra-atom interactions NBONDS: found 7643 intra-atom interactions NBONDS: found 7586 intra-atom interactions NBONDS: found 7576 intra-atom interactions NBONDS: found 7555 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=5361.972 E(kin)=2531.625 temperature=1254.526 | | Etotal =2830.347 grad(E)=132.565 E(BOND)=823.025 E(ANGL)=1193.810 | | E(DIHE)=0.000 E(IMPR)=305.408 E(VDW )=189.160 E(CDIH)=34.569 | | E(NOE )=261.964 E(PLAN)=22.412 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 -0.00002 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00362 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 36.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1200.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.796994 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.363424 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 -0.00002 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 -0.00002 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7587 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=5380.043 E(kin)=2531.625 temperature=1254.526 | | Etotal =2848.418 grad(E)=132.572 E(BOND)=823.025 E(ANGL)=1193.810 | | E(DIHE)=0.000 E(IMPR)=305.408 E(VDW )=207.231 E(CDIH)=34.569 | | E(NOE )=261.964 E(PLAN)=22.412 | ------------------------------------------------------------------------------- NBONDS: found 7534 intra-atom interactions NBONDS: found 7518 intra-atom interactions NBONDS: found 7540 intra-atom interactions NBONDS: found 7576 intra-atom interactions NBONDS: found 7608 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=5153.477 E(kin)=2365.328 temperature=1172.120 | | Etotal =2788.149 grad(E)=126.223 E(BOND)=805.224 E(ANGL)=1161.756 | | E(DIHE)=0.000 E(IMPR)=316.627 E(VDW )=206.811 E(CDIH)=24.589 | | E(NOE )=257.232 E(PLAN)=15.909 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 -0.00002 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.976766 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 37.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1150.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.794308 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.415225 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 -0.00002 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 -0.00002 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7597 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=5173.441 E(kin)=2365.328 temperature=1172.120 | | Etotal =2808.113 grad(E)=126.229 E(BOND)=805.224 E(ANGL)=1161.756 | | E(DIHE)=0.000 E(IMPR)=316.627 E(VDW )=226.775 E(CDIH)=24.589 | | E(NOE )=257.232 E(PLAN)=15.909 | ------------------------------------------------------------------------------- NBONDS: found 7595 intra-atom interactions NBONDS: found 7618 intra-atom interactions NBONDS: found 7590 intra-atom interactions NBONDS: found 7577 intra-atom interactions NBONDS: found 7620 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=5007.715 E(kin)=2322.824 temperature=1151.057 | | Etotal =2684.891 grad(E)=123.849 E(BOND)=743.053 E(ANGL)=1085.829 | | E(DIHE)=0.000 E(IMPR)=306.556 E(VDW )=181.028 E(CDIH)=60.992 | | E(NOE )=288.315 E(PLAN)=19.117 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 -0.00002 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00092 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 38.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1100.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.791630 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.474408 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 -0.00002 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 -0.00002 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7600 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=5024.526 E(kin)=2322.824 temperature=1151.057 | | Etotal =2701.702 grad(E)=123.845 E(BOND)=743.053 E(ANGL)=1085.829 | | E(DIHE)=0.000 E(IMPR)=306.556 E(VDW )=197.839 E(CDIH)=60.992 | | E(NOE )=288.315 E(PLAN)=19.117 | ------------------------------------------------------------------------------- NBONDS: found 7629 intra-atom interactions NBONDS: found 7590 intra-atom interactions NBONDS: found 7565 intra-atom interactions NBONDS: found 7643 intra-atom interactions NBONDS: found 7640 intra-atom interactions NBONDS: found 7614 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=4739.140 E(kin)=2249.426 temperature=1114.685 | | Etotal =2489.715 grad(E)=125.718 E(BOND)=660.488 E(ANGL)=1065.248 | | E(DIHE)=0.000 E(IMPR)=275.006 E(VDW )=204.354 E(CDIH)=50.587 | | E(NOE )=215.359 E(PLAN)=18.674 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 -0.00002 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01335 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 39.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1050.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.788962 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.542028 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 -0.00002 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 -0.00002 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7645 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=4758.717 E(kin)=2249.426 temperature=1114.685 | | Etotal =2509.292 grad(E)=125.726 E(BOND)=660.488 E(ANGL)=1065.248 | | E(DIHE)=0.000 E(IMPR)=275.006 E(VDW )=223.931 E(CDIH)=50.587 | | E(NOE )=215.359 E(PLAN)=18.674 | ------------------------------------------------------------------------------- NBONDS: found 7654 intra-atom interactions NBONDS: found 7619 intra-atom interactions NBONDS: found 7610 intra-atom interactions NBONDS: found 7624 intra-atom interactions NBONDS: found 7623 intra-atom interactions NBONDS: found 7619 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=4560.555 E(kin)=2161.734 temperature=1071.230 | | Etotal =2398.821 grad(E)=118.104 E(BOND)=674.132 E(ANGL)=963.526 | | E(DIHE)=0.000 E(IMPR)=249.107 E(VDW )=192.259 E(CDIH)=31.394 | | E(NOE )=271.041 E(PLAN)=17.361 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 -0.00002 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.02022 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 40.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1000.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.786303 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.619285 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 -0.00002 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 -0.00002 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7649 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=4577.524 E(kin)=2161.734 temperature=1071.230 | | Etotal =2415.790 grad(E)=118.108 E(BOND)=674.132 E(ANGL)=963.526 | | E(DIHE)=0.000 E(IMPR)=249.107 E(VDW )=209.228 E(CDIH)=31.394 | | E(NOE )=271.041 E(PLAN)=17.361 | ------------------------------------------------------------------------------- NBONDS: found 7615 intra-atom interactions NBONDS: found 7621 intra-atom interactions NBONDS: found 7615 intra-atom interactions NBONDS: found 7577 intra-atom interactions NBONDS: found 7556 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=4391.457 E(kin)=2047.501 temperature=1014.623 | | Etotal =2343.956 grad(E)=118.037 E(BOND)=660.720 E(ANGL)=938.556 | | E(DIHE)=0.000 E(IMPR)=232.073 E(VDW )=228.180 E(CDIH)=10.291 | | E(NOE )=261.470 E(PLAN)=12.667 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 -0.00002 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01462 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 41.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 950.000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.783652 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.707555 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 -0.00002 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 -0.00002 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7567 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=4412.905 E(kin)=2047.501 temperature=1014.623 | | Etotal =2365.404 grad(E)=118.046 E(BOND)=660.720 E(ANGL)=938.556 | | E(DIHE)=0.000 E(IMPR)=232.073 E(VDW )=249.627 E(CDIH)=10.291 | | E(NOE )=261.470 E(PLAN)=12.667 | ------------------------------------------------------------------------------- NBONDS: found 7602 intra-atom interactions NBONDS: found 7590 intra-atom interactions NBONDS: found 7585 intra-atom interactions NBONDS: found 7597 intra-atom interactions NBONDS: found 7641 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=4218.840 E(kin)=1873.688 temperature=928.491 | | Etotal =2345.151 grad(E)=117.399 E(BOND)=643.265 E(ANGL)=927.384 | | E(DIHE)=0.000 E(IMPR)=263.328 E(VDW )=225.490 E(CDIH)=15.901 | | E(NOE )=251.008 E(PLAN)=18.776 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 -0.00002 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.977359 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 42.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 900.000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.781011 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.808405 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 -0.00002 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 -0.00002 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7626 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=4240.422 E(kin)=1873.688 temperature=928.491 | | Etotal =2366.733 grad(E)=117.412 E(BOND)=643.265 E(ANGL)=927.384 | | E(DIHE)=0.000 E(IMPR)=263.328 E(VDW )=247.072 E(CDIH)=15.901 | | E(NOE )=251.008 E(PLAN)=18.776 | ------------------------------------------------------------------------------- NBONDS: found 7596 intra-atom interactions NBONDS: found 7600 intra-atom interactions NBONDS: found 7583 intra-atom interactions NBONDS: found 7575 intra-atom interactions NBONDS: found 7594 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=4019.116 E(kin)=1899.997 temperature=941.528 | | Etotal =2119.120 grad(E)=106.085 E(BOND)=581.165 E(ANGL)=816.026 | | E(DIHE)=0.000 E(IMPR)=235.774 E(VDW )=191.979 E(CDIH)=16.856 | | E(NOE )=256.668 E(PLAN)=20.651 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 -0.00002 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.04614 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 43.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 850.000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.778378 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.923631 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 -0.00002 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 -0.00002 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7612 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=4036.126 E(kin)=1899.997 temperature=941.528 | | Etotal =2136.130 grad(E)=106.087 E(BOND)=581.165 E(ANGL)=816.026 | | E(DIHE)=0.000 E(IMPR)=235.774 E(VDW )=208.989 E(CDIH)=16.856 | | E(NOE )=256.668 E(PLAN)=20.651 | ------------------------------------------------------------------------------- NBONDS: found 7659 intra-atom interactions NBONDS: found 7607 intra-atom interactions NBONDS: found 7611 intra-atom interactions NBONDS: found 7588 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=3806.031 E(kin)=1734.451 temperature=859.493 | | Etotal =2071.580 grad(E)=105.730 E(BOND)=535.045 E(ANGL)=848.092 | | E(DIHE)=0.000 E(IMPR)=220.912 E(VDW )=160.648 E(CDIH)=34.597 | | E(NOE )=256.796 E(PLAN)=15.489 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 -0.00002 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01117 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 44.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 800.000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.775755 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 1.05528 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 -0.00002 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 -0.00002 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7599 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=3819.006 E(kin)=1734.451 temperature=859.493 | | Etotal =2084.555 grad(E)=105.735 E(BOND)=535.045 E(ANGL)=848.092 | | E(DIHE)=0.000 E(IMPR)=220.912 E(VDW )=173.624 E(CDIH)=34.597 | | E(NOE )=256.796 E(PLAN)=15.489 | ------------------------------------------------------------------------------- NBONDS: found 7610 intra-atom interactions NBONDS: found 7638 intra-atom interactions NBONDS: found 7613 intra-atom interactions NBONDS: found 7681 intra-atom interactions NBONDS: found 7709 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=3648.050 E(kin)=1635.546 temperature=810.482 | | Etotal =2012.503 grad(E)=103.869 E(BOND)=500.389 E(ANGL)=808.912 | | E(DIHE)=0.000 E(IMPR)=230.598 E(VDW )=195.260 E(CDIH)=13.556 | | E(NOE )=246.721 E(PLAN)=17.066 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 -0.00002 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01310 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 45.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 750.000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.773140 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 1.20569 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 -0.00002 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 -0.00002 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7704 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=3664.383 E(kin)=1635.546 temperature=810.482 | | Etotal =2028.837 grad(E)=103.877 E(BOND)=500.389 E(ANGL)=808.912 | | E(DIHE)=0.000 E(IMPR)=230.598 E(VDW )=211.593 E(CDIH)=13.556 | | E(NOE )=246.721 E(PLAN)=17.066 | ------------------------------------------------------------------------------- NBONDS: found 7706 intra-atom interactions NBONDS: found 7698 intra-atom interactions NBONDS: found 7729 intra-atom interactions NBONDS: found 7767 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=3491.547 E(kin)=1528.345 temperature=757.359 | | Etotal =1963.202 grad(E)=102.615 E(BOND)=496.928 E(ANGL)=754.947 | | E(DIHE)=0.000 E(IMPR)=206.749 E(VDW )=208.147 E(CDIH)=23.619 | | E(NOE )=250.649 E(PLAN)=22.162 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 -0.00002 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00981 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 46.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 700.000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.770534 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 1.37755 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 -0.00002 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 -0.00002 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7785 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=3509.199 E(kin)=1528.345 temperature=757.359 | | Etotal =1980.854 grad(E)=102.633 E(BOND)=496.928 E(ANGL)=754.947 | | E(DIHE)=0.000 E(IMPR)=206.749 E(VDW )=225.800 E(CDIH)=23.619 | | E(NOE )=250.649 E(PLAN)=22.162 | ------------------------------------------------------------------------------- NBONDS: found 7740 intra-atom interactions NBONDS: found 7739 intra-atom interactions NBONDS: found 7753 intra-atom interactions NBONDS: found 7766 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=3276.329 E(kin)=1388.023 temperature=687.823 | | Etotal =1888.306 grad(E)=99.809 E(BOND)=480.394 E(ANGL)=767.081 | | E(DIHE)=0.000 E(IMPR)=181.604 E(VDW )=199.791 E(CDIH)=16.141 | | E(NOE )=225.064 E(PLAN)=18.231 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 -0.00002 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.982605 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 47.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 650.000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.767937 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 1.57389 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 -0.00002 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 -0.00002 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7790 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=3291.450 E(kin)=1388.023 temperature=687.823 | | Etotal =1903.428 grad(E)=99.834 E(BOND)=480.394 E(ANGL)=767.081 | | E(DIHE)=0.000 E(IMPR)=181.604 E(VDW )=214.912 E(CDIH)=16.141 | | E(NOE )=225.064 E(PLAN)=18.231 | ------------------------------------------------------------------------------- NBONDS: found 7733 intra-atom interactions NBONDS: found 7797 intra-atom interactions NBONDS: found 7787 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=3096.073 E(kin)=1381.490 temperature=684.586 | | Etotal =1714.583 grad(E)=93.272 E(BOND)=435.550 E(ANGL)=681.217 | | E(DIHE)=0.000 E(IMPR)=161.109 E(VDW )=172.744 E(CDIH)=11.502 | | E(NOE )=236.438 E(PLAN)=16.024 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 -0.00002 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.05321 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 48.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 600.000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.765348 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 1.79823 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 -0.00002 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 -0.00002 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7778 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=3109.492 E(kin)=1381.490 temperature=684.586 | | Etotal =1728.002 grad(E)=93.285 E(BOND)=435.550 E(ANGL)=681.217 | | E(DIHE)=0.000 E(IMPR)=161.109 E(VDW )=186.164 E(CDIH)=11.502 | | E(NOE )=236.438 E(PLAN)=16.024 | ------------------------------------------------------------------------------- NBONDS: found 7753 intra-atom interactions NBONDS: found 7712 intra-atom interactions NBONDS: found 7699 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=2929.322 E(kin)=1200.833 temperature=595.063 | | Etotal =1728.489 grad(E)=91.282 E(BOND)=403.108 E(ANGL)=677.600 | | E(DIHE)=0.000 E(IMPR)=156.352 E(VDW )=170.078 E(CDIH)=14.515 | | E(NOE )=293.204 E(PLAN)=13.633 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 -0.00002 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.991772 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 49.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 550.000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.762769 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 2.05454 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 -0.00002 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 -0.00002 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7709 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=2942.808 E(kin)=1200.833 temperature=595.063 | | Etotal =1741.975 grad(E)=91.303 E(BOND)=403.108 E(ANGL)=677.600 | | E(DIHE)=0.000 E(IMPR)=156.352 E(VDW )=183.564 E(CDIH)=14.515 | | E(NOE )=293.204 E(PLAN)=13.633 | ------------------------------------------------------------------------------- NBONDS: found 7707 intra-atom interactions NBONDS: found 7743 intra-atom interactions NBONDS: found 7770 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=2756.934 E(kin)=1139.378 temperature=564.610 | | Etotal =1617.556 grad(E)=87.811 E(BOND)=350.897 E(ANGL)=633.879 | | E(DIHE)=0.000 E(IMPR)=152.760 E(VDW )=196.331 E(CDIH)=7.929 | | E(NOE )=265.626 E(PLAN)=10.135 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 -0.00002 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.02656 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 50.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 500.000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.760198 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 2.34738 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 -0.00002 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 -0.00002 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7771 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=2772.044 E(kin)=1139.378 temperature=564.610 | | Etotal =1632.666 grad(E)=87.812 E(BOND)=350.897 E(ANGL)=633.879 | | E(DIHE)=0.000 E(IMPR)=152.760 E(VDW )=211.440 E(CDIH)=7.929 | | E(NOE )=265.626 E(PLAN)=10.135 | ------------------------------------------------------------------------------- NBONDS: found 7750 intra-atom interactions NBONDS: found 7759 intra-atom interactions NBONDS: found 7715 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=2561.455 E(kin)=971.765 temperature=481.550 | | Etotal =1589.690 grad(E)=87.395 E(BOND)=370.581 E(ANGL)=607.347 | | E(DIHE)=0.000 E(IMPR)=156.940 E(VDW )=185.689 E(CDIH)=11.560 | | E(NOE )=240.088 E(PLAN)=17.484 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 -0.00002 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.963101 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 51.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 450.000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.757635 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 2.68196 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 -0.00002 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 -0.00002 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7697 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=2575.801 E(kin)=971.765 temperature=481.550 | | Etotal =1604.036 grad(E)=87.421 E(BOND)=370.581 E(ANGL)=607.347 | | E(DIHE)=0.000 E(IMPR)=156.940 E(VDW )=200.035 E(CDIH)=11.560 | | E(NOE )=240.088 E(PLAN)=17.484 | ------------------------------------------------------------------------------- NBONDS: found 7676 intra-atom interactions NBONDS: found 7688 intra-atom interactions NBONDS: found 7703 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=2371.463 E(kin)=931.026 temperature=461.363 | | Etotal =1440.437 grad(E)=78.829 E(BOND)=302.594 E(ANGL)=538.027 | | E(DIHE)=0.000 E(IMPR)=118.587 E(VDW )=211.306 E(CDIH)=12.806 | | E(NOE )=243.422 E(PLAN)=13.695 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 -0.00002 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.02525 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 52.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 400.000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.755082 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 3.06423 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 -0.00002 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 -0.00002 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7721 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=2388.203 E(kin)=931.026 temperature=461.363 | | Etotal =1457.177 grad(E)=78.836 E(BOND)=302.594 E(ANGL)=538.027 | | E(DIHE)=0.000 E(IMPR)=118.587 E(VDW )=228.046 E(CDIH)=12.806 | | E(NOE )=243.422 E(PLAN)=13.695 | ------------------------------------------------------------------------------- NBONDS: found 7692 intra-atom interactions NBONDS: found 7664 intra-atom interactions NBONDS: found 7631 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=2193.603 E(kin)=811.520 temperature=402.142 | | Etotal =1382.083 grad(E)=75.714 E(BOND)=295.467 E(ANGL)=466.290 | | E(DIHE)=0.000 E(IMPR)=127.044 E(VDW )=215.226 E(CDIH)=13.964 | | E(NOE )=249.310 E(PLAN)=14.783 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 -0.00002 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00536 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 53.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 350.000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.752537 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 3.50099 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 -0.00002 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 -0.00002 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7613 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=2210.318 E(kin)=811.520 temperature=402.142 | | Etotal =1398.799 grad(E)=75.711 E(BOND)=295.467 E(ANGL)=466.290 | | E(DIHE)=0.000 E(IMPR)=127.044 E(VDW )=231.941 E(CDIH)=13.964 | | E(NOE )=249.310 E(PLAN)=14.783 | ------------------------------------------------------------------------------- NBONDS: found 7572 intra-atom interactions NBONDS: found 7587 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=1991.285 E(kin)=691.843 temperature=342.837 | | Etotal =1299.442 grad(E)=71.683 E(BOND)=252.377 E(ANGL)=451.735 | | E(DIHE)=0.000 E(IMPR)=105.022 E(VDW )=204.906 E(CDIH)=3.943 | | E(NOE )=267.555 E(PLAN)=13.903 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 -0.00002 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.979535 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 54.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 300.000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.750000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 4.00000 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 -0.00002 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 -0.00002 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7589 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=2006.909 E(kin)=691.843 temperature=342.837 | | Etotal =1315.066 grad(E)=71.702 E(BOND)=252.377 E(ANGL)=451.735 | | E(DIHE)=0.000 E(IMPR)=105.022 E(VDW )=220.530 E(CDIH)=3.943 | | E(NOE )=267.555 E(PLAN)=13.903 | ------------------------------------------------------------------------------- NBONDS: found 7569 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=1813.551 E(kin)=612.529 temperature=303.534 | | Etotal =1201.022 grad(E)=66.775 E(BOND)=207.150 E(ANGL)=407.806 | | E(DIHE)=0.000 E(IMPR)=88.632 E(VDW )=192.370 E(CDIH)=18.342 | | E(NOE )=272.632 E(PLAN)=14.091 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 -0.00002 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01178 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> 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 =678.760 grad(E)=8.585 E(BOND)=23.301 E(ANGL)=164.047 | | E(DIHE)=0.000 E(IMPR)=27.188 E(VDW )=192.662 E(CDIH)=9.859 | | E(NOE )=247.813 E(PLAN)=13.890 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =642.197 grad(E)=3.241 E(BOND)=19.852 E(ANGL)=148.406 | | E(DIHE)=0.000 E(IMPR)=21.403 E(VDW )=189.458 E(CDIH)=10.421 | | E(NOE )=240.091 E(PLAN)=12.566 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0000 ----------------------- | Etotal =628.009 grad(E)=3.440 E(BOND)=18.409 E(ANGL)=143.355 | | E(DIHE)=0.000 E(IMPR)=20.151 E(VDW )=188.487 E(CDIH)=10.742 | | E(NOE )=235.429 E(PLAN)=11.436 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0001 ----------------------- | Etotal =618.949 grad(E)=2.537 E(BOND)=17.509 E(ANGL)=140.006 | | E(DIHE)=0.000 E(IMPR)=18.567 E(VDW )=186.227 E(CDIH)=10.667 | | E(NOE )=235.109 E(PLAN)=10.864 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0000 ----------------------- | Etotal =613.332 grad(E)=2.344 E(BOND)=17.016 E(ANGL)=138.848 | | E(DIHE)=0.000 E(IMPR)=17.943 E(VDW )=186.071 E(CDIH)=10.445 | | E(NOE )=232.573 E(PLAN)=10.437 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0001 ----------------------- | Etotal =608.651 grad(E)=2.612 E(BOND)=16.544 E(ANGL)=136.695 | | E(DIHE)=0.000 E(IMPR)=17.888 E(VDW )=186.908 E(CDIH)=10.241 | | E(NOE )=230.169 E(PLAN)=10.206 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0000 ----------------------- | Etotal =604.604 grad(E)=2.137 E(BOND)=16.483 E(ANGL)=136.228 | | E(DIHE)=0.000 E(IMPR)=18.116 E(VDW )=186.097 E(CDIH)=9.895 | | E(NOE )=227.635 E(PLAN)=10.149 | ------------------------------------------------------------------------------- NBONDS: found 7556 intra-atom interactions --------------- cycle= 200 ------ stepsize= 0.0001 ----------------------- | Etotal =601.566 grad(E)=1.950 E(BOND)=16.280 E(ANGL)=136.258 | | E(DIHE)=0.000 E(IMPR)=18.073 E(VDW )=184.083 E(CDIH)=9.923 | | E(NOE )=226.552 E(PLAN)=10.398 | ------------------------------------------------------------------------------- --------------- cycle= 225 ------ stepsize= 0.0000 ----------------------- | Etotal =599.481 grad(E)=1.338 E(BOND)=16.109 E(ANGL)=135.763 | | E(DIHE)=0.000 E(IMPR)=17.721 E(VDW )=183.083 E(CDIH)=9.683 | | E(NOE )=226.623 E(PLAN)=10.499 | ------------------------------------------------------------------------------- --------------- cycle= 250 ------ stepsize= 0.0001 ----------------------- | Etotal =597.810 grad(E)=1.216 E(BOND)=16.019 E(ANGL)=135.606 | | E(DIHE)=0.000 E(IMPR)=17.495 E(VDW )=182.188 E(CDIH)=9.449 | | E(NOE )=226.565 E(PLAN)=10.487 | ------------------------------------------------------------------------------- --------------- cycle= 275 ------ stepsize= 0.0000 ----------------------- | Etotal =596.709 grad(E)=0.959 E(BOND)=15.877 E(ANGL)=135.156 | | E(DIHE)=0.000 E(IMPR)=17.374 E(VDW )=182.632 E(CDIH)=9.144 | | E(NOE )=226.226 E(PLAN)=10.299 | ------------------------------------------------------------------------------- --------------- cycle= 300 ------ stepsize= 0.0001 ----------------------- | Etotal =595.637 grad(E)=0.733 E(BOND)=15.682 E(ANGL)=134.652 | | E(DIHE)=0.000 E(IMPR)=17.084 E(VDW )=183.430 E(CDIH)=8.791 | | E(NOE )=225.874 E(PLAN)=10.124 | ------------------------------------------------------------------------------- --------------- cycle= 325 ------ stepsize= 0.0000 ----------------------- | Etotal =594.706 grad(E)=0.999 E(BOND)=16.005 E(ANGL)=134.855 | | E(DIHE)=0.000 E(IMPR)=16.724 E(VDW )=183.310 E(CDIH)=8.983 | | E(NOE )=224.795 E(PLAN)=10.033 | ------------------------------------------------------------------------------- --------------- cycle= 350 ------ stepsize= 0.0001 ----------------------- | Etotal =593.796 grad(E)=0.764 E(BOND)=16.028 E(ANGL)=134.846 | | E(DIHE)=0.000 E(IMPR)=16.867 E(VDW )=183.108 E(CDIH)=9.361 | | E(NOE )=223.571 E(PLAN)=10.015 | ------------------------------------------------------------------------------- --------------- cycle= 375 ------ stepsize= 0.0000 ----------------------- | Etotal =593.031 grad(E)=1.083 E(BOND)=16.289 E(ANGL)=135.318 | | E(DIHE)=0.000 E(IMPR)=17.026 E(VDW )=182.151 E(CDIH)=9.546 | | E(NOE )=222.664 E(PLAN)=10.038 | ------------------------------------------------------------------------------- --------------- cycle= 400 ------ stepsize= 0.0001 ----------------------- | Etotal =592.101 grad(E)=1.520 E(BOND)=16.368 E(ANGL)=135.255 | | E(DIHE)=0.000 E(IMPR)=17.011 E(VDW )=180.631 E(CDIH)=9.667 | | E(NOE )=223.123 E(PLAN)=10.046 | ------------------------------------------------------------------------------- --------------- cycle= 425 ------ stepsize= 0.0000 ----------------------- | Etotal =591.254 grad(E)=0.963 E(BOND)=16.325 E(ANGL)=135.016 | | E(DIHE)=0.000 E(IMPR)=16.740 E(VDW )=180.338 E(CDIH)=9.408 | | E(NOE )=223.417 E(PLAN)=10.011 | ------------------------------------------------------------------------------- --------------- cycle= 450 ------ stepsize= 0.0001 ----------------------- | Etotal =590.396 grad(E)=0.992 E(BOND)=16.345 E(ANGL)=135.747 | | E(DIHE)=0.000 E(IMPR)=16.567 E(VDW )=178.975 E(CDIH)=9.248 | | E(NOE )=223.557 E(PLAN)=9.956 | ------------------------------------------------------------------------------- --------------- cycle= 475 ------ stepsize= 0.0000 ----------------------- | Etotal =589.559 grad(E)=0.889 E(BOND)=16.331 E(ANGL)=136.220 | | E(DIHE)=0.000 E(IMPR)=16.439 E(VDW )=177.800 E(CDIH)=9.234 | | E(NOE )=223.652 E(PLAN)=9.884 | ------------------------------------------------------------------------------- --------------- cycle= 500 ------ stepsize= 0.0001 ----------------------- | Etotal =588.746 grad(E)=0.819 E(BOND)=16.469 E(ANGL)=137.440 | | E(DIHE)=0.000 E(IMPR)=16.599 E(VDW )=176.291 E(CDIH)=9.355 | | E(NOE )=222.839 E(PLAN)=9.752 | ------------------------------------------------------------------------------- --------------- cycle= 525 ------ stepsize= 0.0000 ----------------------- | Etotal =588.072 grad(E)=0.889 E(BOND)=16.222 E(ANGL)=138.466 | | E(DIHE)=0.000 E(IMPR)=16.788 E(VDW )=176.249 E(CDIH)=9.462 | | E(NOE )=221.229 E(PLAN)=9.657 | ------------------------------------------------------------------------------- NBONDS: found 7606 intra-atom interactions --------------- cycle= 550 ------ stepsize= 0.0001 ----------------------- | Etotal =587.304 grad(E)=1.020 E(BOND)=15.996 E(ANGL)=138.849 | | E(DIHE)=0.000 E(IMPR)=17.058 E(VDW )=175.987 E(CDIH)=9.260 | | E(NOE )=220.519 E(PLAN)=9.635 | ------------------------------------------------------------------------------- --------------- cycle= 575 ------ stepsize= 0.0000 ----------------------- | Etotal =586.451 grad(E)=0.993 E(BOND)=16.068 E(ANGL)=138.578 | | E(DIHE)=0.000 E(IMPR)=16.896 E(VDW )=175.306 E(CDIH)=8.937 | | E(NOE )=220.871 E(PLAN)=9.794 | ------------------------------------------------------------------------------- --------------- cycle= 600 ------ stepsize= 0.0001 ----------------------- | Etotal =585.453 grad(E)=1.029 E(BOND)=16.214 E(ANGL)=139.035 | | E(DIHE)=0.000 E(IMPR)=16.912 E(VDW )=173.114 E(CDIH)=8.791 | | E(NOE )=221.524 E(PLAN)=9.863 | ------------------------------------------------------------------------------- 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= 0.003 X-PLOR>evaluate ($rms_bond=$result) EVALUATE: symbol $RMS_BOND set to 0.316855E-02 (real) X-PLOR>evaluate ($v_bond=$violations) EVALUATE: symbol $V_BOND set to 0.000000E+00 (real) X-PLOR>print threshold=5 angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. (A 9 C4' |A 9 C3' |A 9 O3' ) 117.930 110.500 7.430 7.484 445.032 (A 9 C2' |A 9 C3' |A 9 O3' ) 102.575 111.000 -8.425 8.298 383.726 (A 9 O3' |A 10 P |A 10 O2P ) 113.517 108.300 5.217 2.436 293.791 Number of violations greater 5.000: 3 RMS deviation= 0.805 X-PLOR>evaluate ($rms_angl=$result) EVALUATE: symbol $RMS_ANGL set to 0.804985 (real) X-PLOR>evaluate ($v_angl=$violations) EVALUATE: symbol $V_ANGL set to 3.00000 (real) X-PLOR>print threshold=15 dihedrals CODDIH: dihedral type-based parameters retrieved (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 15.000: 0 X-PLOR>evaluate ($rms_dihe=$result) EVALUATE: symbol $RMS_DIHE set to 0.000000E+00 (real) X-PLOR>evaluate ($v_dihe=$violations) EVALUATE: symbol $V_DIHE set to 0.000000E+00 (real) X-PLOR>print threshold=5 impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 0 RMS deviation= 0.407 X-PLOR>evaluate ($rms_impr=$result) EVALUATE: symbol $RMS_IMPR set to 0.407163 (real) X-PLOR>evaluate ($v_impr=$violations) EVALUATE: symbol $V_IMPR set to 0.000000E+00 (real) X-PLOR>print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 100.000 AVERage=center POTEntial=square-well SQCOnstant= 1.000 SQEXponent= 2 SQOFfset= 0.000 ======================================== set-i-atoms A 9 URI H2' set-j-atoms A 11 ADE H8 R= 4.359 NOE= 3.00 (- 1.00/+ 1.00) Delta= -0.359 E(NOE)= 12.910 ======================================== set-i-atoms A 10 CYT H1' set-j-atoms A 11 ADE H8 R= 2.423 NOE= 4.00 (- 1.00/+ 1.00) Delta= 0.577 E(NOE)= 33.299 ======================================== set-i-atoms A 10 CYT H2' set-j-atoms A 11 ADE H8 R= 3.326 NOE= 2.40 (- 0.60/+ 0.60) Delta= -0.326 E(NOE)= 10.624 ======================================== set-i-atoms A 10 CYT H3' set-j-atoms A 11 ADE H8 R= 3.882 NOE= 2.40 (- 0.60/+ 0.60) Delta= -0.882 E(NOE)= 77.747 ======================================== set-i-atoms A 10 CYT H4' set-j-atoms A 11 ADE H8 R= 2.293 NOE= 4.00 (- 1.00/+ 1.00) Delta= 0.707 E(NOE)= 50.038 NOEPRI: RMS diff. = 0.049, #(violat.> 0.2)= 5 of 928 NOEs NOEPRI: RMS diff. class NIL = 0.049, #(viol.> 0.2)= 5 of 928 NOEs X-PLOR>evaluate ($rms_noe=$result) EVALUATE: symbol $RMS_NOE set to 0.488580E-01 (real) X-PLOR>evaluate ($v_noe=$violations) EVALUATE: symbol $V_NOE set to 5.00000 (real) X-PLOR>print threshold=5 cdih Total number of dihedral angle restraints= 203 overall scale = 800.0000 Number of dihedral angle restraints= 203 Number of violations greater than 5.000: 0 RMS deviation= 0.422 X-PLOR>evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.421546 (real) X-PLOR>evaluate ($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 16.2144, angle 139.035, dihedral 0, improper 16.912, NOE 221.524, c-dihedral 8.79085, planar 9.86272, VdW 173.114, total 585.453 RMSD: bond 3.168553E-03, angle 0.804985, dihedral 0, improper 0.407163, NOE 4.885803E-02, c-dihedral 0.421546 Violations: bond 0, angle 3, dihedral 0, improper 0, NOE 5, c-dihedral 0 Handedness -1, enantiomer discrimination 24118.3:5296.4 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= 469.3135 s X-PLOR: entry time at 17:31:21 16-Aug-96 X-PLOR: exit time at 17:39:17 16-Aug-96