X-PLOR: V3.840 user: on: Alpha/OSF at: 17-Aug-96 11:40:14 Author: Axel T. Brunger Copyright: 1988-96 (Yale University), 1987 (Harvard University) X-PLOR>! refine.inp -- Clean up the output of dgsa.inp using simulated annealing, X-PLOR>! including Van der Waals and electrostatic forces X-PLOR>! Dave Schweisguth , 21 Jul 1996 X-PLOR>! Derived from nmr/refine_gentle.inp X-PLOR> X-PLOR>evaluate ($t=300) ! Temperature for constant-temperature MD EVALUATE: symbol $T set to 300.000 (real) X-PLOR>evaluate ($steps=40000) ! Number of steps of constant-temperature MD EVALUATE: symbol $STEPS set to 40000.0 (real) X-PLOR>evaluate ($timestep=0.0005) ! Time of each MD step EVALUATE: symbol $TIMESTEP set to 0.500000E-03 (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=108600.031219482 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>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 PARRDR> nbonds NBDSET> ctonnb=9.5 NBDSET> ctofnb=10.5 NBDSET> cutnb=11.5 NBDSET> tolerance=0.5 NBDSET> rdie NBDSET> switch NBDSET> vswitch NBDSET> end PARRDR>end X-PLOR> X-PLOR>restraints dihedral scale=800 end X-PLOR> X-PLOR>coordinates @dgsa.pdb ! END in PDB file ASSFIL: file /csb/pbm/0/dcs/ws/xplor/italy2/dgsa.pdb opened. COOR>REMARK 5 FILENAME="/csb/pbm/0/dcs/ws/xplor/italy2/dgsa.pdb" COOR>REMARK 5 DATE:16-Aug-96 20:46:47 created by user: COOR>ATOM 1 P GUA A 1 5.601 -7.682 4.479 1.00 0.00 A COOR>ATOM 2 O1P GUA A 1 4.528 -7.639 5.505 1.00 0.00 A X-PLOR> ! END in PDB file X-PLOR> X-PLOR>flags exclude * include bond angl dihe impr vdw elec noe cdih plan end X-PLOR> X-PLOR>! Intial minimization. X-PLOR> X-PLOR>minimize powell nstep=200 nprint=25 end POWELL: number of degrees of freedom= 2031 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 2090 exclusions and 1650 interactions(1-4) NBONDS: found 63771 intra-atom interactions --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-255.572 grad(E)=3.765 E(BOND)=6.943 E(ANGL)=81.066 | | E(DIHE)=0.000 E(IMPR)=13.266 E(VDW )=-283.186 E(ELEC)=-98.508 | | E(CDIH)=0.082 E(NOE )=15.811 E(PLAN)=8.955 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =-268.027 grad(E)=2.672 E(BOND)=6.251 E(ANGL)=81.356 | | E(DIHE)=0.000 E(IMPR)=11.831 E(VDW )=-291.746 E(ELEC)=-100.682 | | E(CDIH)=0.067 E(NOE )=14.548 E(PLAN)=10.348 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0000 ----------------------- | Etotal =-275.126 grad(E)=2.585 E(BOND)=5.356 E(ANGL)=79.424 | | E(DIHE)=0.000 E(IMPR)=12.331 E(VDW )=-293.308 E(ELEC)=-103.671 | | E(CDIH)=0.093 E(NOE )=14.177 E(PLAN)=10.471 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0001 ----------------------- | Etotal =-280.940 grad(E)=1.939 E(BOND)=5.629 E(ANGL)=78.723 | | E(DIHE)=0.000 E(IMPR)=12.283 E(VDW )=-296.075 E(ELEC)=-108.442 | | E(CDIH)=0.138 E(NOE )=16.164 E(PLAN)=10.640 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0000 ----------------------- | Etotal =-285.211 grad(E)=1.922 E(BOND)=5.319 E(ANGL)=78.829 | | E(DIHE)=0.000 E(IMPR)=12.295 E(VDW )=-296.909 E(ELEC)=-112.070 | | E(CDIH)=0.126 E(NOE )=16.528 E(PLAN)=10.671 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0001 ----------------------- | Etotal =-289.108 grad(E)=2.117 E(BOND)=5.879 E(ANGL)=78.810 | | E(DIHE)=0.000 E(IMPR)=11.845 E(VDW )=-297.034 E(ELEC)=-116.573 | | E(CDIH)=0.126 E(NOE )=17.016 E(PLAN)=10.823 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0000 ----------------------- | Etotal =-292.715 grad(E)=1.934 E(BOND)=5.891 E(ANGL)=79.686 | | E(DIHE)=0.000 E(IMPR)=11.903 E(VDW )=-297.660 E(ELEC)=-120.950 | | E(CDIH)=0.132 E(NOE )=17.166 E(PLAN)=11.115 | ------------------------------------------------------------------------------- NBONDS: found 64273 intra-atom interactions --------------- cycle= 200 ------ stepsize= 0.0001 ----------------------- | Etotal =-296.304 grad(E)=2.835 E(BOND)=6.185 E(ANGL)=80.515 | | E(DIHE)=0.000 E(IMPR)=12.115 E(VDW )=-297.413 E(ELEC)=-126.495 | | E(CDIH)=0.147 E(NOE )=17.072 E(PLAN)=11.569 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR>! Constant temperature SA X-PLOR> X-PLOR>vector do (fbeta=100) (all) ! Coupling to heat bath. SELRPN: 677 atoms have been selected out of 677 X-PLOR>dynamics verlet DYNAmics> iasvel=maxwell DYNAmics> firsttemperature=$t DYNAmics> tbath=$t DYNAmics> tcoup=true DYNAmics> nstep=$steps DYNAmics> timestep=$timestep DYNAmics> nprint=250 DYNAmics> iprfrq=2500 DYNAmics> trajectory=refine.tra DYNAmics> nsavc=200 ! Save trajectory to file. DYNAmics>end ASSFIL: file /csb/pbm/0/dcs/ws/xplor/italy2/refine.tra opened. DYNAMC: number of degrees of freedom= 2031 ASSVEL: velocities assigned at 300.0000 K, SEED= 122025180. ASSVEL: maxwell distribution CENMAS: Information about center of free masses position [A] : -0.05558 0.00823 0.00696 velocity [A/ps] : -0.24934 -0.01447 -0.36965 ang. mom. [amu A/ps] : -12378.24904 -4015.19119 -19648.59935 kin. ener. [Kcal/mol] : 1.60419 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.05558 0.00823 0.00696 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=293.941 E(kin)=590.246 temperature=292.492 | | Etotal =-296.304 grad(E)=2.835 E(BOND)=6.185 E(ANGL)=80.515 | | E(DIHE)=0.000 E(IMPR)=12.115 E(VDW )=-297.413 E(ELEC)=-126.495 | | E(CDIH)=0.147 E(NOE )=17.072 E(PLAN)=11.569 | ------------------------------------------------------------------------------- NBONDS: found 64262 intra-atom interactions NBONDS: found 64272 intra-atom interactions %atoms "A -13 -ADE -HO2'" and "A -14 -ADE -H5' " only 1.48 A apart NBONDS: found 64269 intra-atom interactions NBONDS: found 64272 intra-atom interactions NBONDS: found 64255 intra-atom interactions NBONDS: found 64310 intra-atom interactions NBONDS: found 64275 intra-atom interactions NBONDS: found 64304 intra-atom interactions NBONDS: found 64290 intra-atom interactions NBONDS: found 64323 intra-atom interactions NBONDS: found 64357 intra-atom interactions WRITEC: CORD sets starting from step 200 are written every 200 steps WRITEC: where 677 atoms are "free" %atoms "A -11 -ADE -HO2'" and "A -12 -URI -H5' " only 1.40 A apart NBONDS: found 64443 intra-atom interactions NBONDS: found 64507 intra-atom interactions NBONDS: found 64471 intra-atom interactions --------------- step= 250 at 0.12500 ps -------------------------------- | E(kin)+E(total)=895.134 E(kin)=600.162 temperature=297.406 | | Etotal =294.972 grad(E)=66.180 E(BOND)=194.344 E(ANGL)=366.173 | | E(DIHE)=0.000 E(IMPR)=81.241 E(VDW )=-280.757 E(ELEC)=-129.885 | | E(CDIH)=1.756 E(NOE )=50.077 E(PLAN)=12.024 | ------------------------------------------------------------------------------- NBONDS: found 64544 intra-atom interactions NBONDS: found 64547 intra-atom interactions NBONDS: found 64557 intra-atom interactions NBONDS: found 64614 intra-atom interactions NBONDS: found 64597 intra-atom interactions NBONDS: found 64608 intra-atom interactions NBONDS: found 64657 intra-atom interactions NBONDS: found 64704 intra-atom interactions NBONDS: found 64727 intra-atom interactions NBONDS: found 64810 intra-atom interactions NBONDS: found 64794 intra-atom interactions NBONDS: found 64789 intra-atom interactions --------------- step= 500 at 0.25000 ps -------------------------------- | E(kin)+E(total)=904.161 E(kin)=613.780 temperature=304.154 | | Etotal =290.381 grad(E)=64.400 E(BOND)=211.169 E(ANGL)=335.501 | | E(DIHE)=0.000 E(IMPR)=86.726 E(VDW )=-280.248 E(ELEC)=-135.393 | | E(CDIH)=1.045 E(NOE )=57.897 E(PLAN)=13.685 | ------------------------------------------------------------------------------- NBONDS: found 64736 intra-atom interactions NBONDS: found 64697 intra-atom interactions NBONDS: found 64645 intra-atom interactions NBONDS: found 64603 intra-atom interactions NBONDS: found 64533 intra-atom interactions NBONDS: found 64560 intra-atom interactions NBONDS: found 64501 intra-atom interactions NBONDS: found 64552 intra-atom interactions NBONDS: found 64627 intra-atom interactions NBONDS: found 64656 intra-atom interactions --------------- step= 750 at 0.37500 ps -------------------------------- | E(kin)+E(total)=890.786 E(kin)=597.527 temperature=296.100 | | Etotal =293.259 grad(E)=66.134 E(BOND)=197.903 E(ANGL)=355.443 | | E(DIHE)=0.000 E(IMPR)=82.836 E(VDW )=-276.283 E(ELEC)=-133.580 | | E(CDIH)=0.643 E(NOE )=52.394 E(PLAN)=13.903 | ------------------------------------------------------------------------------- NBONDS: found 64656 intra-atom interactions NBONDS: found 64618 intra-atom interactions NBONDS: found 64654 intra-atom interactions NBONDS: found 64698 intra-atom interactions NBONDS: found 64789 intra-atom interactions NBONDS: found 64928 intra-atom interactions NBONDS: found 64967 intra-atom interactions NBONDS: found 64939 intra-atom interactions NBONDS: found 64901 intra-atom interactions --------------- step= 1000 at 0.50000 ps -------------------------------- | E(kin)+E(total)=877.213 E(kin)=594.880 temperature=294.788 | | Etotal =282.332 grad(E)=65.789 E(BOND)=216.853 E(ANGL)=350.632 | | E(DIHE)=0.000 E(IMPR)=73.891 E(VDW )=-275.154 E(ELEC)=-145.704 | | E(CDIH)=0.278 E(NOE )=48.843 E(PLAN)=12.693 | ------------------------------------------------------------------------------- NBONDS: found 64836 intra-atom interactions NBONDS: found 64735 intra-atom interactions NBONDS: found 64654 intra-atom interactions NBONDS: found 64585 intra-atom interactions NBONDS: found 64426 intra-atom interactions NBONDS: found 64327 intra-atom interactions NBONDS: found 64288 intra-atom interactions NBONDS: found 64261 intra-atom interactions NBONDS: found 64214 intra-atom interactions NBONDS: found 64144 intra-atom interactions --------------- step= 1250 at 0.62500 ps -------------------------------- | E(kin)+E(total)=875.887 E(kin)=603.252 temperature=298.937 | | Etotal =272.635 grad(E)=63.225 E(BOND)=206.497 E(ANGL)=327.741 | | E(DIHE)=0.000 E(IMPR)=86.925 E(VDW )=-284.556 E(ELEC)=-133.839 | | E(CDIH)=0.944 E(NOE )=55.588 E(PLAN)=13.334 | ------------------------------------------------------------------------------- NBONDS: found 64118 intra-atom interactions NBONDS: found 64024 intra-atom interactions NBONDS: found 64093 intra-atom interactions NBONDS: found 64130 intra-atom interactions NBONDS: found 64167 intra-atom interactions NBONDS: found 64342 intra-atom interactions NBONDS: found 64361 intra-atom interactions NBONDS: found 64419 intra-atom interactions NBONDS: found 64404 intra-atom interactions NBONDS: found 64442 intra-atom interactions --------------- step= 1500 at 0.75000 ps -------------------------------- | E(kin)+E(total)=862.179 E(kin)=610.681 temperature=302.618 | | Etotal =251.497 grad(E)=63.489 E(BOND)=202.882 E(ANGL)=327.740 | | E(DIHE)=0.000 E(IMPR)=98.195 E(VDW )=-289.048 E(ELEC)=-139.556 | | E(CDIH)=0.866 E(NOE )=35.112 E(PLAN)=15.306 | ------------------------------------------------------------------------------- NBONDS: found 64517 intra-atom interactions NBONDS: found 64501 intra-atom interactions NBONDS: found 64462 intra-atom interactions NBONDS: found 64440 intra-atom interactions NBONDS: found 64375 intra-atom interactions NBONDS: found 64352 intra-atom interactions NBONDS: found 64280 intra-atom interactions NBONDS: found 64232 intra-atom interactions --------------- step= 1750 at 0.87500 ps -------------------------------- | E(kin)+E(total)=880.343 E(kin)=599.577 temperature=297.116 | | Etotal =280.766 grad(E)=64.171 E(BOND)=213.408 E(ANGL)=348.022 | | E(DIHE)=0.000 E(IMPR)=78.305 E(VDW )=-294.078 E(ELEC)=-131.758 | | E(CDIH)=0.432 E(NOE )=51.200 E(PLAN)=15.235 | ------------------------------------------------------------------------------- NBONDS: found 64232 intra-atom interactions NBONDS: found 64223 intra-atom interactions NBONDS: found 64221 intra-atom interactions NBONDS: found 64261 intra-atom interactions NBONDS: found 64306 intra-atom interactions NBONDS: found 64336 intra-atom interactions NBONDS: found 64328 intra-atom interactions NBONDS: found 64316 intra-atom interactions --------------- step= 2000 at 1.00000 ps -------------------------------- | E(kin)+E(total)=875.058 E(kin)=601.217 temperature=297.928 | | Etotal =273.841 grad(E)=66.096 E(BOND)=209.856 E(ANGL)=326.944 | | E(DIHE)=0.000 E(IMPR)=96.532 E(VDW )=-292.590 E(ELEC)=-130.764 | | E(CDIH)=1.089 E(NOE )=51.639 E(PLAN)=11.135 | ------------------------------------------------------------------------------- NBONDS: found 64304 intra-atom interactions NBONDS: found 64256 intra-atom interactions NBONDS: found 64210 intra-atom interactions NBONDS: found 64122 intra-atom interactions NBONDS: found 64063 intra-atom interactions NBONDS: found 64042 intra-atom interactions NBONDS: found 64062 intra-atom interactions NBONDS: found 64130 intra-atom interactions --------------- step= 2250 at 1.12500 ps -------------------------------- | E(kin)+E(total)=877.422 E(kin)=598.117 temperature=296.392 | | Etotal =279.305 grad(E)=63.958 E(BOND)=201.773 E(ANGL)=340.969 | | E(DIHE)=0.000 E(IMPR)=93.646 E(VDW )=-285.330 E(ELEC)=-134.580 | | E(CDIH)=0.864 E(NOE )=46.904 E(PLAN)=15.058 | ------------------------------------------------------------------------------- NBONDS: found 64197 intra-atom interactions NBONDS: found 64292 intra-atom interactions NBONDS: found 64373 intra-atom interactions NBONDS: found 64420 intra-atom interactions NBONDS: found 64482 intra-atom interactions NBONDS: found 64436 intra-atom interactions NBONDS: found 64362 intra-atom interactions NBONDS: found 64349 intra-atom interactions --------------- step= 2500 at 1.25000 ps -------------------------------- | E(kin)+E(total)=879.805 E(kin)=594.476 temperature=294.588 | | Etotal =285.328 grad(E)=64.933 E(BOND)=205.672 E(ANGL)=347.853 | | E(DIHE)=0.000 E(IMPR)=88.913 E(VDW )=-288.836 E(ELEC)=-130.679 | | E(CDIH)=0.993 E(NOE )=46.799 E(PLAN)=14.614 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=875.532 E(kin)=603.266 temperature=298.944 | | Etotal =272.266 grad(E)=63.529 E(BOND)=202.012 E(ANGL)=337.095 | | E(DIHE)=0.000 E(IMPR)=84.807 E(VDW )=-285.082 E(ELEC)=-134.866 | | E(CDIH)=1.504 E(NOE )=52.039 E(PLAN)=14.757 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=41.089 E(kin)=21.890 temperature=10.847 | | Etotal =28.982 grad(E)=1.774 E(BOND)=12.016 E(ANGL)=15.111 | | E(DIHE)=0.000 E(IMPR)=6.804 E(VDW )=5.730 E(ELEC)=6.625 | | E(CDIH)=1.046 E(NOE )=6.988 E(PLAN)=2.307 | ------------------------------------------------------------------------------- NBONDS: found 64252 intra-atom interactions NBONDS: found 64130 intra-atom interactions NBONDS: found 64160 intra-atom interactions NBONDS: found 64165 intra-atom interactions NBONDS: found 64135 intra-atom interactions NBONDS: found 64174 intra-atom interactions NBONDS: found 64069 intra-atom interactions --------------- step= 2750 at 1.37500 ps -------------------------------- | E(kin)+E(total)=895.102 E(kin)=621.049 temperature=307.756 | | Etotal =274.053 grad(E)=64.781 E(BOND)=201.413 E(ANGL)=344.351 | | E(DIHE)=0.000 E(IMPR)=88.013 E(VDW )=-286.701 E(ELEC)=-133.395 | | E(CDIH)=0.292 E(NOE )=41.752 E(PLAN)=18.328 | ------------------------------------------------------------------------------- NBONDS: found 64109 intra-atom interactions NBONDS: found 64052 intra-atom interactions NBONDS: found 64030 intra-atom interactions NBONDS: found 63989 intra-atom interactions NBONDS: found 63929 intra-atom interactions NBONDS: found 63776 intra-atom interactions --------------- step= 3000 at 1.50000 ps -------------------------------- | E(kin)+E(total)=872.940 E(kin)=611.167 temperature=302.859 | | Etotal =261.773 grad(E)=63.005 E(BOND)=191.287 E(ANGL)=343.501 | | E(DIHE)=0.000 E(IMPR)=83.354 E(VDW )=-288.187 E(ELEC)=-135.657 | | E(CDIH)=1.381 E(NOE )=53.010 E(PLAN)=13.085 | ------------------------------------------------------------------------------- NBONDS: found 63674 intra-atom interactions NBONDS: found 63608 intra-atom interactions NBONDS: found 63597 intra-atom interactions NBONDS: found 63575 intra-atom interactions NBONDS: found 63535 intra-atom interactions NBONDS: found 63464 intra-atom interactions NBONDS: found 63453 intra-atom interactions NBONDS: found 63447 intra-atom interactions --------------- step= 3250 at 1.62500 ps -------------------------------- | E(kin)+E(total)=887.008 E(kin)=595.952 temperature=295.319 | | Etotal =291.056 grad(E)=65.133 E(BOND)=204.897 E(ANGL)=359.693 | | E(DIHE)=0.000 E(IMPR)=81.900 E(VDW )=-288.194 E(ELEC)=-137.908 | | E(CDIH)=1.189 E(NOE )=52.437 E(PLAN)=17.041 | ------------------------------------------------------------------------------- NBONDS: found 63481 intra-atom interactions NBONDS: found 63564 intra-atom interactions NBONDS: found 63602 intra-atom interactions NBONDS: found 63685 intra-atom interactions NBONDS: found 63739 intra-atom interactions NBONDS: found 63747 intra-atom interactions NBONDS: found 63761 intra-atom interactions --------------- step= 3500 at 1.75000 ps -------------------------------- | E(kin)+E(total)=894.034 E(kin)=606.640 temperature=300.615 | | Etotal =287.394 grad(E)=63.949 E(BOND)=209.313 E(ANGL)=335.256 | | E(DIHE)=0.000 E(IMPR)=97.075 E(VDW )=-283.763 E(ELEC)=-136.701 | | E(CDIH)=3.040 E(NOE )=49.057 E(PLAN)=14.117 | ------------------------------------------------------------------------------- NBONDS: found 63715 intra-atom interactions NBONDS: found 63695 intra-atom interactions NBONDS: found 63660 intra-atom interactions NBONDS: found 63644 intra-atom interactions NBONDS: found 63654 intra-atom interactions NBONDS: found 63606 intra-atom interactions --------------- step= 3750 at 1.87500 ps -------------------------------- | E(kin)+E(total)=889.648 E(kin)=613.163 temperature=303.848 | | Etotal =276.485 grad(E)=65.694 E(BOND)=195.962 E(ANGL)=338.915 | | E(DIHE)=0.000 E(IMPR)=94.187 E(VDW )=-287.499 E(ELEC)=-143.034 | | E(CDIH)=0.250 E(NOE )=58.410 E(PLAN)=19.292 | ------------------------------------------------------------------------------- NBONDS: found 63634 intra-atom interactions NBONDS: found 63685 intra-atom interactions NBONDS: found 63695 intra-atom interactions NBONDS: found 63704 intra-atom interactions NBONDS: found 63685 intra-atom interactions NBONDS: found 63765 intra-atom interactions --------------- step= 4000 at 2.00000 ps -------------------------------- | E(kin)+E(total)=873.924 E(kin)=620.126 temperature=307.298 | | Etotal =253.798 grad(E)=65.128 E(BOND)=216.997 E(ANGL)=308.588 | | E(DIHE)=0.000 E(IMPR)=92.104 E(VDW )=-290.555 E(ELEC)=-137.490 | | E(CDIH)=1.011 E(NOE )=49.353 E(PLAN)=13.790 | ------------------------------------------------------------------------------- NBONDS: found 63769 intra-atom interactions NBONDS: found 63816 intra-atom interactions NBONDS: found 63817 intra-atom interactions NBONDS: found 63840 intra-atom interactions NBONDS: found 63895 intra-atom interactions NBONDS: found 63924 intra-atom interactions NBONDS: found 63971 intra-atom interactions NBONDS: found 63970 intra-atom interactions NBONDS: found 63980 intra-atom interactions --------------- step= 4250 at 2.12500 ps -------------------------------- | E(kin)+E(total)=860.528 E(kin)=619.373 temperature=306.925 | | Etotal =241.155 grad(E)=62.839 E(BOND)=178.375 E(ANGL)=328.151 | | E(DIHE)=0.000 E(IMPR)=92.449 E(VDW )=-291.111 E(ELEC)=-142.145 | | E(CDIH)=2.312 E(NOE )=57.631 E(PLAN)=15.494 | ------------------------------------------------------------------------------- NBONDS: found 64025 intra-atom interactions NBONDS: found 64016 intra-atom interactions NBONDS: found 64056 intra-atom interactions NBONDS: found 64126 intra-atom interactions NBONDS: found 64182 intra-atom interactions NBONDS: found 64184 intra-atom interactions NBONDS: found 64231 intra-atom interactions --------------- step= 4500 at 2.25000 ps -------------------------------- | E(kin)+E(total)=900.102 E(kin)=616.628 temperature=305.565 | | Etotal =283.474 grad(E)=64.383 E(BOND)=197.395 E(ANGL)=334.437 | | E(DIHE)=0.000 E(IMPR)=99.468 E(VDW )=-292.438 E(ELEC)=-128.141 | | E(CDIH)=0.270 E(NOE )=57.760 E(PLAN)=14.724 | ------------------------------------------------------------------------------- NBONDS: found 64246 intra-atom interactions NBONDS: found 64206 intra-atom interactions NBONDS: found 64240 intra-atom interactions NBONDS: found 64362 intra-atom interactions NBONDS: found 64449 intra-atom interactions NBONDS: found 64486 intra-atom interactions NBONDS: found 64437 intra-atom interactions NBONDS: found 64266 intra-atom interactions --------------- step= 4750 at 2.37500 ps -------------------------------- | E(kin)+E(total)=876.674 E(kin)=601.413 temperature=298.026 | | Etotal =275.261 grad(E)=64.381 E(BOND)=200.773 E(ANGL)=344.050 | | E(DIHE)=0.000 E(IMPR)=83.974 E(VDW )=-285.590 E(ELEC)=-133.812 | | E(CDIH)=1.384 E(NOE )=51.527 E(PLAN)=12.956 | ------------------------------------------------------------------------------- NBONDS: found 64075 intra-atom interactions NBONDS: found 63900 intra-atom interactions NBONDS: found 63677 intra-atom interactions NBONDS: found 63639 intra-atom interactions NBONDS: found 63584 intra-atom interactions NBONDS: found 63567 intra-atom interactions --------------- step= 5000 at 2.50000 ps -------------------------------- | E(kin)+E(total)=874.662 E(kin)=600.586 temperature=297.615 | | Etotal =274.077 grad(E)=64.263 E(BOND)=204.246 E(ANGL)=331.506 | | E(DIHE)=0.000 E(IMPR)=99.463 E(VDW )=-293.467 E(ELEC)=-129.645 | | E(CDIH)=1.146 E(NOE )=43.278 E(PLAN)=17.549 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=880.884 E(kin)=605.491 temperature=300.046 | | Etotal =275.392 grad(E)=64.946 E(BOND)=204.768 E(ANGL)=338.058 | | E(DIHE)=0.000 E(IMPR)=91.121 E(VDW )=-289.498 E(ELEC)=-136.130 | | E(CDIH)=1.763 E(NOE )=49.349 E(PLAN)=15.960 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=12.571 E(kin)=12.232 temperature=6.062 | | Etotal =17.091 grad(E)=1.250 E(BOND)=9.741 E(ANGL)=11.276 | | E(DIHE)=0.000 E(IMPR)=6.420 E(VDW )=5.177 E(ELEC)=4.808 | | E(CDIH)=1.144 E(NOE )=5.843 E(PLAN)=2.004 | ------------------------------------------------------------------------------- --------------- averages for last 5000 steps ----------------------------- | E(kin)+E(total)=878.208 E(kin)=604.379 temperature=299.495 | | Etotal =273.829 grad(E)=64.238 E(BOND)=203.390 E(ANGL)=337.577 | | E(DIHE)=0.000 E(IMPR)=87.964 E(VDW )=-287.290 E(ELEC)=-135.498 | | E(CDIH)=1.634 E(NOE )=50.694 E(PLAN)=15.359 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 5000 steps ----------------------- | E(kin)+E(total)=30.502 E(kin)=17.766 temperature=8.804 | | Etotal =23.843 grad(E)=1.690 E(BOND)=11.024 E(ANGL)=13.340 | | E(DIHE)=0.000 E(IMPR)=7.330 E(VDW )=5.890 E(ELEC)=5.823 | | E(CDIH)=1.104 E(NOE )=6.580 E(PLAN)=2.243 | ------------------------------------------------------------------------------- NBONDS: found 63487 intra-atom interactions NBONDS: found 63444 intra-atom interactions NBONDS: found 63387 intra-atom interactions NBONDS: found 63321 intra-atom interactions NBONDS: found 63271 intra-atom interactions NBONDS: found 63230 intra-atom interactions NBONDS: found 63208 intra-atom interactions NBONDS: found 63218 intra-atom interactions --------------- step= 5250 at 2.62500 ps -------------------------------- | E(kin)+E(total)=895.424 E(kin)=600.668 temperature=297.656 | | Etotal =294.756 grad(E)=65.437 E(BOND)=208.310 E(ANGL)=340.288 | | E(DIHE)=0.000 E(IMPR)=92.527 E(VDW )=-290.250 E(ELEC)=-136.330 | | E(CDIH)=3.936 E(NOE )=60.515 E(PLAN)=15.761 | ------------------------------------------------------------------------------- NBONDS: found 63210 intra-atom interactions NBONDS: found 63240 intra-atom interactions NBONDS: found 63252 intra-atom interactions NBONDS: found 63206 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H3' " only 1.47 A apart NBONDS: found 63149 intra-atom interactions NBONDS: found 63120 intra-atom interactions NBONDS: found 63025 intra-atom interactions NBONDS: found 63006 intra-atom interactions --------------- step= 5500 at 2.75000 ps -------------------------------- | E(kin)+E(total)=874.403 E(kin)=593.162 temperature=293.937 | | Etotal =281.240 grad(E)=65.503 E(BOND)=213.621 E(ANGL)=331.960 | | E(DIHE)=0.000 E(IMPR)=84.351 E(VDW )=-290.386 E(ELEC)=-130.819 | | E(CDIH)=0.443 E(NOE )=57.456 E(PLAN)=14.614 | ------------------------------------------------------------------------------- NBONDS: found 62990 intra-atom interactions NBONDS: found 62988 intra-atom interactions NBONDS: found 62965 intra-atom interactions NBONDS: found 62948 intra-atom interactions NBONDS: found 62886 intra-atom interactions NBONDS: found 62909 intra-atom interactions NBONDS: found 62909 intra-atom interactions NBONDS: found 62950 intra-atom interactions NBONDS: found 62945 intra-atom interactions --------------- step= 5750 at 2.87500 ps -------------------------------- | E(kin)+E(total)=903.346 E(kin)=612.539 temperature=303.539 | | Etotal =290.808 grad(E)=67.141 E(BOND)=211.814 E(ANGL)=336.666 | | E(DIHE)=0.000 E(IMPR)=91.642 E(VDW )=-275.811 E(ELEC)=-135.633 | | E(CDIH)=0.954 E(NOE )=45.702 E(PLAN)=15.475 | ------------------------------------------------------------------------------- NBONDS: found 63016 intra-atom interactions NBONDS: found 63003 intra-atom interactions NBONDS: found 63014 intra-atom interactions NBONDS: found 63033 intra-atom interactions NBONDS: found 62992 intra-atom interactions NBONDS: found 62938 intra-atom interactions NBONDS: found 62953 intra-atom interactions NBONDS: found 63000 intra-atom interactions --------------- step= 6000 at 3.00000 ps -------------------------------- | E(kin)+E(total)=883.245 E(kin)=619.050 temperature=306.765 | | Etotal =264.196 grad(E)=64.923 E(BOND)=204.944 E(ANGL)=352.488 | | E(DIHE)=0.000 E(IMPR)=78.971 E(VDW )=-281.225 E(ELEC)=-141.381 | | E(CDIH)=3.906 E(NOE )=32.173 E(PLAN)=14.320 | ------------------------------------------------------------------------------- NBONDS: found 63042 intra-atom interactions NBONDS: found 63044 intra-atom interactions NBONDS: found 63077 intra-atom interactions NBONDS: found 63144 intra-atom interactions NBONDS: found 63200 intra-atom interactions NBONDS: found 63207 intra-atom interactions NBONDS: found 63282 intra-atom interactions NBONDS: found 63326 intra-atom interactions NBONDS: found 63361 intra-atom interactions --------------- step= 6250 at 3.12500 ps -------------------------------- | E(kin)+E(total)=877.312 E(kin)=582.182 temperature=288.496 | | Etotal =295.130 grad(E)=66.385 E(BOND)=208.134 E(ANGL)=363.402 | | E(DIHE)=0.000 E(IMPR)=97.107 E(VDW )=-287.415 E(ELEC)=-150.058 | | E(CDIH)=1.319 E(NOE )=45.122 E(PLAN)=17.519 | ------------------------------------------------------------------------------- %atoms "A -11 -ADE -HO2'" and "A -12 -URI -H5' " only 1.49 A apart NBONDS: found 63395 intra-atom interactions NBONDS: found 63417 intra-atom interactions NBONDS: found 63356 intra-atom interactions NBONDS: found 63287 intra-atom interactions NBONDS: found 63283 intra-atom interactions NBONDS: found 63220 intra-atom interactions NBONDS: found 63204 intra-atom interactions NBONDS: found 63212 intra-atom interactions NBONDS: found 63241 intra-atom interactions NBONDS: found 63255 intra-atom interactions --------------- step= 6500 at 3.25000 ps -------------------------------- | E(kin)+E(total)=879.734 E(kin)=611.637 temperature=303.092 | | Etotal =268.098 grad(E)=64.337 E(BOND)=199.215 E(ANGL)=332.100 | | E(DIHE)=0.000 E(IMPR)=91.365 E(VDW )=-287.830 E(ELEC)=-137.341 | | E(CDIH)=1.834 E(NOE )=53.684 E(PLAN)=15.070 | ------------------------------------------------------------------------------- NBONDS: found 63285 intra-atom interactions NBONDS: found 63379 intra-atom interactions %atoms "A -11 -ADE -HO2'" and "A -12 -URI -H5' " only 1.49 A apart NBONDS: found 63373 intra-atom interactions NBONDS: found 63465 intra-atom interactions %atoms "A -1 -GUA -H5T " and "A -1 -GUA -H8 " only 1.47 A apart NBONDS: found 63452 intra-atom interactions NBONDS: found 63428 intra-atom interactions NBONDS: found 63399 intra-atom interactions NBONDS: found 63433 intra-atom interactions NBONDS: found 63406 intra-atom interactions NBONDS: found 63422 intra-atom interactions --------------- step= 6750 at 3.37500 ps -------------------------------- | E(kin)+E(total)=887.706 E(kin)=617.931 temperature=306.211 | | Etotal =269.776 grad(E)=65.887 E(BOND)=190.985 E(ANGL)=329.769 | | E(DIHE)=0.000 E(IMPR)=109.224 E(VDW )=-288.128 E(ELEC)=-142.421 | | E(CDIH)=0.019 E(NOE )=56.054 E(PLAN)=14.273 | ------------------------------------------------------------------------------- NBONDS: found 63483 intra-atom interactions NBONDS: found 63564 intra-atom interactions NBONDS: found 63573 intra-atom interactions %atoms "A -1 -GUA -H5T " and "A -1 -GUA -H8 " only 1.37 A apart NBONDS: found 63716 intra-atom interactions NBONDS: found 63757 intra-atom interactions NBONDS: found 63813 intra-atom interactions NBONDS: found 63857 intra-atom interactions NBONDS: found 63920 intra-atom interactions NBONDS: found 63949 intra-atom interactions NBONDS: found 63986 intra-atom interactions NBONDS: found 64052 intra-atom interactions --------------- step= 7000 at 3.50000 ps -------------------------------- | E(kin)+E(total)=883.727 E(kin)=595.355 temperature=295.024 | | Etotal =288.372 grad(E)=65.705 E(BOND)=219.276 E(ANGL)=334.938 | | E(DIHE)=0.000 E(IMPR)=87.179 E(VDW )=-286.358 E(ELEC)=-138.358 | | E(CDIH)=5.345 E(NOE )=53.032 E(PLAN)=13.317 | ------------------------------------------------------------------------------- %atoms "A -1 -GUA -H5T " and "A -1 -GUA -H8 " only 1.48 A apart NBONDS: found 64157 intra-atom interactions NBONDS: found 64174 intra-atom interactions NBONDS: found 64253 intra-atom interactions NBONDS: found 64288 intra-atom interactions NBONDS: found 64296 intra-atom interactions NBONDS: found 64368 intra-atom interactions NBONDS: found 64399 intra-atom interactions NBONDS: found 64513 intra-atom interactions NBONDS: found 64502 intra-atom interactions NBONDS: found 64366 intra-atom interactions --------------- step= 7250 at 3.62500 ps -------------------------------- | E(kin)+E(total)=873.290 E(kin)=616.832 temperature=305.666 | | Etotal =256.458 grad(E)=63.315 E(BOND)=208.129 E(ANGL)=339.973 | | E(DIHE)=0.000 E(IMPR)=74.094 E(VDW )=-288.111 E(ELEC)=-139.910 | | E(CDIH)=0.137 E(NOE )=46.254 E(PLAN)=15.893 | ------------------------------------------------------------------------------- NBONDS: found 64280 intra-atom interactions NBONDS: found 64311 intra-atom interactions NBONDS: found 64305 intra-atom interactions NBONDS: found 64339 intra-atom interactions NBONDS: found 64350 intra-atom interactions NBONDS: found 64384 intra-atom interactions NBONDS: found 64464 intra-atom interactions NBONDS: found 64543 intra-atom interactions --------------- step= 7500 at 3.75000 ps -------------------------------- | E(kin)+E(total)=878.092 E(kin)=616.257 temperature=305.381 | | Etotal =261.835 grad(E)=65.877 E(BOND)=207.260 E(ANGL)=334.462 | | E(DIHE)=0.000 E(IMPR)=91.463 E(VDW )=-287.204 E(ELEC)=-139.156 | | E(CDIH)=0.549 E(NOE )=36.738 E(PLAN)=17.724 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=880.827 E(kin)=605.466 temperature=300.034 | | Etotal =275.361 grad(E)=65.250 E(BOND)=204.919 E(ANGL)=343.371 | | E(DIHE)=0.000 E(IMPR)=87.785 E(VDW )=-286.643 E(ELEC)=-138.373 | | E(CDIH)=1.569 E(NOE )=47.155 E(PLAN)=15.579 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=10.573 E(kin)=12.079 temperature=5.986 | | Etotal =15.605 grad(E)=1.359 E(BOND)=9.773 E(ANGL)=13.136 | | E(DIHE)=0.000 E(IMPR)=6.494 E(VDW )=4.721 E(ELEC)=4.964 | | E(CDIH)=1.230 E(NOE )=6.026 E(PLAN)=1.627 | ------------------------------------------------------------------------------- --------------- averages for last 7500 steps ----------------------------- | E(kin)+E(total)=879.081 E(kin)=604.741 temperature=299.675 | | Etotal =274.340 grad(E)=64.575 E(BOND)=203.900 E(ANGL)=339.508 | | E(DIHE)=0.000 E(IMPR)=87.904 E(VDW )=-287.074 E(ELEC)=-136.457 | | E(CDIH)=1.612 E(NOE )=49.514 E(PLAN)=15.432 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 7500 steps ----------------------- | E(kin)+E(total)=25.671 E(kin)=16.103 temperature=7.980 | | Etotal =21.463 grad(E)=1.658 E(BOND)=10.648 E(ANGL)=13.551 | | E(DIHE)=0.000 E(IMPR)=7.063 E(VDW )=5.536 E(ELEC)=5.714 | | E(CDIH)=1.148 E(NOE )=6.615 E(PLAN)=2.061 | ------------------------------------------------------------------------------- NBONDS: found 64550 intra-atom interactions NBONDS: found 64567 intra-atom interactions NBONDS: found 64556 intra-atom interactions NBONDS: found 64590 intra-atom interactions NBONDS: found 64575 intra-atom interactions NBONDS: found 64561 intra-atom interactions NBONDS: found 64499 intra-atom interactions NBONDS: found 64460 intra-atom interactions NBONDS: found 64417 intra-atom interactions --------------- step= 7750 at 3.87500 ps -------------------------------- | E(kin)+E(total)=873.632 E(kin)=609.672 temperature=302.118 | | Etotal =263.960 grad(E)=64.365 E(BOND)=205.137 E(ANGL)=343.866 | | E(DIHE)=0.000 E(IMPR)=86.733 E(VDW )=-290.197 E(ELEC)=-142.411 | | E(CDIH)=3.480 E(NOE )=40.471 E(PLAN)=16.881 | ------------------------------------------------------------------------------- NBONDS: found 64345 intra-atom interactions NBONDS: found 64283 intra-atom interactions NBONDS: found 64247 intra-atom interactions NBONDS: found 64249 intra-atom interactions NBONDS: found 64208 intra-atom interactions NBONDS: found 64243 intra-atom interactions NBONDS: found 64237 intra-atom interactions NBONDS: found 64228 intra-atom interactions NBONDS: found 64241 intra-atom interactions NBONDS: found 64283 intra-atom interactions NBONDS: found 64295 intra-atom interactions --------------- step= 8000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=863.876 E(kin)=583.836 temperature=289.315 | | Etotal =280.040 grad(E)=66.828 E(BOND)=208.612 E(ANGL)=346.702 | | E(DIHE)=0.000 E(IMPR)=90.391 E(VDW )=-298.137 E(ELEC)=-137.445 | | E(CDIH)=0.130 E(NOE )=57.733 E(PLAN)=12.054 | ------------------------------------------------------------------------------- NBONDS: found 64360 intra-atom interactions NBONDS: found 64354 intra-atom interactions NBONDS: found 64410 intra-atom interactions NBONDS: found 64382 intra-atom interactions NBONDS: found 64416 intra-atom interactions NBONDS: found 64414 intra-atom interactions NBONDS: found 64354 intra-atom interactions NBONDS: found 64299 intra-atom interactions NBONDS: found 64289 intra-atom interactions NBONDS: found 64295 intra-atom interactions NBONDS: found 64229 intra-atom interactions NBONDS: found 64199 intra-atom interactions NBONDS: found 64159 intra-atom interactions --------------- step= 8250 at 4.12500 ps -------------------------------- | E(kin)+E(total)=879.239 E(kin)=599.445 temperature=297.050 | | Etotal =279.795 grad(E)=67.699 E(BOND)=211.357 E(ANGL)=348.376 | | E(DIHE)=0.000 E(IMPR)=91.719 E(VDW )=-284.191 E(ELEC)=-149.864 | | E(CDIH)=2.353 E(NOE )=45.315 E(PLAN)=14.730 | ------------------------------------------------------------------------------- NBONDS: found 64136 intra-atom interactions NBONDS: found 64086 intra-atom interactions NBONDS: found 63985 intra-atom interactions NBONDS: found 63990 intra-atom interactions NBONDS: found 63948 intra-atom interactions NBONDS: found 63886 intra-atom interactions NBONDS: found 63877 intra-atom interactions NBONDS: found 63839 intra-atom interactions NBONDS: found 63817 intra-atom interactions NBONDS: found 63893 intra-atom interactions --------------- step= 8500 at 4.25000 ps -------------------------------- | E(kin)+E(total)=875.807 E(kin)=604.664 temperature=299.636 | | Etotal =271.143 grad(E)=65.191 E(BOND)=197.823 E(ANGL)=354.506 | | E(DIHE)=0.000 E(IMPR)=89.709 E(VDW )=-291.737 E(ELEC)=-140.836 | | E(CDIH)=1.797 E(NOE )=48.187 E(PLAN)=11.695 | ------------------------------------------------------------------------------- NBONDS: found 63874 intra-atom interactions NBONDS: found 63869 intra-atom interactions NBONDS: found 63834 intra-atom interactions NBONDS: found 63828 intra-atom interactions NBONDS: found 63750 intra-atom interactions NBONDS: found 63666 intra-atom interactions NBONDS: found 63616 intra-atom interactions NBONDS: found 63569 intra-atom interactions NBONDS: found 63538 intra-atom interactions NBONDS: found 63547 intra-atom interactions NBONDS: found 63543 intra-atom interactions --------------- step= 8750 at 4.37500 ps -------------------------------- | E(kin)+E(total)=867.934 E(kin)=600.084 temperature=297.367 | | Etotal =267.850 grad(E)=65.381 E(BOND)=212.100 E(ANGL)=349.432 | | E(DIHE)=0.000 E(IMPR)=86.817 E(VDW )=-293.038 E(ELEC)=-141.571 | | E(CDIH)=2.081 E(NOE )=38.057 E(PLAN)=13.972 | ------------------------------------------------------------------------------- NBONDS: found 63533 intra-atom interactions NBONDS: found 63565 intra-atom interactions NBONDS: found 63583 intra-atom interactions NBONDS: found 63554 intra-atom interactions NBONDS: found 63541 intra-atom interactions NBONDS: found 63517 intra-atom interactions NBONDS: found 63520 intra-atom interactions NBONDS: found 63546 intra-atom interactions NBONDS: found 63534 intra-atom interactions NBONDS: found 63553 intra-atom interactions --------------- step= 9000 at 4.50000 ps -------------------------------- | E(kin)+E(total)=867.662 E(kin)=603.130 temperature=298.876 | | Etotal =264.532 grad(E)=67.098 E(BOND)=213.507 E(ANGL)=344.303 | | E(DIHE)=0.000 E(IMPR)=91.646 E(VDW )=-292.320 E(ELEC)=-155.989 | | E(CDIH)=2.040 E(NOE )=48.532 E(PLAN)=12.812 | ------------------------------------------------------------------------------- %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.49 A apart NBONDS: found 63530 intra-atom interactions %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.50 A apart NBONDS: found 63481 intra-atom interactions %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.46 A apart NBONDS: found 63513 intra-atom interactions NBONDS: found 63489 intra-atom interactions NBONDS: found 63479 intra-atom interactions NBONDS: found 63426 intra-atom interactions NBONDS: found 63330 intra-atom interactions NBONDS: found 63291 intra-atom interactions NBONDS: found 63321 intra-atom interactions NBONDS: found 63288 intra-atom interactions NBONDS: found 63305 intra-atom interactions NBONDS: found 63294 intra-atom interactions NBONDS: found 63275 intra-atom interactions NBONDS: found 63283 intra-atom interactions --------------- step= 9250 at 4.62500 ps -------------------------------- | E(kin)+E(total)=890.431 E(kin)=614.318 temperature=304.420 | | Etotal =276.113 grad(E)=66.289 E(BOND)=201.659 E(ANGL)=355.395 | | E(DIHE)=0.000 E(IMPR)=88.153 E(VDW )=-284.077 E(ELEC)=-138.713 | | E(CDIH)=0.761 E(NOE )=41.525 E(PLAN)=11.411 | ------------------------------------------------------------------------------- NBONDS: found 63280 intra-atom interactions NBONDS: found 63256 intra-atom interactions NBONDS: found 63250 intra-atom interactions NBONDS: found 63254 intra-atom interactions NBONDS: found 63250 intra-atom interactions NBONDS: found 63261 intra-atom interactions NBONDS: found 63243 intra-atom interactions NBONDS: found 63276 intra-atom interactions NBONDS: found 63346 intra-atom interactions NBONDS: found 63371 intra-atom interactions NBONDS: found 63414 intra-atom interactions NBONDS: found 63451 intra-atom interactions NBONDS: found 63568 intra-atom interactions --------------- step= 9500 at 4.75000 ps -------------------------------- | E(kin)+E(total)=878.910 E(kin)=602.853 temperature=298.739 | | Etotal =276.057 grad(E)=67.200 E(BOND)=203.258 E(ANGL)=360.576 | | E(DIHE)=0.000 E(IMPR)=82.045 E(VDW )=-290.232 E(ELEC)=-151.594 | | E(CDIH)=1.463 E(NOE )=55.970 E(PLAN)=14.571 | ------------------------------------------------------------------------------- NBONDS: found 63579 intra-atom interactions NBONDS: found 63645 intra-atom interactions NBONDS: found 63624 intra-atom interactions NBONDS: found 63600 intra-atom interactions NBONDS: found 63586 intra-atom interactions NBONDS: found 63532 intra-atom interactions NBONDS: found 63535 intra-atom interactions %atoms "A -8 -CYT -HO2'" and "A -9 -URI -H5' " only 1.45 A apart NBONDS: found 63554 intra-atom interactions --------------- step= 9750 at 4.87500 ps -------------------------------- | E(kin)+E(total)=883.672 E(kin)=583.981 temperature=289.387 | | Etotal =299.691 grad(E)=65.249 E(BOND)=222.111 E(ANGL)=360.725 | | E(DIHE)=0.000 E(IMPR)=77.974 E(VDW )=-278.407 E(ELEC)=-146.499 | | E(CDIH)=2.099 E(NOE )=46.321 E(PLAN)=15.367 | ------------------------------------------------------------------------------- NBONDS: found 63630 intra-atom interactions NBONDS: found 63658 intra-atom interactions NBONDS: found 63700 intra-atom interactions NBONDS: found 63689 intra-atom interactions NBONDS: found 63667 intra-atom interactions NBONDS: found 63572 intra-atom interactions --------------- step= 10000 at 5.00000 ps -------------------------------- | E(kin)+E(total)=881.566 E(kin)=601.584 temperature=298.110 | | Etotal =279.982 grad(E)=66.455 E(BOND)=218.299 E(ANGL)=351.393 | | E(DIHE)=0.000 E(IMPR)=81.014 E(VDW )=-291.997 E(ELEC)=-143.967 | | E(CDIH)=3.245 E(NOE )=46.348 E(PLAN)=15.647 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=879.580 E(kin)=605.450 temperature=300.026 | | Etotal =274.130 grad(E)=65.866 E(BOND)=210.516 E(ANGL)=345.347 | | E(DIHE)=0.000 E(IMPR)=87.418 E(VDW )=-289.194 E(ELEC)=-143.707 | | E(CDIH)=1.361 E(NOE )=47.737 E(PLAN)=14.652 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=9.654 E(kin)=11.984 temperature=5.939 | | Etotal =14.979 grad(E)=1.353 E(BOND)=9.586 E(ANGL)=10.773 | | E(DIHE)=0.000 E(IMPR)=6.354 E(VDW )=5.230 E(ELEC)=5.413 | | E(CDIH)=1.129 E(NOE )=6.380 E(PLAN)=2.105 | ------------------------------------------------------------------------------- --------------- averages for last 10000 steps ----------------------------- | E(kin)+E(total)=879.206 E(kin)=604.918 temperature=299.762 | | Etotal =274.287 grad(E)=64.898 E(BOND)=205.554 E(ANGL)=340.968 | | E(DIHE)=0.000 E(IMPR)=87.783 E(VDW )=-287.604 E(ELEC)=-138.269 | | E(CDIH)=1.549 E(NOE )=49.070 E(PLAN)=15.237 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 10000 steps ----------------------- | E(kin)+E(total)=22.751 E(kin)=15.182 temperature=7.523 | | Etotal =20.040 grad(E)=1.682 E(BOND)=10.780 E(ANGL)=13.158 | | E(DIHE)=0.000 E(IMPR)=6.896 E(VDW )=5.538 E(ELEC)=6.455 | | E(CDIH)=1.148 E(NOE )=6.602 E(PLAN)=2.099 | ------------------------------------------------------------------------------- NBONDS: found 63549 intra-atom interactions NBONDS: found 63538 intra-atom interactions NBONDS: found 63577 intra-atom interactions NBONDS: found 63582 intra-atom interactions NBONDS: found 63648 intra-atom interactions NBONDS: found 63693 intra-atom interactions NBONDS: found 63866 intra-atom interactions --------------- step= 10250 at 5.12500 ps -------------------------------- | E(kin)+E(total)=880.331 E(kin)=600.886 temperature=297.764 | | Etotal =279.445 grad(E)=66.140 E(BOND)=217.439 E(ANGL)=356.020 | | E(DIHE)=0.000 E(IMPR)=78.924 E(VDW )=-278.765 E(ELEC)=-157.120 | | E(CDIH)=1.332 E(NOE )=47.965 E(PLAN)=13.651 | ------------------------------------------------------------------------------- NBONDS: found 63843 intra-atom interactions NBONDS: found 63828 intra-atom interactions NBONDS: found 63836 intra-atom interactions NBONDS: found 63761 intra-atom interactions NBONDS: found 63731 intra-atom interactions NBONDS: found 63628 intra-atom interactions NBONDS: found 63596 intra-atom interactions NBONDS: found 63563 intra-atom interactions --------------- step= 10500 at 5.25000 ps -------------------------------- | E(kin)+E(total)=889.888 E(kin)=615.126 temperature=304.821 | | Etotal =274.762 grad(E)=64.649 E(BOND)=218.037 E(ANGL)=339.580 | | E(DIHE)=0.000 E(IMPR)=86.082 E(VDW )=-279.720 E(ELEC)=-142.021 | | E(CDIH)=0.282 E(NOE )=37.521 E(PLAN)=15.001 | ------------------------------------------------------------------------------- NBONDS: found 63565 intra-atom interactions NBONDS: found 63604 intra-atom interactions NBONDS: found 63609 intra-atom interactions NBONDS: found 63597 intra-atom interactions %atoms "A -11 -ADE -HO2'" and "A -12 -URI -H5' " only 1.50 A apart NBONDS: found 63591 intra-atom interactions NBONDS: found 63624 intra-atom interactions NBONDS: found 63655 intra-atom interactions --------------- step= 10750 at 5.37500 ps -------------------------------- | E(kin)+E(total)=896.697 E(kin)=591.267 temperature=292.998 | | Etotal =305.429 grad(E)=68.315 E(BOND)=222.554 E(ANGL)=356.141 | | E(DIHE)=0.000 E(IMPR)=87.581 E(VDW )=-287.485 E(ELEC)=-135.374 | | E(CDIH)=0.636 E(NOE )=47.409 E(PLAN)=13.968 | ------------------------------------------------------------------------------- %atoms "A -8 -CYT -HO2'" and "A -9 -URI -H5' " only 1.48 A apart NBONDS: found 63628 intra-atom interactions NBONDS: found 63598 intra-atom interactions NBONDS: found 63644 intra-atom interactions NBONDS: found 63681 intra-atom interactions NBONDS: found 63629 intra-atom interactions NBONDS: found 63633 intra-atom interactions NBONDS: found 63614 intra-atom interactions NBONDS: found 63589 intra-atom interactions --------------- step= 11000 at 5.50000 ps -------------------------------- | E(kin)+E(total)=859.792 E(kin)=607.752 temperature=301.167 | | Etotal =252.040 grad(E)=65.576 E(BOND)=203.587 E(ANGL)=347.092 | | E(DIHE)=0.000 E(IMPR)=72.356 E(VDW )=-283.454 E(ELEC)=-144.073 | | E(CDIH)=1.064 E(NOE )=39.869 E(PLAN)=15.599 | ------------------------------------------------------------------------------- NBONDS: found 63509 intra-atom interactions NBONDS: found 63469 intra-atom interactions NBONDS: found 63489 intra-atom interactions NBONDS: found 63468 intra-atom interactions NBONDS: found 63471 intra-atom interactions NBONDS: found 63444 intra-atom interactions NBONDS: found 63467 intra-atom interactions NBONDS: found 63498 intra-atom interactions NBONDS: found 63527 intra-atom interactions NBONDS: found 63537 intra-atom interactions NBONDS: found 63551 intra-atom interactions NBONDS: found 63584 intra-atom interactions %atoms "A -8 -CYT -O5' " and "A -8 -CYT -H6 " only 1.49 A apart NBONDS: found 63590 intra-atom interactions NBONDS: found 63625 intra-atom interactions NBONDS: found 63643 intra-atom interactions --------------- step= 11250 at 5.62500 ps -------------------------------- | E(kin)+E(total)=893.774 E(kin)=598.645 temperature=296.654 | | Etotal =295.129 grad(E)=67.496 E(BOND)=229.521 E(ANGL)=346.840 | | E(DIHE)=0.000 E(IMPR)=79.200 E(VDW )=-287.690 E(ELEC)=-139.424 | | E(CDIH)=0.453 E(NOE )=49.695 E(PLAN)=16.535 | ------------------------------------------------------------------------------- NBONDS: found 63674 intra-atom interactions NBONDS: found 63731 intra-atom interactions NBONDS: found 63730 intra-atom interactions NBONDS: found 63743 intra-atom interactions NBONDS: found 63758 intra-atom interactions NBONDS: found 63766 intra-atom interactions NBONDS: found 63770 intra-atom interactions NBONDS: found 63780 intra-atom interactions NBONDS: found 63837 intra-atom interactions NBONDS: found 63903 intra-atom interactions NBONDS: found 63908 intra-atom interactions NBONDS: found 63885 intra-atom interactions --------------- step= 11500 at 5.75000 ps -------------------------------- | E(kin)+E(total)=890.576 E(kin)=614.791 temperature=304.655 | | Etotal =275.785 grad(E)=67.118 E(BOND)=209.996 E(ANGL)=342.165 | | E(DIHE)=0.000 E(IMPR)=88.238 E(VDW )=-286.289 E(ELEC)=-141.987 | | E(CDIH)=1.571 E(NOE )=48.438 E(PLAN)=13.653 | ------------------------------------------------------------------------------- NBONDS: found 63862 intra-atom interactions NBONDS: found 63849 intra-atom interactions NBONDS: found 63822 intra-atom interactions NBONDS: found 63751 intra-atom interactions NBONDS: found 63715 intra-atom interactions NBONDS: found 63650 intra-atom interactions NBONDS: found 63635 intra-atom interactions NBONDS: found 63620 intra-atom interactions NBONDS: found 63655 intra-atom interactions --------------- step= 11750 at 5.87500 ps -------------------------------- | E(kin)+E(total)=899.980 E(kin)=624.884 temperature=309.656 | | Etotal =275.096 grad(E)=66.411 E(BOND)=207.119 E(ANGL)=330.949 | | E(DIHE)=0.000 E(IMPR)=95.336 E(VDW )=-281.496 E(ELEC)=-144.418 | | E(CDIH)=1.265 E(NOE )=50.613 E(PLAN)=15.727 | ------------------------------------------------------------------------------- NBONDS: found 63604 intra-atom interactions NBONDS: found 63610 intra-atom interactions NBONDS: found 63615 intra-atom interactions NBONDS: found 63620 intra-atom interactions NBONDS: found 63638 intra-atom interactions NBONDS: found 63625 intra-atom interactions NBONDS: found 63547 intra-atom interactions NBONDS: found 63580 intra-atom interactions NBONDS: found 63572 intra-atom interactions NBONDS: found 63539 intra-atom interactions --------------- step= 12000 at 6.00000 ps -------------------------------- | E(kin)+E(total)=885.978 E(kin)=590.871 temperature=292.801 | | Etotal =295.107 grad(E)=65.768 E(BOND)=219.746 E(ANGL)=356.100 | | E(DIHE)=0.000 E(IMPR)=89.668 E(VDW )=-288.309 E(ELEC)=-148.877 | | E(CDIH)=3.573 E(NOE )=50.152 E(PLAN)=13.054 | ------------------------------------------------------------------------------- NBONDS: found 63570 intra-atom interactions NBONDS: found 63521 intra-atom interactions NBONDS: found 63549 intra-atom interactions NBONDS: found 63477 intra-atom interactions NBONDS: found 63479 intra-atom interactions NBONDS: found 63453 intra-atom interactions %atoms "A -13 -ADE -HO2'" and "A -14 -ADE -H5' " only 1.49 A apart NBONDS: found 63453 intra-atom interactions NBONDS: found 63504 intra-atom interactions NBONDS: found 63547 intra-atom interactions --------------- step= 12250 at 6.12500 ps -------------------------------- | E(kin)+E(total)=869.397 E(kin)=589.534 temperature=292.139 | | Etotal =279.864 grad(E)=67.320 E(BOND)=225.015 E(ANGL)=318.134 | | E(DIHE)=0.000 E(IMPR)=90.247 E(VDW )=-281.684 E(ELEC)=-143.972 | | E(CDIH)=0.756 E(NOE )=56.402 E(PLAN)=14.965 | ------------------------------------------------------------------------------- NBONDS: found 63579 intra-atom interactions NBONDS: found 63573 intra-atom interactions NBONDS: found 63609 intra-atom interactions NBONDS: found 63609 intra-atom interactions NBONDS: found 63677 intra-atom interactions NBONDS: found 63704 intra-atom interactions NBONDS: found 63689 intra-atom interactions NBONDS: found 63719 intra-atom interactions NBONDS: found 63759 intra-atom interactions NBONDS: found 63764 intra-atom interactions NBONDS: found 63776 intra-atom interactions NBONDS: found 63830 intra-atom interactions --------------- step= 12500 at 6.25000 ps -------------------------------- | E(kin)+E(total)=871.209 E(kin)=622.611 temperature=308.530 | | Etotal =248.597 grad(E)=66.384 E(BOND)=211.279 E(ANGL)=319.550 | | E(DIHE)=0.000 E(IMPR)=79.231 E(VDW )=-287.778 E(ELEC)=-135.881 | | E(CDIH)=0.736 E(NOE )=47.402 E(PLAN)=14.059 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=883.861 E(kin)=605.527 temperature=300.064 | | Etotal =278.333 grad(E)=66.318 E(BOND)=212.161 E(ANGL)=346.584 | | E(DIHE)=0.000 E(IMPR)=87.353 E(VDW )=-287.370 E(ELEC)=-143.225 | | E(CDIH)=1.346 E(NOE )=46.780 E(PLAN)=14.703 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=10.482 E(kin)=12.546 temperature=6.217 | | Etotal =15.937 grad(E)=1.411 E(BOND)=9.779 E(ANGL)=11.311 | | E(DIHE)=0.000 E(IMPR)=6.607 E(VDW )=4.050 E(ELEC)=6.007 | | E(CDIH)=1.100 E(NOE )=5.493 E(PLAN)=1.616 | ------------------------------------------------------------------------------- --------------- averages for last 12500 steps ----------------------------- | E(kin)+E(total)=880.137 E(kin)=605.040 temperature=299.823 | | Etotal =275.097 grad(E)=65.182 E(BOND)=206.875 E(ANGL)=342.091 | | E(DIHE)=0.000 E(IMPR)=87.697 E(VDW )=-287.557 E(ELEC)=-139.260 | | E(CDIH)=1.509 E(NOE )=48.612 E(PLAN)=15.130 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 12500 steps ----------------------- | E(kin)+E(total)=20.965 E(kin)=14.695 temperature=7.282 | | Etotal =19.357 grad(E)=1.728 E(BOND)=10.912 E(ANGL)=13.005 | | E(DIHE)=0.000 E(IMPR)=6.841 E(VDW )=5.275 E(ELEC)=6.670 | | E(CDIH)=1.142 E(NOE )=6.461 E(PLAN)=2.023 | ------------------------------------------------------------------------------- NBONDS: found 63825 intra-atom interactions NBONDS: found 63877 intra-atom interactions NBONDS: found 63899 intra-atom interactions NBONDS: found 63991 intra-atom interactions NBONDS: found 63988 intra-atom interactions NBONDS: found 64038 intra-atom interactions NBONDS: found 64014 intra-atom interactions %atoms "A -13 -ADE -HO2'" and "A -14 -ADE -H5' " only 1.44 A apart NBONDS: found 64050 intra-atom interactions NBONDS: found 64093 intra-atom interactions NBONDS: found 64122 intra-atom interactions NBONDS: found 64053 intra-atom interactions --------------- step= 12750 at 6.37500 ps -------------------------------- | E(kin)+E(total)=886.157 E(kin)=597.519 temperature=296.096 | | Etotal =288.638 grad(E)=65.330 E(BOND)=211.508 E(ANGL)=348.471 | | E(DIHE)=0.000 E(IMPR)=100.517 E(VDW )=-292.650 E(ELEC)=-143.053 | | E(CDIH)=1.120 E(NOE )=48.191 E(PLAN)=14.534 | ------------------------------------------------------------------------------- NBONDS: found 64033 intra-atom interactions NBONDS: found 64026 intra-atom interactions NBONDS: found 64020 intra-atom interactions NBONDS: found 63958 intra-atom interactions NBONDS: found 63958 intra-atom interactions NBONDS: found 63983 intra-atom interactions NBONDS: found 63938 intra-atom interactions NBONDS: found 63926 intra-atom interactions NBONDS: found 63979 intra-atom interactions NBONDS: found 63961 intra-atom interactions --------------- step= 13000 at 6.50000 ps -------------------------------- | E(kin)+E(total)=871.466 E(kin)=617.886 temperature=306.189 | | Etotal =253.580 grad(E)=64.108 E(BOND)=201.937 E(ANGL)=335.568 | | E(DIHE)=0.000 E(IMPR)=88.160 E(VDW )=-285.801 E(ELEC)=-143.148 | | E(CDIH)=2.978 E(NOE )=39.913 E(PLAN)=13.973 | ------------------------------------------------------------------------------- NBONDS: found 63958 intra-atom interactions NBONDS: found 63928 intra-atom interactions NBONDS: found 63909 intra-atom interactions NBONDS: found 63881 intra-atom interactions NBONDS: found 63833 intra-atom interactions NBONDS: found 63825 intra-atom interactions NBONDS: found 63811 intra-atom interactions NBONDS: found 63962 intra-atom interactions --------------- step= 13250 at 6.62500 ps -------------------------------- | E(kin)+E(total)=867.935 E(kin)=632.742 temperature=313.550 | | Etotal =235.193 grad(E)=65.119 E(BOND)=206.081 E(ANGL)=329.989 | | E(DIHE)=0.000 E(IMPR)=71.218 E(VDW )=-283.957 E(ELEC)=-143.348 | | E(CDIH)=1.456 E(NOE )=39.833 E(PLAN)=13.920 | ------------------------------------------------------------------------------- NBONDS: found 63966 intra-atom interactions NBONDS: found 64022 intra-atom interactions NBONDS: found 64159 intra-atom interactions NBONDS: found 64219 intra-atom interactions NBONDS: found 64289 intra-atom interactions NBONDS: found 64460 intra-atom interactions NBONDS: found 64546 intra-atom interactions --------------- step= 13500 at 6.75000 ps -------------------------------- | E(kin)+E(total)=895.843 E(kin)=609.214 temperature=301.891 | | Etotal =286.628 grad(E)=65.149 E(BOND)=226.850 E(ANGL)=336.702 | | E(DIHE)=0.000 E(IMPR)=89.722 E(VDW )=-286.960 E(ELEC)=-155.115 | | E(CDIH)=2.565 E(NOE )=58.329 E(PLAN)=14.536 | ------------------------------------------------------------------------------- NBONDS: found 64499 intra-atom interactions NBONDS: found 64536 intra-atom interactions NBONDS: found 64562 intra-atom interactions NBONDS: found 64494 intra-atom interactions NBONDS: found 64521 intra-atom interactions NBONDS: found 64496 intra-atom interactions NBONDS: found 64467 intra-atom interactions NBONDS: found 64484 intra-atom interactions --------------- step= 13750 at 6.87500 ps -------------------------------- | E(kin)+E(total)=874.679 E(kin)=615.091 temperature=304.804 | | Etotal =259.588 grad(E)=65.209 E(BOND)=203.119 E(ANGL)=343.130 | | E(DIHE)=0.000 E(IMPR)=85.753 E(VDW )=-294.042 E(ELEC)=-146.900 | | E(CDIH)=0.248 E(NOE )=53.639 E(PLAN)=14.641 | ------------------------------------------------------------------------------- NBONDS: found 64482 intra-atom interactions NBONDS: found 64500 intra-atom interactions NBONDS: found 64538 intra-atom interactions NBONDS: found 64580 intra-atom interactions NBONDS: found 64551 intra-atom interactions NBONDS: found 64576 intra-atom interactions NBONDS: found 64620 intra-atom interactions NBONDS: found 64621 intra-atom interactions --------------- step= 14000 at 7.00000 ps -------------------------------- | E(kin)+E(total)=873.270 E(kin)=593.118 temperature=293.915 | | Etotal =280.152 grad(E)=65.111 E(BOND)=231.773 E(ANGL)=342.502 | | E(DIHE)=0.000 E(IMPR)=86.893 E(VDW )=-293.154 E(ELEC)=-151.034 | | E(CDIH)=2.212 E(NOE )=46.937 E(PLAN)=14.023 | ------------------------------------------------------------------------------- NBONDS: found 64584 intra-atom interactions NBONDS: found 64558 intra-atom interactions NBONDS: found 64606 intra-atom interactions NBONDS: found 64625 intra-atom interactions NBONDS: found 64630 intra-atom interactions NBONDS: found 64629 intra-atom interactions NBONDS: found 64578 intra-atom interactions --------------- step= 14250 at 7.12500 ps -------------------------------- | E(kin)+E(total)=882.445 E(kin)=617.396 temperature=305.946 | | Etotal =265.049 grad(E)=64.976 E(BOND)=213.894 E(ANGL)=341.090 | | E(DIHE)=0.000 E(IMPR)=86.406 E(VDW )=-284.825 E(ELEC)=-148.639 | | E(CDIH)=0.428 E(NOE )=43.371 E(PLAN)=13.324 | ------------------------------------------------------------------------------- NBONDS: found 64521 intra-atom interactions NBONDS: found 64493 intra-atom interactions NBONDS: found 64505 intra-atom interactions NBONDS: found 64440 intra-atom interactions NBONDS: found 64451 intra-atom interactions NBONDS: found 64492 intra-atom interactions --------------- step= 14500 at 7.25000 ps -------------------------------- | E(kin)+E(total)=881.530 E(kin)=618.071 temperature=306.280 | | Etotal =263.459 grad(E)=64.796 E(BOND)=212.722 E(ANGL)=340.835 | | E(DIHE)=0.000 E(IMPR)=83.952 E(VDW )=-287.651 E(ELEC)=-149.272 | | E(CDIH)=0.975 E(NOE )=49.363 E(PLAN)=12.535 | ------------------------------------------------------------------------------- NBONDS: found 64513 intra-atom interactions NBONDS: found 64503 intra-atom interactions NBONDS: found 64419 intra-atom interactions NBONDS: found 64360 intra-atom interactions NBONDS: found 64323 intra-atom interactions NBONDS: found 64317 intra-atom interactions NBONDS: found 64306 intra-atom interactions NBONDS: found 64340 intra-atom interactions --------------- step= 14750 at 7.37500 ps -------------------------------- | E(kin)+E(total)=893.601 E(kin)=592.191 temperature=293.455 | | Etotal =301.411 grad(E)=67.046 E(BOND)=215.514 E(ANGL)=351.087 | | E(DIHE)=0.000 E(IMPR)=98.214 E(VDW )=-283.203 E(ELEC)=-136.184 | | E(CDIH)=1.793 E(NOE )=39.704 E(PLAN)=14.485 | ------------------------------------------------------------------------------- NBONDS: found 64263 intra-atom interactions NBONDS: found 64229 intra-atom interactions NBONDS: found 64159 intra-atom interactions NBONDS: found 64205 intra-atom interactions NBONDS: found 64167 intra-atom interactions NBONDS: found 64113 intra-atom interactions NBONDS: found 64084 intra-atom interactions --------------- step= 15000 at 7.50000 ps -------------------------------- | E(kin)+E(total)=889.010 E(kin)=603.740 temperature=299.178 | | Etotal =285.271 grad(E)=65.087 E(BOND)=204.177 E(ANGL)=370.842 | | E(DIHE)=0.000 E(IMPR)=86.627 E(VDW )=-283.367 E(ELEC)=-149.921 | | E(CDIH)=0.240 E(NOE )=41.354 E(PLAN)=15.319 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=881.209 E(kin)=605.394 temperature=299.998 | | Etotal =275.816 grad(E)=65.827 E(BOND)=214.031 E(ANGL)=344.664 | | E(DIHE)=0.000 E(IMPR)=89.565 E(VDW )=-287.550 E(ELEC)=-146.418 | | E(CDIH)=1.276 E(NOE )=46.284 E(PLAN)=13.964 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=9.773 E(kin)=12.421 temperature=6.155 | | Etotal =15.381 grad(E)=1.350 E(BOND)=9.915 E(ANGL)=11.252 | | E(DIHE)=0.000 E(IMPR)=6.594 E(VDW )=3.978 E(ELEC)=5.180 | | E(CDIH)=1.036 E(NOE )=5.353 E(PLAN)=1.511 | ------------------------------------------------------------------------------- --------------- averages for last 15000 steps ----------------------------- | E(kin)+E(total)=880.315 E(kin)=605.099 temperature=299.852 | | Etotal =275.216 grad(E)=65.289 E(BOND)=208.068 E(ANGL)=342.520 | | E(DIHE)=0.000 E(IMPR)=88.008 E(VDW )=-287.556 E(ELEC)=-140.453 | | E(CDIH)=1.470 E(NOE )=48.224 E(PLAN)=14.936 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 15000 steps ----------------------- | E(kin)+E(total)=19.554 E(kin)=14.341 temperature=7.107 | | Etotal =18.755 grad(E)=1.688 E(BOND)=11.078 E(ANGL)=12.766 | | E(DIHE)=0.000 E(IMPR)=6.836 E(VDW )=5.082 E(ELEC)=6.975 | | E(CDIH)=1.128 E(NOE )=6.349 E(PLAN)=1.995 | ------------------------------------------------------------------------------- NBONDS: found 64076 intra-atom interactions NBONDS: found 64046 intra-atom interactions NBONDS: found 64015 intra-atom interactions NBONDS: found 63965 intra-atom interactions NBONDS: found 63983 intra-atom interactions NBONDS: found 64041 intra-atom interactions NBONDS: found 64065 intra-atom interactions NBONDS: found 64092 intra-atom interactions NBONDS: found 64082 intra-atom interactions NBONDS: found 64098 intra-atom interactions --------------- step= 15250 at 7.62500 ps -------------------------------- | E(kin)+E(total)=881.916 E(kin)=620.580 temperature=307.523 | | Etotal =261.336 grad(E)=64.060 E(BOND)=202.924 E(ANGL)=335.436 | | E(DIHE)=0.000 E(IMPR)=86.555 E(VDW )=-283.323 E(ELEC)=-151.388 | | E(CDIH)=0.984 E(NOE )=56.476 E(PLAN)=13.672 | ------------------------------------------------------------------------------- NBONDS: found 64082 intra-atom interactions NBONDS: found 63990 intra-atom interactions NBONDS: found 64010 intra-atom interactions NBONDS: found 64006 intra-atom interactions NBONDS: found 63920 intra-atom interactions NBONDS: found 63895 intra-atom interactions NBONDS: found 63847 intra-atom interactions --------------- step= 15500 at 7.75000 ps -------------------------------- | E(kin)+E(total)=881.216 E(kin)=617.714 temperature=306.103 | | Etotal =263.502 grad(E)=64.988 E(BOND)=211.506 E(ANGL)=332.142 | | E(DIHE)=0.000 E(IMPR)=80.469 E(VDW )=-283.327 E(ELEC)=-134.328 | | E(CDIH)=1.059 E(NOE )=44.777 E(PLAN)=11.203 | ------------------------------------------------------------------------------- NBONDS: found 63847 intra-atom interactions NBONDS: found 63793 intra-atom interactions NBONDS: found 63787 intra-atom interactions NBONDS: found 63792 intra-atom interactions NBONDS: found 63815 intra-atom interactions NBONDS: found 63891 intra-atom interactions NBONDS: found 63880 intra-atom interactions NBONDS: found 63950 intra-atom interactions NBONDS: found 64015 intra-atom interactions --------------- step= 15750 at 7.87500 ps -------------------------------- | E(kin)+E(total)=882.297 E(kin)=589.379 temperature=292.062 | | Etotal =292.918 grad(E)=65.688 E(BOND)=220.835 E(ANGL)=358.273 | | E(DIHE)=0.000 E(IMPR)=86.030 E(VDW )=-289.796 E(ELEC)=-143.009 | | E(CDIH)=0.215 E(NOE )=47.560 E(PLAN)=12.809 | ------------------------------------------------------------------------------- NBONDS: found 64086 intra-atom interactions NBONDS: found 64150 intra-atom interactions NBONDS: found 63942 intra-atom interactions NBONDS: found 63935 intra-atom interactions NBONDS: found 63887 intra-atom interactions NBONDS: found 63867 intra-atom interactions NBONDS: found 63777 intra-atom interactions --------------- step= 16000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=877.384 E(kin)=605.476 temperature=300.039 | | Etotal =271.908 grad(E)=64.542 E(BOND)=193.262 E(ANGL)=362.119 | | E(DIHE)=0.000 E(IMPR)=91.001 E(VDW )=-286.030 E(ELEC)=-147.726 | | E(CDIH)=2.724 E(NOE )=43.335 E(PLAN)=13.222 | ------------------------------------------------------------------------------- NBONDS: found 63795 intra-atom interactions NBONDS: found 63725 intra-atom interactions NBONDS: found 63685 intra-atom interactions NBONDS: found 63656 intra-atom interactions NBONDS: found 63655 intra-atom interactions NBONDS: found 63646 intra-atom interactions NBONDS: found 63612 intra-atom interactions NBONDS: found 63597 intra-atom interactions NBONDS: found 63591 intra-atom interactions --------------- step= 16250 at 8.12500 ps -------------------------------- | E(kin)+E(total)=881.923 E(kin)=604.418 temperature=299.515 | | Etotal =277.505 grad(E)=68.141 E(BOND)=222.574 E(ANGL)=346.132 | | E(DIHE)=0.000 E(IMPR)=84.866 E(VDW )=-295.659 E(ELEC)=-139.933 | | E(CDIH)=0.498 E(NOE )=41.834 E(PLAN)=17.192 | ------------------------------------------------------------------------------- NBONDS: found 63616 intra-atom interactions NBONDS: found 63610 intra-atom interactions %atoms "A -11 -ADE -HO2'" and "A -12 -URI -H5' " only 1.48 A apart NBONDS: found 63635 intra-atom interactions NBONDS: found 63629 intra-atom interactions NBONDS: found 63683 intra-atom interactions NBONDS: found 63718 intra-atom interactions NBONDS: found 63796 intra-atom interactions NBONDS: found 63802 intra-atom interactions --------------- step= 16500 at 8.25000 ps -------------------------------- | E(kin)+E(total)=904.058 E(kin)=624.698 temperature=309.564 | | Etotal =279.360 grad(E)=65.659 E(BOND)=215.191 E(ANGL)=337.312 | | E(DIHE)=0.000 E(IMPR)=99.908 E(VDW )=-296.321 E(ELEC)=-136.713 | | E(CDIH)=0.000 E(NOE )=41.540 E(PLAN)=18.444 | ------------------------------------------------------------------------------- NBONDS: found 63819 intra-atom interactions NBONDS: found 63833 intra-atom interactions NBONDS: found 63888 intra-atom interactions NBONDS: found 63986 intra-atom interactions NBONDS: found 64032 intra-atom interactions NBONDS: found 64078 intra-atom interactions NBONDS: found 64112 intra-atom interactions NBONDS: found 64142 intra-atom interactions NBONDS: found 64159 intra-atom interactions NBONDS: found 64213 intra-atom interactions --------------- step= 16750 at 8.37500 ps -------------------------------- | E(kin)+E(total)=883.635 E(kin)=608.088 temperature=301.333 | | Etotal =275.547 grad(E)=65.657 E(BOND)=209.542 E(ANGL)=359.062 | | E(DIHE)=0.000 E(IMPR)=72.748 E(VDW )=-284.884 E(ELEC)=-135.416 | | E(CDIH)=0.408 E(NOE )=37.646 E(PLAN)=16.441 | ------------------------------------------------------------------------------- NBONDS: found 64203 intra-atom interactions NBONDS: found 64199 intra-atom interactions NBONDS: found 64253 intra-atom interactions NBONDS: found 64297 intra-atom interactions NBONDS: found 64285 intra-atom interactions NBONDS: found 64231 intra-atom interactions NBONDS: found 64077 intra-atom interactions NBONDS: found 64046 intra-atom interactions --------------- step= 17000 at 8.50000 ps -------------------------------- | E(kin)+E(total)=881.583 E(kin)=615.774 temperature=305.142 | | Etotal =265.810 grad(E)=66.943 E(BOND)=206.960 E(ANGL)=343.813 | | E(DIHE)=0.000 E(IMPR)=85.465 E(VDW )=-290.340 E(ELEC)=-136.176 | | E(CDIH)=2.103 E(NOE )=39.741 E(PLAN)=14.244 | ------------------------------------------------------------------------------- NBONDS: found 64057 intra-atom interactions NBONDS: found 64055 intra-atom interactions NBONDS: found 64053 intra-atom interactions NBONDS: found 63992 intra-atom interactions NBONDS: found 63936 intra-atom interactions NBONDS: found 63855 intra-atom interactions --------------- step= 17250 at 8.62500 ps -------------------------------- | E(kin)+E(total)=898.585 E(kin)=602.645 temperature=298.636 | | Etotal =295.940 grad(E)=67.827 E(BOND)=235.625 E(ANGL)=342.110 | | E(DIHE)=0.000 E(IMPR)=92.334 E(VDW )=-290.991 E(ELEC)=-147.298 | | E(CDIH)=0.714 E(NOE )=48.010 E(PLAN)=15.436 | ------------------------------------------------------------------------------- NBONDS: found 63764 intra-atom interactions NBONDS: found 63695 intra-atom interactions NBONDS: found 63630 intra-atom interactions NBONDS: found 63569 intra-atom interactions NBONDS: found 63498 intra-atom interactions NBONDS: found 63417 intra-atom interactions NBONDS: found 63400 intra-atom interactions NBONDS: found 63322 intra-atom interactions --------------- step= 17500 at 8.75000 ps -------------------------------- | E(kin)+E(total)=885.472 E(kin)=613.587 temperature=304.058 | | Etotal =271.884 grad(E)=65.626 E(BOND)=220.589 E(ANGL)=347.928 | | E(DIHE)=0.000 E(IMPR)=80.007 E(VDW )=-285.780 E(ELEC)=-143.113 | | E(CDIH)=0.648 E(NOE )=37.142 E(PLAN)=14.463 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=883.919 E(kin)=605.507 temperature=300.054 | | Etotal =278.411 grad(E)=65.911 E(BOND)=215.554 E(ANGL)=347.172 | | E(DIHE)=0.000 E(IMPR)=85.480 E(VDW )=-289.182 E(ELEC)=-141.229 | | E(CDIH)=1.145 E(NOE )=44.951 E(PLAN)=14.520 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=9.708 E(kin)=12.671 temperature=6.279 | | Etotal =15.511 grad(E)=1.332 E(BOND)=10.001 E(ANGL)=11.105 | | E(DIHE)=0.000 E(IMPR)=6.239 E(VDW )=5.194 E(ELEC)=5.457 | | E(CDIH)=0.984 E(NOE )=5.301 E(PLAN)=1.977 | ------------------------------------------------------------------------------- --------------- averages for last 17500 steps ----------------------------- | E(kin)+E(total)=880.830 E(kin)=605.157 temperature=299.881 | | Etotal =275.673 grad(E)=65.378 E(BOND)=209.137 E(ANGL)=343.185 | | E(DIHE)=0.000 E(IMPR)=87.647 E(VDW )=-287.788 E(ELEC)=-140.564 | | E(CDIH)=1.424 E(NOE )=47.756 E(PLAN)=14.876 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 17500 steps ----------------------- | E(kin)+E(total)=18.514 E(kin)=14.116 temperature=6.995 | | Etotal =18.361 grad(E)=1.656 E(BOND)=11.240 E(ANGL)=12.647 | | E(DIHE)=0.000 E(IMPR)=6.812 E(VDW )=5.130 E(ELEC)=6.785 | | E(CDIH)=1.114 E(NOE )=6.315 E(PLAN)=1.998 | ------------------------------------------------------------------------------- NBONDS: found 63323 intra-atom interactions NBONDS: found 63312 intra-atom interactions NBONDS: found 63253 intra-atom interactions NBONDS: found 63269 intra-atom interactions NBONDS: found 63314 intra-atom interactions NBONDS: found 63428 intra-atom interactions NBONDS: found 63533 intra-atom interactions --------------- step= 17750 at 8.87500 ps -------------------------------- | E(kin)+E(total)=875.699 E(kin)=601.467 temperature=298.052 | | Etotal =274.232 grad(E)=65.735 E(BOND)=220.383 E(ANGL)=340.396 | | E(DIHE)=0.000 E(IMPR)=79.530 E(VDW )=-283.257 E(ELEC)=-145.646 | | E(CDIH)=0.639 E(NOE )=46.158 E(PLAN)=16.028 | ------------------------------------------------------------------------------- NBONDS: found 63561 intra-atom interactions NBONDS: found 63594 intra-atom interactions NBONDS: found 63534 intra-atom interactions NBONDS: found 63470 intra-atom interactions NBONDS: found 63451 intra-atom interactions NBONDS: found 63427 intra-atom interactions --------------- step= 18000 at 9.00000 ps -------------------------------- | E(kin)+E(total)=881.691 E(kin)=608.197 temperature=301.387 | | Etotal =273.493 grad(E)=65.395 E(BOND)=209.992 E(ANGL)=352.290 | | E(DIHE)=0.000 E(IMPR)=86.844 E(VDW )=-288.814 E(ELEC)=-142.540 | | E(CDIH)=1.183 E(NOE )=38.513 E(PLAN)=16.025 | ------------------------------------------------------------------------------- NBONDS: found 63354 intra-atom interactions NBONDS: found 63303 intra-atom interactions NBONDS: found 63219 intra-atom interactions NBONDS: found 63186 intra-atom interactions NBONDS: found 63149 intra-atom interactions NBONDS: found 63119 intra-atom interactions NBONDS: found 63119 intra-atom interactions NBONDS: found 63141 intra-atom interactions --------------- step= 18250 at 9.12500 ps -------------------------------- | E(kin)+E(total)=880.381 E(kin)=596.105 temperature=295.395 | | Etotal =284.276 grad(E)=66.189 E(BOND)=206.517 E(ANGL)=360.379 | | E(DIHE)=0.000 E(IMPR)=81.049 E(VDW )=-296.259 E(ELEC)=-132.710 | | E(CDIH)=3.913 E(NOE )=48.185 E(PLAN)=13.202 | ------------------------------------------------------------------------------- NBONDS: found 63160 intra-atom interactions NBONDS: found 63111 intra-atom interactions NBONDS: found 63065 intra-atom interactions NBONDS: found 63038 intra-atom interactions NBONDS: found 63005 intra-atom interactions NBONDS: found 63016 intra-atom interactions NBONDS: found 63023 intra-atom interactions NBONDS: found 62993 intra-atom interactions NBONDS: found 63017 intra-atom interactions --------------- step= 18500 at 9.25000 ps -------------------------------- | E(kin)+E(total)=890.765 E(kin)=595.489 temperature=295.090 | | Etotal =295.276 grad(E)=66.456 E(BOND)=215.592 E(ANGL)=361.655 | | E(DIHE)=0.000 E(IMPR)=93.753 E(VDW )=-294.882 E(ELEC)=-138.026 | | E(CDIH)=1.954 E(NOE )=39.645 E(PLAN)=15.585 | ------------------------------------------------------------------------------- NBONDS: found 63031 intra-atom interactions NBONDS: found 63051 intra-atom interactions NBONDS: found 63025 intra-atom interactions NBONDS: found 63036 intra-atom interactions NBONDS: found 63010 intra-atom interactions NBONDS: found 63015 intra-atom interactions NBONDS: found 63048 intra-atom interactions NBONDS: found 63162 intra-atom interactions NBONDS: found 63176 intra-atom interactions NBONDS: found 63217 intra-atom interactions NBONDS: found 63229 intra-atom interactions --------------- step= 18750 at 9.37500 ps -------------------------------- | E(kin)+E(total)=873.190 E(kin)=599.217 temperature=296.937 | | Etotal =273.972 grad(E)=67.860 E(BOND)=227.767 E(ANGL)=320.510 | | E(DIHE)=0.000 E(IMPR)=96.159 E(VDW )=-287.359 E(ELEC)=-144.698 | | E(CDIH)=2.203 E(NOE )=43.914 E(PLAN)=15.477 | ------------------------------------------------------------------------------- NBONDS: found 63246 intra-atom interactions NBONDS: found 63297 intra-atom interactions NBONDS: found 63268 intra-atom interactions NBONDS: found 63260 intra-atom interactions NBONDS: found 63271 intra-atom interactions NBONDS: found 63241 intra-atom interactions NBONDS: found 63195 intra-atom interactions NBONDS: found 63209 intra-atom interactions --------------- step= 19000 at 9.50000 ps -------------------------------- | E(kin)+E(total)=898.387 E(kin)=608.874 temperature=301.723 | | Etotal =289.513 grad(E)=66.893 E(BOND)=217.278 E(ANGL)=354.947 | | E(DIHE)=0.000 E(IMPR)=85.783 E(VDW )=-289.993 E(ELEC)=-141.062 | | E(CDIH)=5.195 E(NOE )=40.652 E(PLAN)=16.712 | ------------------------------------------------------------------------------- NBONDS: found 63230 intra-atom interactions NBONDS: found 63172 intra-atom interactions NBONDS: found 63215 intra-atom interactions NBONDS: found 63248 intra-atom interactions %atoms "A -11 -ADE -HO2'" and "A -12 -URI -H5' " only 1.42 A apart NBONDS: found 63214 intra-atom interactions NBONDS: found 63122 intra-atom interactions NBONDS: found 63099 intra-atom interactions NBONDS: found 63059 intra-atom interactions NBONDS: found 63030 intra-atom interactions --------------- step= 19250 at 9.62500 ps -------------------------------- | E(kin)+E(total)=876.608 E(kin)=586.987 temperature=290.877 | | Etotal =289.621 grad(E)=66.382 E(BOND)=203.931 E(ANGL)=357.458 | | E(DIHE)=0.000 E(IMPR)=93.908 E(VDW )=-293.921 E(ELEC)=-137.954 | | E(CDIH)=2.740 E(NOE )=48.093 E(PLAN)=15.366 | ------------------------------------------------------------------------------- NBONDS: found 62973 intra-atom interactions NBONDS: found 62894 intra-atom interactions NBONDS: found 62851 intra-atom interactions NBONDS: found 62862 intra-atom interactions NBONDS: found 62913 intra-atom interactions NBONDS: found 62947 intra-atom interactions NBONDS: found 63018 intra-atom interactions %atoms "A -11 -ADE -HO2'" and "A -12 -URI -H5' " only 1.47 A apart NBONDS: found 63054 intra-atom interactions --------------- step= 19500 at 9.75000 ps -------------------------------- | E(kin)+E(total)=883.537 E(kin)=599.878 temperature=297.265 | | Etotal =283.659 grad(E)=66.667 E(BOND)=220.726 E(ANGL)=340.195 | | E(DIHE)=0.000 E(IMPR)=93.966 E(VDW )=-289.922 E(ELEC)=-140.661 | | E(CDIH)=0.410 E(NOE )=41.916 E(PLAN)=17.030 | ------------------------------------------------------------------------------- NBONDS: found 63117 intra-atom interactions NBONDS: found 63125 intra-atom interactions NBONDS: found 63097 intra-atom interactions NBONDS: found 63082 intra-atom interactions NBONDS: found 63049 intra-atom interactions NBONDS: found 63009 intra-atom interactions NBONDS: found 62985 intra-atom interactions NBONDS: found 63029 intra-atom interactions NBONDS: found 62985 intra-atom interactions --------------- step= 19750 at 9.87500 ps -------------------------------- | E(kin)+E(total)=889.240 E(kin)=600.339 temperature=297.493 | | Etotal =288.901 grad(E)=67.515 E(BOND)=225.717 E(ANGL)=339.053 | | E(DIHE)=0.000 E(IMPR)=92.765 E(VDW )=-286.267 E(ELEC)=-139.598 | | E(CDIH)=1.564 E(NOE )=42.507 E(PLAN)=13.160 | ------------------------------------------------------------------------------- NBONDS: found 62966 intra-atom interactions NBONDS: found 62949 intra-atom interactions NBONDS: found 62948 intra-atom interactions NBONDS: found 62989 intra-atom interactions NBONDS: found 62957 intra-atom interactions NBONDS: found 63035 intra-atom interactions NBONDS: found 63063 intra-atom interactions NBONDS: found 63113 intra-atom interactions --------------- step= 20000 at 10.00000 ps -------------------------------- | E(kin)+E(total)=908.543 E(kin)=585.680 temperature=290.229 | | Etotal =322.863 grad(E)=69.499 E(BOND)=212.236 E(ANGL)=375.654 | | E(DIHE)=0.000 E(IMPR)=94.327 E(VDW )=-292.766 E(ELEC)=-132.774 | | E(CDIH)=0.876 E(NOE )=50.007 E(PLAN)=15.304 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=881.845 E(kin)=605.388 temperature=299.995 | | Etotal =276.457 grad(E)=65.976 E(BOND)=210.841 E(ANGL)=344.934 | | E(DIHE)=0.000 E(IMPR)=88.498 E(VDW )=-289.241 E(ELEC)=-139.652 | | E(CDIH)=1.451 E(NOE )=44.018 E(PLAN)=15.609 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=8.398 E(kin)=12.355 temperature=6.122 | | Etotal =14.565 grad(E)=1.336 E(BOND)=9.454 E(ANGL)=10.841 | | E(DIHE)=0.000 E(IMPR)=6.149 E(VDW )=4.736 E(ELEC)=4.608 | | E(CDIH)=1.234 E(NOE )=5.315 E(PLAN)=1.888 | ------------------------------------------------------------------------------- --------------- averages for last 20000 steps ----------------------------- | E(kin)+E(total)=880.957 E(kin)=605.186 temperature=299.895 | | Etotal =275.771 grad(E)=65.453 E(BOND)=209.350 E(ANGL)=343.403 | | E(DIHE)=0.000 E(IMPR)=87.753 E(VDW )=-287.970 E(ELEC)=-140.450 | | E(CDIH)=1.427 E(NOE )=47.289 E(PLAN)=14.968 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 20000 steps ----------------------- | E(kin)+E(total)=17.574 E(kin)=13.908 temperature=6.892 | | Etotal =17.932 grad(E)=1.632 E(BOND)=11.047 E(ANGL)=12.449 | | E(DIHE)=0.000 E(IMPR)=6.738 E(VDW )=5.105 E(ELEC)=6.559 | | E(CDIH)=1.130 E(NOE )=6.321 E(PLAN)=1.999 | ------------------------------------------------------------------------------- NBONDS: found 63134 intra-atom interactions NBONDS: found 63188 intra-atom interactions NBONDS: found 63252 intra-atom interactions NBONDS: found 63310 intra-atom interactions NBONDS: found 63358 intra-atom interactions NBONDS: found 63387 intra-atom interactions NBONDS: found 63427 intra-atom interactions --------------- step= 20250 at 10.12500 ps -------------------------------- | E(kin)+E(total)=872.507 E(kin)=604.434 temperature=299.522 | | Etotal =268.073 grad(E)=65.675 E(BOND)=210.846 E(ANGL)=343.593 | | E(DIHE)=0.000 E(IMPR)=88.436 E(VDW )=-291.616 E(ELEC)=-142.630 | | E(CDIH)=3.176 E(NOE )=39.187 E(PLAN)=17.081 | ------------------------------------------------------------------------------- NBONDS: found 63384 intra-atom interactions NBONDS: found 63445 intra-atom interactions NBONDS: found 63474 intra-atom interactions NBONDS: found 63491 intra-atom interactions NBONDS: found 63570 intra-atom interactions NBONDS: found 63637 intra-atom interactions NBONDS: found 63633 intra-atom interactions NBONDS: found 63653 intra-atom interactions NBONDS: found 63660 intra-atom interactions NBONDS: found 63618 intra-atom interactions --------------- step= 20500 at 10.25000 ps -------------------------------- | E(kin)+E(total)=902.081 E(kin)=618.647 temperature=306.565 | | Etotal =283.434 grad(E)=64.326 E(BOND)=219.840 E(ANGL)=344.457 | | E(DIHE)=0.000 E(IMPR)=80.860 E(VDW )=-291.973 E(ELEC)=-136.275 | | E(CDIH)=1.062 E(NOE )=48.461 E(PLAN)=17.003 | ------------------------------------------------------------------------------- NBONDS: found 63610 intra-atom interactions NBONDS: found 63625 intra-atom interactions NBONDS: found 63642 intra-atom interactions NBONDS: found 63647 intra-atom interactions NBONDS: found 63627 intra-atom interactions NBONDS: found 63636 intra-atom interactions NBONDS: found 63684 intra-atom interactions NBONDS: found 63669 intra-atom interactions NBONDS: found 63635 intra-atom interactions NBONDS: found 63668 intra-atom interactions NBONDS: found 63664 intra-atom interactions --------------- step= 20750 at 10.37500 ps -------------------------------- | E(kin)+E(total)=881.222 E(kin)=615.417 temperature=304.965 | | Etotal =265.805 grad(E)=65.418 E(BOND)=205.967 E(ANGL)=345.886 | | E(DIHE)=0.000 E(IMPR)=84.327 E(VDW )=-288.337 E(ELEC)=-133.639 | | E(CDIH)=2.021 E(NOE )=33.425 E(PLAN)=16.154 | ------------------------------------------------------------------------------- NBONDS: found 63681 intra-atom interactions NBONDS: found 63710 intra-atom interactions NBONDS: found 63741 intra-atom interactions NBONDS: found 63831 intra-atom interactions NBONDS: found 63869 intra-atom interactions NBONDS: found 63852 intra-atom interactions NBONDS: found 63881 intra-atom interactions NBONDS: found 63882 intra-atom interactions NBONDS: found 63864 intra-atom interactions NBONDS: found 63828 intra-atom interactions NBONDS: found 63797 intra-atom interactions NBONDS: found 63751 intra-atom interactions --------------- step= 21000 at 10.50000 ps -------------------------------- | E(kin)+E(total)=884.655 E(kin)=597.655 temperature=296.163 | | Etotal =287.000 grad(E)=67.438 E(BOND)=221.281 E(ANGL)=347.814 | | E(DIHE)=0.000 E(IMPR)=93.559 E(VDW )=-295.226 E(ELEC)=-141.316 | | E(CDIH)=0.967 E(NOE )=44.114 E(PLAN)=15.807 | ------------------------------------------------------------------------------- NBONDS: found 63696 intra-atom interactions NBONDS: found 63648 intra-atom interactions NBONDS: found 63635 intra-atom interactions NBONDS: found 63578 intra-atom interactions NBONDS: found 63544 intra-atom interactions NBONDS: found 63496 intra-atom interactions NBONDS: found 63445 intra-atom interactions NBONDS: found 63432 intra-atom interactions NBONDS: found 63440 intra-atom interactions NBONDS: found 63413 intra-atom interactions NBONDS: found 63474 intra-atom interactions NBONDS: found 63472 intra-atom interactions --------------- step= 21250 at 10.62500 ps -------------------------------- | E(kin)+E(total)=869.709 E(kin)=618.288 temperature=306.388 | | Etotal =251.421 grad(E)=65.231 E(BOND)=197.511 E(ANGL)=335.653 | | E(DIHE)=0.000 E(IMPR)=92.171 E(VDW )=-295.490 E(ELEC)=-143.334 | | E(CDIH)=2.423 E(NOE )=46.695 E(PLAN)=15.793 | ------------------------------------------------------------------------------- NBONDS: found 63538 intra-atom interactions NBONDS: found 63549 intra-atom interactions NBONDS: found 63629 intra-atom interactions NBONDS: found 63685 intra-atom interactions NBONDS: found 63699 intra-atom interactions NBONDS: found 63738 intra-atom interactions NBONDS: found 63730 intra-atom interactions NBONDS: found 63758 intra-atom interactions NBONDS: found 63786 intra-atom interactions NBONDS: found 63823 intra-atom interactions NBONDS: found 63776 intra-atom interactions --------------- step= 21500 at 10.75000 ps -------------------------------- | E(kin)+E(total)=899.068 E(kin)=592.998 temperature=293.855 | | Etotal =306.071 grad(E)=69.649 E(BOND)=180.626 E(ANGL)=381.413 | | E(DIHE)=0.000 E(IMPR)=102.266 E(VDW )=-289.519 E(ELEC)=-131.592 | | E(CDIH)=2.740 E(NOE )=45.086 E(PLAN)=15.051 | ------------------------------------------------------------------------------- NBONDS: found 63791 intra-atom interactions NBONDS: found 63707 intra-atom interactions NBONDS: found 63716 intra-atom interactions NBONDS: found 63715 intra-atom interactions NBONDS: found 63730 intra-atom interactions NBONDS: found 63762 intra-atom interactions NBONDS: found 63720 intra-atom interactions NBONDS: found 63719 intra-atom interactions NBONDS: found 63756 intra-atom interactions NBONDS: found 63750 intra-atom interactions NBONDS: found 63821 intra-atom interactions --------------- step= 21750 at 10.87500 ps -------------------------------- | E(kin)+E(total)=904.882 E(kin)=591.221 temperature=292.975 | | Etotal =313.661 grad(E)=68.044 E(BOND)=212.393 E(ANGL)=364.713 | | E(DIHE)=0.000 E(IMPR)=96.411 E(VDW )=-293.338 E(ELEC)=-133.531 | | E(CDIH)=3.634 E(NOE )=43.055 E(PLAN)=20.324 | ------------------------------------------------------------------------------- NBONDS: found 63866 intra-atom interactions NBONDS: found 63896 intra-atom interactions NBONDS: found 63928 intra-atom interactions NBONDS: found 63897 intra-atom interactions NBONDS: found 63945 intra-atom interactions NBONDS: found 63870 intra-atom interactions NBONDS: found 63828 intra-atom interactions NBONDS: found 63875 intra-atom interactions NBONDS: found 63900 intra-atom interactions NBONDS: found 63897 intra-atom interactions NBONDS: found 63915 intra-atom interactions --------------- step= 22000 at 11.00000 ps -------------------------------- | E(kin)+E(total)=867.971 E(kin)=645.850 temperature=320.046 | | Etotal =222.120 grad(E)=64.521 E(BOND)=184.343 E(ANGL)=333.034 | | E(DIHE)=0.000 E(IMPR)=86.117 E(VDW )=-282.616 E(ELEC)=-143.422 | | E(CDIH)=1.202 E(NOE )=31.034 E(PLAN)=12.427 | ------------------------------------------------------------------------------- NBONDS: found 63943 intra-atom interactions NBONDS: found 63960 intra-atom interactions NBONDS: found 63931 intra-atom interactions NBONDS: found 63932 intra-atom interactions NBONDS: found 63893 intra-atom interactions NBONDS: found 63907 intra-atom interactions NBONDS: found 63880 intra-atom interactions NBONDS: found 63892 intra-atom interactions NBONDS: found 63849 intra-atom interactions NBONDS: found 63809 intra-atom interactions NBONDS: found 63820 intra-atom interactions NBONDS: found 63790 intra-atom interactions NBONDS: found 63739 intra-atom interactions NBONDS: found 63730 intra-atom interactions --------------- step= 22250 at 11.12500 ps -------------------------------- | E(kin)+E(total)=885.817 E(kin)=595.477 temperature=295.084 | | Etotal =290.340 grad(E)=66.847 E(BOND)=207.399 E(ANGL)=351.252 | | E(DIHE)=0.000 E(IMPR)=89.892 E(VDW )=-290.971 E(ELEC)=-129.598 | | E(CDIH)=0.581 E(NOE )=46.957 E(PLAN)=14.828 | ------------------------------------------------------------------------------- NBONDS: found 63692 intra-atom interactions NBONDS: found 63629 intra-atom interactions NBONDS: found 63622 intra-atom interactions NBONDS: found 63643 intra-atom interactions NBONDS: found 63605 intra-atom interactions NBONDS: found 63587 intra-atom interactions NBONDS: found 63587 intra-atom interactions NBONDS: found 63670 intra-atom interactions NBONDS: found 63629 intra-atom interactions NBONDS: found 63620 intra-atom interactions NBONDS: found 63646 intra-atom interactions --------------- step= 22500 at 11.25000 ps -------------------------------- | E(kin)+E(total)=885.750 E(kin)=609.352 temperature=301.959 | | Etotal =276.398 grad(E)=65.869 E(BOND)=203.616 E(ANGL)=352.563 | | E(DIHE)=0.000 E(IMPR)=87.457 E(VDW )=-289.816 E(ELEC)=-139.858 | | E(CDIH)=2.613 E(NOE )=42.125 E(PLAN)=17.699 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=884.333 E(kin)=605.573 temperature=300.087 | | Etotal =278.760 grad(E)=66.304 E(BOND)=208.890 E(ANGL)=346.346 | | E(DIHE)=0.000 E(IMPR)=91.929 E(VDW )=-290.200 E(ELEC)=-138.196 | | E(CDIH)=1.464 E(NOE )=42.931 E(PLAN)=15.596 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=10.070 E(kin)=12.297 temperature=6.094 | | Etotal =15.411 grad(E)=1.336 E(BOND)=9.269 E(ANGL)=11.223 | | E(DIHE)=0.000 E(IMPR)=6.636 E(VDW )=3.769 E(ELEC)=6.087 | | E(CDIH)=1.071 E(NOE )=5.230 E(PLAN)=2.043 | ------------------------------------------------------------------------------- --------------- averages for last 22500 steps ----------------------------- | E(kin)+E(total)=881.332 E(kin)=605.229 temperature=299.916 | | Etotal =276.103 grad(E)=65.547 E(BOND)=209.299 E(ANGL)=343.730 | | E(DIHE)=0.000 E(IMPR)=88.217 E(VDW )=-288.218 E(ELEC)=-140.200 | | E(CDIH)=1.431 E(NOE )=46.805 E(PLAN)=15.038 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 22500 steps ----------------------- | E(kin)+E(total)=16.939 E(kin)=13.739 temperature=6.808 | | Etotal =17.695 grad(E)=1.624 E(BOND)=10.865 E(ANGL)=12.354 | | E(DIHE)=0.000 E(IMPR)=6.854 E(VDW )=5.023 E(ELEC)=6.547 | | E(CDIH)=1.124 E(NOE )=6.358 E(PLAN)=2.014 | ------------------------------------------------------------------------------- NBONDS: found 63669 intra-atom interactions NBONDS: found 63709 intra-atom interactions NBONDS: found 63772 intra-atom interactions NBONDS: found 63744 intra-atom interactions NBONDS: found 63762 intra-atom interactions NBONDS: found 63842 intra-atom interactions %atoms "A -8 -CYT -HO2'" and "A -9 -URI -H5' " only 1.50 A apart NBONDS: found 63877 intra-atom interactions NBONDS: found 63890 intra-atom interactions NBONDS: found 63914 intra-atom interactions NBONDS: found 63943 intra-atom interactions NBONDS: found 63907 intra-atom interactions NBONDS: found 63933 intra-atom interactions --------------- step= 22750 at 11.37500 ps -------------------------------- | E(kin)+E(total)=868.524 E(kin)=613.443 temperature=303.987 | | Etotal =255.081 grad(E)=64.703 E(BOND)=206.354 E(ANGL)=345.083 | | E(DIHE)=0.000 E(IMPR)=81.478 E(VDW )=-290.252 E(ELEC)=-145.775 | | E(CDIH)=1.883 E(NOE )=40.553 E(PLAN)=15.756 | ------------------------------------------------------------------------------- NBONDS: found 63897 intra-atom interactions NBONDS: found 63830 intra-atom interactions NBONDS: found 63832 intra-atom interactions NBONDS: found 63833 intra-atom interactions NBONDS: found 63784 intra-atom interactions NBONDS: found 63802 intra-atom interactions NBONDS: found 63839 intra-atom interactions NBONDS: found 63781 intra-atom interactions NBONDS: found 63740 intra-atom interactions NBONDS: found 63663 intra-atom interactions --------------- step= 23000 at 11.50000 ps -------------------------------- | E(kin)+E(total)=891.947 E(kin)=613.948 temperature=304.237 | | Etotal =277.999 grad(E)=66.182 E(BOND)=221.015 E(ANGL)=338.314 | | E(DIHE)=0.000 E(IMPR)=88.128 E(VDW )=-291.566 E(ELEC)=-144.782 | | E(CDIH)=1.472 E(NOE )=50.645 E(PLAN)=14.773 | ------------------------------------------------------------------------------- NBONDS: found 63572 intra-atom interactions NBONDS: found 63477 intra-atom interactions NBONDS: found 63469 intra-atom interactions NBONDS: found 63444 intra-atom interactions NBONDS: found 63418 intra-atom interactions NBONDS: found 63403 intra-atom interactions NBONDS: found 63438 intra-atom interactions NBONDS: found 63455 intra-atom interactions --------------- step= 23250 at 11.62500 ps -------------------------------- | E(kin)+E(total)=898.594 E(kin)=601.954 temperature=298.293 | | Etotal =296.640 grad(E)=67.701 E(BOND)=213.940 E(ANGL)=350.950 | | E(DIHE)=0.000 E(IMPR)=95.064 E(VDW )=-286.484 E(ELEC)=-134.345 | | E(CDIH)=4.479 E(NOE )=41.058 E(PLAN)=11.978 | ------------------------------------------------------------------------------- NBONDS: found 63524 intra-atom interactions NBONDS: found 63581 intra-atom interactions NBONDS: found 63606 intra-atom interactions NBONDS: found 63645 intra-atom interactions NBONDS: found 63729 intra-atom interactions NBONDS: found 63751 intra-atom interactions NBONDS: found 63816 intra-atom interactions NBONDS: found 63862 intra-atom interactions NBONDS: found 63911 intra-atom interactions --------------- step= 23500 at 11.75000 ps -------------------------------- | E(kin)+E(total)=873.808 E(kin)=588.075 temperature=291.416 | | Etotal =285.733 grad(E)=66.896 E(BOND)=204.654 E(ANGL)=362.465 | | E(DIHE)=0.000 E(IMPR)=92.363 E(VDW )=-284.856 E(ELEC)=-142.300 | | E(CDIH)=0.688 E(NOE )=39.929 E(PLAN)=12.789 | ------------------------------------------------------------------------------- NBONDS: found 63958 intra-atom interactions NBONDS: found 63947 intra-atom interactions NBONDS: found 63963 intra-atom interactions NBONDS: found 64003 intra-atom interactions NBONDS: found 63984 intra-atom interactions NBONDS: found 64041 intra-atom interactions NBONDS: found 64006 intra-atom interactions NBONDS: found 64050 intra-atom interactions NBONDS: found 64011 intra-atom interactions NBONDS: found 63978 intra-atom interactions --------------- step= 23750 at 11.87500 ps -------------------------------- | E(kin)+E(total)=883.740 E(kin)=607.357 temperature=300.971 | | Etotal =276.383 grad(E)=68.047 E(BOND)=211.478 E(ANGL)=351.546 | | E(DIHE)=0.000 E(IMPR)=89.163 E(VDW )=-287.819 E(ELEC)=-140.856 | | E(CDIH)=0.238 E(NOE )=35.750 E(PLAN)=16.883 | ------------------------------------------------------------------------------- NBONDS: found 63931 intra-atom interactions NBONDS: found 63914 intra-atom interactions NBONDS: found 63853 intra-atom interactions NBONDS: found 63831 intra-atom interactions NBONDS: found 63833 intra-atom interactions NBONDS: found 63776 intra-atom interactions NBONDS: found 63675 intra-atom interactions NBONDS: found 63635 intra-atom interactions --------------- step= 24000 at 12.00000 ps -------------------------------- | E(kin)+E(total)=884.999 E(kin)=595.783 temperature=295.235 | | Etotal =289.216 grad(E)=66.626 E(BOND)=204.665 E(ANGL)=375.534 | | E(DIHE)=0.000 E(IMPR)=90.272 E(VDW )=-295.568 E(ELEC)=-139.281 | | E(CDIH)=0.364 E(NOE )=38.048 E(PLAN)=15.182 | ------------------------------------------------------------------------------- NBONDS: found 63567 intra-atom interactions NBONDS: found 63583 intra-atom interactions NBONDS: found 63550 intra-atom interactions NBONDS: found 63443 intra-atom interactions NBONDS: found 63446 intra-atom interactions NBONDS: found 63482 intra-atom interactions NBONDS: found 63500 intra-atom interactions NBONDS: found 63568 intra-atom interactions --------------- step= 24250 at 12.12500 ps -------------------------------- | E(kin)+E(total)=887.848 E(kin)=611.832 temperature=303.188 | | Etotal =276.016 grad(E)=66.439 E(BOND)=219.431 E(ANGL)=338.684 | | E(DIHE)=0.000 E(IMPR)=87.151 E(VDW )=-283.124 E(ELEC)=-147.870 | | E(CDIH)=0.732 E(NOE )=45.420 E(PLAN)=15.592 | ------------------------------------------------------------------------------- NBONDS: found 63587 intra-atom interactions NBONDS: found 63628 intra-atom interactions NBONDS: found 63584 intra-atom interactions NBONDS: found 63591 intra-atom interactions NBONDS: found 63613 intra-atom interactions NBONDS: found 63661 intra-atom interactions NBONDS: found 63714 intra-atom interactions NBONDS: found 63703 intra-atom interactions --------------- step= 24500 at 12.25000 ps -------------------------------- | E(kin)+E(total)=882.831 E(kin)=580.266 temperature=287.546 | | Etotal =302.565 grad(E)=67.985 E(BOND)=218.808 E(ANGL)=357.254 | | E(DIHE)=0.000 E(IMPR)=89.933 E(VDW )=-284.576 E(ELEC)=-144.500 | | E(CDIH)=3.292 E(NOE )=48.007 E(PLAN)=14.348 | ------------------------------------------------------------------------------- %atoms "A -11 -ADE -HO2'" and "A -12 -URI -H5' " only 1.50 A apart NBONDS: found 63664 intra-atom interactions NBONDS: found 63690 intra-atom interactions NBONDS: found 63673 intra-atom interactions NBONDS: found 63711 intra-atom interactions NBONDS: found 63751 intra-atom interactions NBONDS: found 63745 intra-atom interactions %atoms "A -13 -ADE -HO2'" and "A -14 -ADE -H5' " only 1.47 A apart NBONDS: found 63791 intra-atom interactions NBONDS: found 63797 intra-atom interactions --------------- step= 24750 at 12.37500 ps -------------------------------- | E(kin)+E(total)=879.042 E(kin)=601.811 temperature=298.223 | | Etotal =277.230 grad(E)=65.965 E(BOND)=220.797 E(ANGL)=344.590 | | E(DIHE)=0.000 E(IMPR)=94.504 E(VDW )=-288.745 E(ELEC)=-153.674 | | E(CDIH)=2.919 E(NOE )=39.675 E(PLAN)=17.164 | ------------------------------------------------------------------------------- NBONDS: found 63799 intra-atom interactions NBONDS: found 63776 intra-atom interactions NBONDS: found 63743 intra-atom interactions NBONDS: found 63721 intra-atom interactions NBONDS: found 63727 intra-atom interactions NBONDS: found 63798 intra-atom interactions NBONDS: found 63854 intra-atom interactions --------------- step= 25000 at 12.50000 ps -------------------------------- | E(kin)+E(total)=876.888 E(kin)=591.569 temperature=293.147 | | Etotal =285.319 grad(E)=69.514 E(BOND)=218.281 E(ANGL)=357.512 | | E(DIHE)=0.000 E(IMPR)=88.249 E(VDW )=-288.914 E(ELEC)=-151.977 | | E(CDIH)=0.231 E(NOE )=45.583 E(PLAN)=16.355 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=882.420 E(kin)=605.511 temperature=300.056 | | Etotal =276.909 grad(E)=66.403 E(BOND)=210.959 E(ANGL)=347.328 | | E(DIHE)=0.000 E(IMPR)=88.901 E(VDW )=-288.213 E(ELEC)=-143.098 | | E(CDIH)=1.411 E(NOE )=44.054 E(PLAN)=15.568 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=10.030 E(kin)=12.758 temperature=6.322 | | Etotal =15.769 grad(E)=1.425 E(BOND)=9.854 E(ANGL)=10.766 | | E(DIHE)=0.000 E(IMPR)=6.130 E(VDW )=4.454 E(ELEC)=5.061 | | E(CDIH)=1.209 E(NOE )=5.144 E(PLAN)=2.224 | ------------------------------------------------------------------------------- --------------- averages for last 25000 steps ----------------------------- | E(kin)+E(total)=881.441 E(kin)=605.257 temperature=299.930 | | Etotal =276.184 grad(E)=65.633 E(BOND)=209.465 E(ANGL)=344.090 | | E(DIHE)=0.000 E(IMPR)=88.286 E(VDW )=-288.217 E(ELEC)=-140.490 | | E(CDIH)=1.429 E(NOE )=46.530 E(PLAN)=15.091 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 25000 steps ----------------------- | E(kin)+E(total)=16.383 E(kin)=13.644 temperature=6.761 | | Etotal =17.513 grad(E)=1.625 E(BOND)=10.780 E(ANGL)=12.252 | | E(DIHE)=0.000 E(IMPR)=6.788 E(VDW )=4.969 E(ELEC)=6.472 | | E(CDIH)=1.133 E(NOE )=6.302 E(PLAN)=2.042 | ------------------------------------------------------------------------------- NBONDS: found 63867 intra-atom interactions NBONDS: found 63852 intra-atom interactions NBONDS: found 63856 intra-atom interactions NBONDS: found 63710 intra-atom interactions NBONDS: found 63625 intra-atom interactions NBONDS: found 63504 intra-atom interactions NBONDS: found 63413 intra-atom interactions --------------- step= 25250 at 12.62500 ps -------------------------------- | E(kin)+E(total)=879.027 E(kin)=605.350 temperature=299.976 | | Etotal =273.677 grad(E)=66.594 E(BOND)=212.005 E(ANGL)=350.181 | | E(DIHE)=0.000 E(IMPR)=83.243 E(VDW )=-290.745 E(ELEC)=-142.567 | | E(CDIH)=0.000 E(NOE )=44.357 E(PLAN)=17.203 | ------------------------------------------------------------------------------- NBONDS: found 63380 intra-atom interactions NBONDS: found 63301 intra-atom interactions NBONDS: found 63344 intra-atom interactions NBONDS: found 63333 intra-atom interactions NBONDS: found 63397 intra-atom interactions NBONDS: found 63482 intra-atom interactions --------------- step= 25500 at 12.75000 ps -------------------------------- | E(kin)+E(total)=885.803 E(kin)=605.138 temperature=299.871 | | Etotal =280.665 grad(E)=66.570 E(BOND)=211.969 E(ANGL)=352.189 | | E(DIHE)=0.000 E(IMPR)=93.250 E(VDW )=-300.955 E(ELEC)=-140.117 | | E(CDIH)=1.556 E(NOE )=49.994 E(PLAN)=12.778 | ------------------------------------------------------------------------------- NBONDS: found 63573 intra-atom interactions NBONDS: found 63740 intra-atom interactions NBONDS: found 63728 intra-atom interactions NBONDS: found 63676 intra-atom interactions NBONDS: found 63523 intra-atom interactions NBONDS: found 63418 intra-atom interactions NBONDS: found 63273 intra-atom interactions --------------- step= 25750 at 12.87500 ps -------------------------------- | E(kin)+E(total)=878.469 E(kin)=586.161 temperature=290.468 | | Etotal =292.307 grad(E)=68.701 E(BOND)=223.466 E(ANGL)=342.929 | | E(DIHE)=0.000 E(IMPR)=89.938 E(VDW )=-284.391 E(ELEC)=-135.633 | | E(CDIH)=0.134 E(NOE )=39.820 E(PLAN)=16.045 | ------------------------------------------------------------------------------- NBONDS: found 63160 intra-atom interactions NBONDS: found 63020 intra-atom interactions NBONDS: found 62967 intra-atom interactions NBONDS: found 62954 intra-atom interactions NBONDS: found 62898 intra-atom interactions NBONDS: found 62961 intra-atom interactions --------------- step= 26000 at 13.00000 ps -------------------------------- | E(kin)+E(total)=885.134 E(kin)=601.762 temperature=298.198 | | Etotal =283.372 grad(E)=67.682 E(BOND)=207.286 E(ANGL)=357.655 | | E(DIHE)=0.000 E(IMPR)=85.592 E(VDW )=-291.147 E(ELEC)=-139.704 | | E(CDIH)=0.005 E(NOE )=48.697 E(PLAN)=14.987 | ------------------------------------------------------------------------------- NBONDS: found 62931 intra-atom interactions NBONDS: found 62981 intra-atom interactions NBONDS: found 63055 intra-atom interactions NBONDS: found 63043 intra-atom interactions NBONDS: found 63021 intra-atom interactions NBONDS: found 62989 intra-atom interactions NBONDS: found 62950 intra-atom interactions NBONDS: found 62938 intra-atom interactions NBONDS: found 62905 intra-atom interactions --------------- step= 26250 at 13.12500 ps -------------------------------- | E(kin)+E(total)=883.719 E(kin)=611.533 temperature=303.040 | | Etotal =272.185 grad(E)=66.146 E(BOND)=212.696 E(ANGL)=336.618 | | E(DIHE)=0.000 E(IMPR)=89.843 E(VDW )=-284.317 E(ELEC)=-138.693 | | E(CDIH)=0.797 E(NOE )=40.089 E(PLAN)=15.153 | ------------------------------------------------------------------------------- NBONDS: found 62877 intra-atom interactions NBONDS: found 62837 intra-atom interactions NBONDS: found 62824 intra-atom interactions NBONDS: found 62803 intra-atom interactions NBONDS: found 62766 intra-atom interactions NBONDS: found 62747 intra-atom interactions NBONDS: found 62606 intra-atom interactions NBONDS: found 62623 intra-atom interactions --------------- step= 26500 at 13.25000 ps -------------------------------- | E(kin)+E(total)=896.699 E(kin)=614.808 temperature=304.663 | | Etotal =281.891 grad(E)=68.380 E(BOND)=225.173 E(ANGL)=331.594 | | E(DIHE)=0.000 E(IMPR)=82.916 E(VDW )=-286.160 E(ELEC)=-139.064 | | E(CDIH)=1.474 E(NOE )=49.379 E(PLAN)=16.579 | ------------------------------------------------------------------------------- NBONDS: found 62459 intra-atom interactions NBONDS: found 62487 intra-atom interactions NBONDS: found 62463 intra-atom interactions NBONDS: found 62483 intra-atom interactions NBONDS: found 62459 intra-atom interactions NBONDS: found 62495 intra-atom interactions NBONDS: found 62490 intra-atom interactions --------------- step= 26750 at 13.37500 ps -------------------------------- | E(kin)+E(total)=894.950 E(kin)=599.904 temperature=297.278 | | Etotal =295.046 grad(E)=66.459 E(BOND)=215.904 E(ANGL)=360.049 | | E(DIHE)=0.000 E(IMPR)=90.998 E(VDW )=-291.205 E(ELEC)=-134.916 | | E(CDIH)=0.195 E(NOE )=37.772 E(PLAN)=16.250 | ------------------------------------------------------------------------------- NBONDS: found 62552 intra-atom interactions NBONDS: found 62596 intra-atom interactions NBONDS: found 62700 intra-atom interactions NBONDS: found 62787 intra-atom interactions NBONDS: found 62842 intra-atom interactions NBONDS: found 62840 intra-atom interactions NBONDS: found 62821 intra-atom interactions --------------- step= 27000 at 13.50000 ps -------------------------------- | E(kin)+E(total)=886.991 E(kin)=607.828 temperature=301.204 | | Etotal =279.163 grad(E)=65.902 E(BOND)=221.502 E(ANGL)=327.758 | | E(DIHE)=0.000 E(IMPR)=104.878 E(VDW )=-284.861 E(ELEC)=-151.766 | | E(CDIH)=2.216 E(NOE )=44.068 E(PLAN)=15.368 | ------------------------------------------------------------------------------- NBONDS: found 62829 intra-atom interactions NBONDS: found 62799 intra-atom interactions NBONDS: found 62694 intra-atom interactions NBONDS: found 62637 intra-atom interactions NBONDS: found 62495 intra-atom interactions NBONDS: found 62493 intra-atom interactions NBONDS: found 62583 intra-atom interactions NBONDS: found 62637 intra-atom interactions --------------- step= 27250 at 13.62500 ps -------------------------------- | E(kin)+E(total)=895.095 E(kin)=602.792 temperature=298.709 | | Etotal =292.303 grad(E)=67.981 E(BOND)=237.601 E(ANGL)=334.481 | | E(DIHE)=0.000 E(IMPR)=88.129 E(VDW )=-281.647 E(ELEC)=-143.879 | | E(CDIH)=0.769 E(NOE )=36.136 E(PLAN)=20.711 | ------------------------------------------------------------------------------- NBONDS: found 62719 intra-atom interactions NBONDS: found 62743 intra-atom interactions NBONDS: found 62778 intra-atom interactions NBONDS: found 62873 intra-atom interactions NBONDS: found 62851 intra-atom interactions NBONDS: found 62879 intra-atom interactions NBONDS: found 62945 intra-atom interactions --------------- step= 27500 at 13.75000 ps -------------------------------- | E(kin)+E(total)=874.491 E(kin)=606.093 temperature=300.345 | | Etotal =268.398 grad(E)=64.506 E(BOND)=221.698 E(ANGL)=339.755 | | E(DIHE)=0.000 E(IMPR)=92.118 E(VDW )=-290.637 E(ELEC)=-145.865 | | E(CDIH)=0.507 E(NOE )=32.806 E(PLAN)=18.016 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=886.297 E(kin)=605.492 temperature=300.047 | | Etotal =280.804 grad(E)=66.677 E(BOND)=215.659 E(ANGL)=345.482 | | E(DIHE)=0.000 E(IMPR)=89.433 E(VDW )=-287.383 E(ELEC)=-142.146 | | E(CDIH)=1.301 E(NOE )=42.685 E(PLAN)=15.773 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=8.800 E(kin)=12.626 temperature=6.257 | | Etotal =14.927 grad(E)=1.375 E(BOND)=10.247 E(ANGL)=10.867 | | E(DIHE)=0.000 E(IMPR)=6.188 E(VDW )=4.933 E(ELEC)=5.631 | | E(CDIH)=1.211 E(NOE )=5.481 E(PLAN)=2.147 | ------------------------------------------------------------------------------- --------------- averages for last 27500 steps ----------------------------- | E(kin)+E(total)=881.882 E(kin)=605.279 temperature=299.941 | | Etotal =276.604 grad(E)=65.728 E(BOND)=210.028 E(ANGL)=344.217 | | E(DIHE)=0.000 E(IMPR)=88.390 E(VDW )=-288.141 E(ELEC)=-140.640 | | E(CDIH)=1.417 E(NOE )=46.180 E(PLAN)=15.153 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 27500 steps ----------------------- | E(kin)+E(total)=15.906 E(kin)=13.555 temperature=6.717 | | Etotal =17.345 grad(E)=1.632 E(BOND)=10.879 E(ANGL)=12.139 | | E(DIHE)=0.000 E(IMPR)=6.744 E(VDW )=4.972 E(ELEC)=6.418 | | E(CDIH)=1.141 E(NOE )=6.329 E(PLAN)=2.061 | ------------------------------------------------------------------------------- NBONDS: found 63039 intra-atom interactions NBONDS: found 63171 intra-atom interactions NBONDS: found 63136 intra-atom interactions NBONDS: found 63119 intra-atom interactions NBONDS: found 63046 intra-atom interactions NBONDS: found 63010 intra-atom interactions NBONDS: found 63030 intra-atom interactions --------------- step= 27750 at 13.87500 ps -------------------------------- | E(kin)+E(total)=887.268 E(kin)=600.643 temperature=297.644 | | Etotal =286.625 grad(E)=65.917 E(BOND)=213.640 E(ANGL)=360.255 | | E(DIHE)=0.000 E(IMPR)=89.616 E(VDW )=-294.341 E(ELEC)=-141.688 | | E(CDIH)=0.597 E(NOE )=45.193 E(PLAN)=13.353 | ------------------------------------------------------------------------------- NBONDS: found 63083 intra-atom interactions NBONDS: found 63125 intra-atom interactions NBONDS: found 63101 intra-atom interactions NBONDS: found 63081 intra-atom interactions NBONDS: found 63159 intra-atom interactions NBONDS: found 63181 intra-atom interactions NBONDS: found 63212 intra-atom interactions --------------- step= 28000 at 14.00000 ps -------------------------------- | E(kin)+E(total)=886.068 E(kin)=623.036 temperature=308.741 | | Etotal =263.032 grad(E)=65.223 E(BOND)=216.661 E(ANGL)=329.499 | | E(DIHE)=0.000 E(IMPR)=90.806 E(VDW )=-279.518 E(ELEC)=-148.668 | | E(CDIH)=6.521 E(NOE )=32.913 E(PLAN)=14.817 | ------------------------------------------------------------------------------- NBONDS: found 63193 intra-atom interactions NBONDS: found 63122 intra-atom interactions NBONDS: found 63097 intra-atom interactions NBONDS: found 63087 intra-atom interactions NBONDS: found 63036 intra-atom interactions NBONDS: found 62985 intra-atom interactions NBONDS: found 62888 intra-atom interactions NBONDS: found 62810 intra-atom interactions --------------- step= 28250 at 14.12500 ps -------------------------------- | E(kin)+E(total)=885.971 E(kin)=610.878 temperature=302.716 | | Etotal =275.093 grad(E)=65.039 E(BOND)=206.702 E(ANGL)=350.270 | | E(DIHE)=0.000 E(IMPR)=89.770 E(VDW )=-285.971 E(ELEC)=-145.399 | | E(CDIH)=0.344 E(NOE )=41.540 E(PLAN)=17.836 | ------------------------------------------------------------------------------- NBONDS: found 62727 intra-atom interactions NBONDS: found 62718 intra-atom interactions NBONDS: found 62679 intra-atom interactions NBONDS: found 62603 intra-atom interactions NBONDS: found 62539 intra-atom interactions NBONDS: found 62564 intra-atom interactions NBONDS: found 62564 intra-atom interactions NBONDS: found 62557 intra-atom interactions NBONDS: found 62507 intra-atom interactions --------------- step= 28500 at 14.25000 ps -------------------------------- | E(kin)+E(total)=874.332 E(kin)=582.992 temperature=288.897 | | Etotal =291.339 grad(E)=67.221 E(BOND)=224.094 E(ANGL)=347.794 | | E(DIHE)=0.000 E(IMPR)=97.650 E(VDW )=-292.364 E(ELEC)=-141.123 | | E(CDIH)=0.310 E(NOE )=40.662 E(PLAN)=14.316 | ------------------------------------------------------------------------------- NBONDS: found 62461 intra-atom interactions NBONDS: found 62382 intra-atom interactions %atoms "A -11 -ADE -HO2'" and "A -12 -URI -H5' " only 1.48 A apart NBONDS: found 62324 intra-atom interactions NBONDS: found 62261 intra-atom interactions NBONDS: found 62225 intra-atom interactions NBONDS: found 62163 intra-atom interactions NBONDS: found 62177 intra-atom interactions NBONDS: found 62124 intra-atom interactions --------------- step= 28750 at 14.37500 ps -------------------------------- | E(kin)+E(total)=887.247 E(kin)=623.411 temperature=308.926 | | Etotal =263.836 grad(E)=63.090 E(BOND)=202.659 E(ANGL)=344.503 | | E(DIHE)=0.000 E(IMPR)=84.807 E(VDW )=-280.918 E(ELEC)=-137.461 | | E(CDIH)=2.630 E(NOE )=32.938 E(PLAN)=14.679 | ------------------------------------------------------------------------------- NBONDS: found 62086 intra-atom interactions NBONDS: found 62034 intra-atom interactions NBONDS: found 62042 intra-atom interactions NBONDS: found 62090 intra-atom interactions NBONDS: found 62113 intra-atom interactions NBONDS: found 62184 intra-atom interactions NBONDS: found 62220 intra-atom interactions NBONDS: found 62260 intra-atom interactions %atoms "A -13 -ADE -HO2'" and "A -14 -ADE -H5' " only 1.47 A apart NBONDS: found 62326 intra-atom interactions %atoms "A -11 -ADE -HO2'" and "A -12 -URI -H5' " only 1.37 A apart NBONDS: found 62403 intra-atom interactions NBONDS: found 62414 intra-atom interactions NBONDS: found 62374 intra-atom interactions --------------- step= 29000 at 14.50000 ps -------------------------------- | E(kin)+E(total)=875.980 E(kin)=593.787 temperature=294.247 | | Etotal =282.193 grad(E)=66.949 E(BOND)=222.854 E(ANGL)=337.113 | | E(DIHE)=0.000 E(IMPR)=99.450 E(VDW )=-285.475 E(ELEC)=-141.901 | | E(CDIH)=1.878 E(NOE )=34.943 E(PLAN)=13.332 | ------------------------------------------------------------------------------- NBONDS: found 62386 intra-atom interactions NBONDS: found 62366 intra-atom interactions NBONDS: found 62408 intra-atom interactions NBONDS: found 62394 intra-atom interactions NBONDS: found 62412 intra-atom interactions NBONDS: found 62419 intra-atom interactions NBONDS: found 62401 intra-atom interactions %atoms "A -11 -ADE -HO2'" and "A -12 -URI -H5' " only 1.47 A apart NBONDS: found 62433 intra-atom interactions %atoms "A -11 -ADE -HO2'" and "A -12 -URI -H5' " only 1.49 A apart NBONDS: found 62460 intra-atom interactions NBONDS: found 62521 intra-atom interactions NBONDS: found 62612 intra-atom interactions --------------- step= 29250 at 14.62500 ps -------------------------------- | E(kin)+E(total)=871.749 E(kin)=601.498 temperature=298.068 | | Etotal =270.250 grad(E)=63.941 E(BOND)=206.571 E(ANGL)=355.717 | | E(DIHE)=0.000 E(IMPR)=87.519 E(VDW )=-286.701 E(ELEC)=-147.661 | | E(CDIH)=1.458 E(NOE )=37.143 E(PLAN)=16.205 | ------------------------------------------------------------------------------- NBONDS: found 62592 intra-atom interactions NBONDS: found 62575 intra-atom interactions NBONDS: found 62535 intra-atom interactions NBONDS: found 62534 intra-atom interactions NBONDS: found 62535 intra-atom interactions NBONDS: found 62511 intra-atom interactions NBONDS: found 62567 intra-atom interactions NBONDS: found 62501 intra-atom interactions NBONDS: found 62485 intra-atom interactions NBONDS: found 62496 intra-atom interactions --------------- step= 29500 at 14.75000 ps -------------------------------- | E(kin)+E(total)=873.607 E(kin)=606.058 temperature=300.327 | | Etotal =267.549 grad(E)=66.886 E(BOND)=192.954 E(ANGL)=358.512 | | E(DIHE)=0.000 E(IMPR)=97.635 E(VDW )=-288.090 E(ELEC)=-142.298 | | E(CDIH)=0.022 E(NOE )=32.847 E(PLAN)=15.966 | ------------------------------------------------------------------------------- NBONDS: found 62469 intra-atom interactions NBONDS: found 62496 intra-atom interactions NBONDS: found 62534 intra-atom interactions NBONDS: found 62519 intra-atom interactions NBONDS: found 62565 intra-atom interactions NBONDS: found 62579 intra-atom interactions NBONDS: found 62639 intra-atom interactions NBONDS: found 62700 intra-atom interactions NBONDS: found 62726 intra-atom interactions NBONDS: found 62750 intra-atom interactions NBONDS: found 62745 intra-atom interactions --------------- step= 29750 at 14.87500 ps -------------------------------- | E(kin)+E(total)=879.584 E(kin)=601.051 temperature=297.846 | | Etotal =278.532 grad(E)=65.998 E(BOND)=220.232 E(ANGL)=346.582 | | E(DIHE)=0.000 E(IMPR)=89.636 E(VDW )=-282.915 E(ELEC)=-151.116 | | E(CDIH)=2.248 E(NOE )=37.479 E(PLAN)=16.387 | ------------------------------------------------------------------------------- NBONDS: found 62717 intra-atom interactions NBONDS: found 62781 intra-atom interactions NBONDS: found 62769 intra-atom interactions NBONDS: found 62811 intra-atom interactions NBONDS: found 62825 intra-atom interactions NBONDS: found 62872 intra-atom interactions NBONDS: found 62880 intra-atom interactions NBONDS: found 62922 intra-atom interactions NBONDS: found 62912 intra-atom interactions NBONDS: found 63004 intra-atom interactions NBONDS: found 63022 intra-atom interactions --------------- step= 30000 at 15.00000 ps -------------------------------- | E(kin)+E(total)=874.108 E(kin)=595.667 temperature=295.178 | | Etotal =278.441 grad(E)=69.957 E(BOND)=224.528 E(ANGL)=349.903 | | E(DIHE)=0.000 E(IMPR)=83.019 E(VDW )=-290.023 E(ELEC)=-137.832 | | E(CDIH)=0.709 E(NOE )=34.614 E(PLAN)=13.524 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=884.896 E(kin)=605.480 temperature=300.041 | | Etotal =279.416 grad(E)=66.591 E(BOND)=215.633 E(ANGL)=347.408 | | E(DIHE)=0.000 E(IMPR)=89.527 E(VDW )=-287.117 E(ELEC)=-143.666 | | E(CDIH)=1.475 E(NOE )=40.739 E(PLAN)=15.417 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=9.764 E(kin)=12.391 temperature=6.140 | | Etotal =15.303 grad(E)=1.321 E(BOND)=10.024 E(ANGL)=12.122 | | E(DIHE)=0.000 E(IMPR)=6.524 E(VDW )=4.414 E(ELEC)=4.145 | | E(CDIH)=1.210 E(NOE )=5.311 E(PLAN)=1.827 | ------------------------------------------------------------------------------- --------------- averages for last 30000 steps ----------------------------- | E(kin)+E(total)=882.133 E(kin)=605.295 temperature=299.949 | | Etotal =276.838 grad(E)=65.800 E(BOND)=210.495 E(ANGL)=344.483 | | E(DIHE)=0.000 E(IMPR)=88.485 E(VDW )=-288.056 E(ELEC)=-140.892 | | E(CDIH)=1.422 E(NOE )=45.727 E(PLAN)=15.175 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 30000 steps ----------------------- | E(kin)+E(total)=15.510 E(kin)=13.462 temperature=6.671 | | Etotal =17.202 grad(E)=1.626 E(BOND)=10.921 E(ANGL)=12.170 | | E(DIHE)=0.000 E(IMPR)=6.733 E(VDW )=4.936 E(ELEC)=6.316 | | E(CDIH)=1.147 E(NOE )=6.429 E(PLAN)=2.044 | ------------------------------------------------------------------------------- NBONDS: found 63135 intra-atom interactions NBONDS: found 63218 intra-atom interactions NBONDS: found 63332 intra-atom interactions NBONDS: found 63419 intra-atom interactions NBONDS: found 63492 intra-atom interactions NBONDS: found 63541 intra-atom interactions NBONDS: found 63630 intra-atom interactions NBONDS: found 63633 intra-atom interactions --------------- step= 30250 at 15.12500 ps -------------------------------- | E(kin)+E(total)=883.068 E(kin)=599.571 temperature=297.113 | | Etotal =283.497 grad(E)=65.927 E(BOND)=217.561 E(ANGL)=343.293 | | E(DIHE)=0.000 E(IMPR)=91.124 E(VDW )=-291.524 E(ELEC)=-135.636 | | E(CDIH)=1.518 E(NOE )=41.240 E(PLAN)=15.921 | ------------------------------------------------------------------------------- NBONDS: found 63590 intra-atom interactions NBONDS: found 63483 intra-atom interactions NBONDS: found 63457 intra-atom interactions NBONDS: found 63417 intra-atom interactions NBONDS: found 63400 intra-atom interactions NBONDS: found 63365 intra-atom interactions NBONDS: found 63328 intra-atom interactions NBONDS: found 63392 intra-atom interactions --------------- step= 30500 at 15.25000 ps -------------------------------- | E(kin)+E(total)=880.992 E(kin)=609.722 temperature=302.143 | | Etotal =271.270 grad(E)=67.285 E(BOND)=213.774 E(ANGL)=342.847 | | E(DIHE)=0.000 E(IMPR)=89.477 E(VDW )=-289.216 E(ELEC)=-143.455 | | E(CDIH)=1.527 E(NOE )=42.228 E(PLAN)=14.090 | ------------------------------------------------------------------------------- NBONDS: found 63311 intra-atom interactions NBONDS: found 63304 intra-atom interactions NBONDS: found 63326 intra-atom interactions NBONDS: found 63377 intra-atom interactions NBONDS: found 63435 intra-atom interactions NBONDS: found 63464 intra-atom interactions NBONDS: found 63472 intra-atom interactions --------------- step= 30750 at 15.37500 ps -------------------------------- | E(kin)+E(total)=895.388 E(kin)=589.229 temperature=291.988 | | Etotal =306.159 grad(E)=69.370 E(BOND)=220.072 E(ANGL)=364.643 | | E(DIHE)=0.000 E(IMPR)=92.891 E(VDW )=-285.938 E(ELEC)=-147.920 | | E(CDIH)=1.687 E(NOE )=41.596 E(PLAN)=19.127 | ------------------------------------------------------------------------------- NBONDS: found 63443 intra-atom interactions NBONDS: found 63491 intra-atom interactions NBONDS: found 63591 intra-atom interactions NBONDS: found 63637 intra-atom interactions NBONDS: found 63716 intra-atom interactions NBONDS: found 63779 intra-atom interactions NBONDS: found 63897 intra-atom interactions --------------- step= 31000 at 15.50000 ps -------------------------------- | E(kin)+E(total)=872.335 E(kin)=632.626 temperature=313.493 | | Etotal =239.709 grad(E)=65.069 E(BOND)=192.990 E(ANGL)=352.902 | | E(DIHE)=0.000 E(IMPR)=81.884 E(VDW )=-289.786 E(ELEC)=-150.333 | | E(CDIH)=1.151 E(NOE )=35.811 E(PLAN)=15.091 | ------------------------------------------------------------------------------- NBONDS: found 64009 intra-atom interactions NBONDS: found 64020 intra-atom interactions NBONDS: found 64024 intra-atom interactions NBONDS: found 64085 intra-atom interactions NBONDS: found 64164 intra-atom interactions NBONDS: found 64216 intra-atom interactions NBONDS: found 64266 intra-atom interactions --------------- step= 31250 at 15.62500 ps -------------------------------- | E(kin)+E(total)=861.662 E(kin)=608.902 temperature=301.736 | | Etotal =252.760 grad(E)=66.836 E(BOND)=208.199 E(ANGL)=342.183 | | E(DIHE)=0.000 E(IMPR)=92.215 E(VDW )=-295.653 E(ELEC)=-146.356 | | E(CDIH)=0.000 E(NOE )=37.629 E(PLAN)=14.543 | ------------------------------------------------------------------------------- NBONDS: found 64338 intra-atom interactions NBONDS: found 64344 intra-atom interactions NBONDS: found 64256 intra-atom interactions NBONDS: found 64263 intra-atom interactions NBONDS: found 64239 intra-atom interactions NBONDS: found 64190 intra-atom interactions NBONDS: found 64193 intra-atom interactions NBONDS: found 64183 intra-atom interactions --------------- step= 31500 at 15.75000 ps -------------------------------- | E(kin)+E(total)=889.717 E(kin)=597.714 temperature=296.192 | | Etotal =292.003 grad(E)=64.877 E(BOND)=219.816 E(ANGL)=347.423 | | E(DIHE)=0.000 E(IMPR)=90.549 E(VDW )=-287.924 E(ELEC)=-139.893 | | E(CDIH)=0.937 E(NOE )=45.766 E(PLAN)=15.328 | ------------------------------------------------------------------------------- NBONDS: found 64000 intra-atom interactions NBONDS: found 63991 intra-atom interactions NBONDS: found 63933 intra-atom interactions NBONDS: found 63873 intra-atom interactions NBONDS: found 63922 intra-atom interactions NBONDS: found 63866 intra-atom interactions --------------- step= 31750 at 15.87500 ps -------------------------------- | E(kin)+E(total)=872.269 E(kin)=613.443 temperature=303.987 | | Etotal =258.826 grad(E)=65.317 E(BOND)=197.183 E(ANGL)=358.274 | | E(DIHE)=0.000 E(IMPR)=87.084 E(VDW )=-291.339 E(ELEC)=-149.696 | | E(CDIH)=0.117 E(NOE )=41.688 E(PLAN)=15.516 | ------------------------------------------------------------------------------- NBONDS: found 63889 intra-atom interactions NBONDS: found 63911 intra-atom interactions NBONDS: found 63757 intra-atom interactions NBONDS: found 63647 intra-atom interactions NBONDS: found 63581 intra-atom interactions NBONDS: found 63575 intra-atom interactions NBONDS: found 63583 intra-atom interactions --------------- step= 32000 at 16.00000 ps -------------------------------- | E(kin)+E(total)=890.882 E(kin)=620.068 temperature=307.270 | | Etotal =270.813 grad(E)=68.212 E(BOND)=217.390 E(ANGL)=346.176 | | E(DIHE)=0.000 E(IMPR)=88.674 E(VDW )=-288.874 E(ELEC)=-146.103 | | E(CDIH)=0.404 E(NOE )=39.404 E(PLAN)=13.743 | ------------------------------------------------------------------------------- NBONDS: found 63706 intra-atom interactions NBONDS: found 63705 intra-atom interactions NBONDS: found 63766 intra-atom interactions NBONDS: found 63728 intra-atom interactions NBONDS: found 63715 intra-atom interactions NBONDS: found 63612 intra-atom interactions NBONDS: found 63547 intra-atom interactions --------------- step= 32250 at 16.12500 ps -------------------------------- | E(kin)+E(total)=869.140 E(kin)=606.411 temperature=300.502 | | Etotal =262.729 grad(E)=68.226 E(BOND)=214.359 E(ANGL)=329.576 | | E(DIHE)=0.000 E(IMPR)=95.654 E(VDW )=-287.845 E(ELEC)=-143.059 | | E(CDIH)=0.536 E(NOE )=38.364 E(PLAN)=15.144 | ------------------------------------------------------------------------------- NBONDS: found 63527 intra-atom interactions NBONDS: found 63541 intra-atom interactions NBONDS: found 63532 intra-atom interactions NBONDS: found 63597 intra-atom interactions NBONDS: found 63634 intra-atom interactions NBONDS: found 63774 intra-atom interactions NBONDS: found 63800 intra-atom interactions --------------- step= 32500 at 16.25000 ps -------------------------------- | E(kin)+E(total)=893.181 E(kin)=615.164 temperature=304.840 | | Etotal =278.017 grad(E)=66.430 E(BOND)=206.123 E(ANGL)=360.148 | | E(DIHE)=0.000 E(IMPR)=87.976 E(VDW )=-292.513 E(ELEC)=-148.992 | | E(CDIH)=1.803 E(NOE )=48.510 E(PLAN)=14.962 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=883.107 E(kin)=605.418 temperature=300.010 | | Etotal =277.689 grad(E)=67.484 E(BOND)=211.443 E(ANGL)=349.353 | | E(DIHE)=0.000 E(IMPR)=91.251 E(VDW )=-289.578 E(ELEC)=-143.752 | | E(CDIH)=1.338 E(NOE )=42.029 E(PLAN)=15.605 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=9.074 E(kin)=13.028 temperature=6.456 | | Etotal =15.404 grad(E)=1.456 E(BOND)=9.836 E(ANGL)=11.158 | | E(DIHE)=0.000 E(IMPR)=6.655 E(VDW )=4.452 E(ELEC)=5.156 | | E(CDIH)=1.084 E(NOE )=5.531 E(PLAN)=2.429 | ------------------------------------------------------------------------------- --------------- averages for last 32500 steps ----------------------------- | E(kin)+E(total)=882.208 E(kin)=605.305 temperature=299.954 | | Etotal =276.903 grad(E)=65.929 E(BOND)=210.568 E(ANGL)=344.857 | | E(DIHE)=0.000 E(IMPR)=88.697 E(VDW )=-288.173 E(ELEC)=-141.112 | | E(CDIH)=1.416 E(NOE )=45.442 E(PLAN)=15.208 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 32500 steps ----------------------- | E(kin)+E(total)=15.115 E(kin)=13.429 temperature=6.655 | | Etotal =17.072 grad(E)=1.675 E(BOND)=10.844 E(ANGL)=12.164 | | E(DIHE)=0.000 E(IMPR)=6.767 E(VDW )=4.917 E(ELEC)=6.281 | | E(CDIH)=1.142 E(NOE )=6.440 E(PLAN)=2.079 | ------------------------------------------------------------------------------- NBONDS: found 63881 intra-atom interactions NBONDS: found 63971 intra-atom interactions NBONDS: found 63963 intra-atom interactions NBONDS: found 63918 intra-atom interactions NBONDS: found 63817 intra-atom interactions NBONDS: found 63768 intra-atom interactions --------------- step= 32750 at 16.37500 ps -------------------------------- | E(kin)+E(total)=866.816 E(kin)=620.682 temperature=307.574 | | Etotal =246.135 grad(E)=65.542 E(BOND)=201.267 E(ANGL)=334.201 | | E(DIHE)=0.000 E(IMPR)=92.897 E(VDW )=-294.896 E(ELEC)=-143.800 | | E(CDIH)=3.529 E(NOE )=36.263 E(PLAN)=16.673 | ------------------------------------------------------------------------------- NBONDS: found 63715 intra-atom interactions NBONDS: found 63609 intra-atom interactions NBONDS: found 63562 intra-atom interactions NBONDS: found 63451 intra-atom interactions NBONDS: found 63405 intra-atom interactions NBONDS: found 63358 intra-atom interactions --------------- step= 33000 at 16.50000 ps -------------------------------- | E(kin)+E(total)=880.002 E(kin)=607.555 temperature=301.069 | | Etotal =272.447 grad(E)=65.984 E(BOND)=212.120 E(ANGL)=347.242 | | E(DIHE)=0.000 E(IMPR)=80.303 E(VDW )=-293.315 E(ELEC)=-144.988 | | E(CDIH)=2.715 E(NOE )=49.774 E(PLAN)=18.596 | ------------------------------------------------------------------------------- NBONDS: found 63310 intra-atom interactions NBONDS: found 63256 intra-atom interactions NBONDS: found 63247 intra-atom interactions NBONDS: found 63143 intra-atom interactions NBONDS: found 63172 intra-atom interactions %atoms "A -11 -ADE -HO2'" and "A -12 -URI -H5' " only 1.50 A apart NBONDS: found 63225 intra-atom interactions --------------- step= 33250 at 16.62500 ps -------------------------------- | E(kin)+E(total)=890.872 E(kin)=601.808 temperature=298.221 | | Etotal =289.064 grad(E)=68.500 E(BOND)=212.759 E(ANGL)=346.942 | | E(DIHE)=0.000 E(IMPR)=100.246 E(VDW )=-282.127 E(ELEC)=-147.633 | | E(CDIH)=0.511 E(NOE )=38.261 E(PLAN)=20.105 | ------------------------------------------------------------------------------- NBONDS: found 63361 intra-atom interactions NBONDS: found 63323 intra-atom interactions NBONDS: found 63292 intra-atom interactions NBONDS: found 63220 intra-atom interactions NBONDS: found 63169 intra-atom interactions --------------- step= 33500 at 16.75000 ps -------------------------------- | E(kin)+E(total)=892.819 E(kin)=571.912 temperature=283.406 | | Etotal =320.908 grad(E)=71.082 E(BOND)=222.265 E(ANGL)=368.832 | | E(DIHE)=0.000 E(IMPR)=102.141 E(VDW )=-291.743 E(ELEC)=-138.770 | | E(CDIH)=0.037 E(NOE )=42.407 E(PLAN)=15.738 | ------------------------------------------------------------------------------- NBONDS: found 63117 intra-atom interactions NBONDS: found 63100 intra-atom interactions NBONDS: found 63223 intra-atom interactions NBONDS: found 63274 intra-atom interactions NBONDS: found 63322 intra-atom interactions NBONDS: found 63388 intra-atom interactions --------------- step= 33750 at 16.87500 ps -------------------------------- | E(kin)+E(total)=878.288 E(kin)=587.955 temperature=291.356 | | Etotal =290.333 grad(E)=67.600 E(BOND)=228.359 E(ANGL)=351.389 | | E(DIHE)=0.000 E(IMPR)=84.636 E(VDW )=-282.191 E(ELEC)=-148.276 | | E(CDIH)=0.003 E(NOE )=38.614 E(PLAN)=17.799 | ------------------------------------------------------------------------------- NBONDS: found 63402 intra-atom interactions NBONDS: found 63392 intra-atom interactions NBONDS: found 63294 intra-atom interactions NBONDS: found 63163 intra-atom interactions NBONDS: found 63080 intra-atom interactions NBONDS: found 63003 intra-atom interactions --------------- step= 34000 at 17.00000 ps -------------------------------- | E(kin)+E(total)=887.387 E(kin)=599.968 temperature=297.309 | | Etotal =287.419 grad(E)=68.556 E(BOND)=231.183 E(ANGL)=346.301 | | E(DIHE)=0.000 E(IMPR)=90.335 E(VDW )=-295.905 E(ELEC)=-142.017 | | E(CDIH)=2.534 E(NOE )=38.402 E(PLAN)=16.587 | ------------------------------------------------------------------------------- NBONDS: found 62893 intra-atom interactions NBONDS: found 62903 intra-atom interactions NBONDS: found 62922 intra-atom interactions NBONDS: found 62972 intra-atom interactions NBONDS: found 63045 intra-atom interactions NBONDS: found 63184 intra-atom interactions NBONDS: found 63266 intra-atom interactions --------------- step= 34250 at 17.12500 ps -------------------------------- | E(kin)+E(total)=874.969 E(kin)=614.680 temperature=304.600 | | Etotal =260.289 grad(E)=65.904 E(BOND)=211.735 E(ANGL)=346.459 | | E(DIHE)=0.000 E(IMPR)=94.078 E(VDW )=-287.330 E(ELEC)=-155.831 | | E(CDIH)=1.425 E(NOE )=34.841 E(PLAN)=14.912 | ------------------------------------------------------------------------------- NBONDS: found 63311 intra-atom interactions NBONDS: found 63418 intra-atom interactions NBONDS: found 63431 intra-atom interactions NBONDS: found 63545 intra-atom interactions NBONDS: found 63611 intra-atom interactions NBONDS: found 63688 intra-atom interactions --------------- step= 34500 at 17.25000 ps -------------------------------- | E(kin)+E(total)=876.405 E(kin)=619.764 temperature=307.119 | | Etotal =256.641 grad(E)=66.072 E(BOND)=208.516 E(ANGL)=343.501 | | E(DIHE)=0.000 E(IMPR)=88.799 E(VDW )=-291.070 E(ELEC)=-147.941 | | E(CDIH)=3.188 E(NOE )=34.136 E(PLAN)=17.512 | ------------------------------------------------------------------------------- NBONDS: found 63715 intra-atom interactions NBONDS: found 63752 intra-atom interactions NBONDS: found 63818 intra-atom interactions NBONDS: found 63859 intra-atom interactions NBONDS: found 63823 intra-atom interactions NBONDS: found 63791 intra-atom interactions NBONDS: found 63765 intra-atom interactions --------------- step= 34750 at 17.37500 ps -------------------------------- | E(kin)+E(total)=883.218 E(kin)=617.088 temperature=305.793 | | Etotal =266.131 grad(E)=68.935 E(BOND)=205.371 E(ANGL)=340.758 | | E(DIHE)=0.000 E(IMPR)=89.329 E(VDW )=-292.834 E(ELEC)=-146.872 | | E(CDIH)=0.111 E(NOE )=54.432 E(PLAN)=15.835 | ------------------------------------------------------------------------------- NBONDS: found 63717 intra-atom interactions NBONDS: found 63719 intra-atom interactions NBONDS: found 63768 intra-atom interactions NBONDS: found 63816 intra-atom interactions NBONDS: found 63860 intra-atom interactions NBONDS: found 63882 intra-atom interactions NBONDS: found 63905 intra-atom interactions --------------- step= 35000 at 17.50000 ps -------------------------------- | E(kin)+E(total)=886.144 E(kin)=608.861 temperature=301.716 | | Etotal =277.283 grad(E)=68.089 E(BOND)=209.992 E(ANGL)=342.906 | | E(DIHE)=0.000 E(IMPR)=95.416 E(VDW )=-291.177 E(ELEC)=-146.660 | | E(CDIH)=1.437 E(NOE )=51.056 E(PLAN)=14.313 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=881.566 E(kin)=605.519 temperature=300.060 | | Etotal =276.047 grad(E)=67.870 E(BOND)=216.399 E(ANGL)=344.782 | | E(DIHE)=0.000 E(IMPR)=89.877 E(VDW )=-289.072 E(ELEC)=-145.421 | | E(CDIH)=1.297 E(NOE )=42.700 E(PLAN)=15.485 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=9.995 E(kin)=12.884 temperature=6.384 | | Etotal =15.867 grad(E)=1.377 E(BOND)=10.010 E(ANGL)=11.249 | | E(DIHE)=0.000 E(IMPR)=5.775 E(VDW )=4.214 E(ELEC)=5.561 | | E(CDIH)=1.076 E(NOE )=6.095 E(PLAN)=2.232 | ------------------------------------------------------------------------------- --------------- averages for last 35000 steps ----------------------------- | E(kin)+E(total)=882.162 E(kin)=605.320 temperature=299.962 | | Etotal =276.842 grad(E)=66.068 E(BOND)=210.985 E(ANGL)=344.852 | | E(DIHE)=0.000 E(IMPR)=88.782 E(VDW )=-288.237 E(ELEC)=-141.420 | | E(CDIH)=1.407 E(NOE )=45.246 E(PLAN)=15.228 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 35000 steps ----------------------- | E(kin)+E(total)=14.809 E(kin)=13.391 temperature=6.636 | | Etotal =16.990 grad(E)=1.729 E(BOND)=10.891 E(ANGL)=12.101 | | E(DIHE)=0.000 E(IMPR)=6.708 E(VDW )=4.876 E(ELEC)=6.330 | | E(CDIH)=1.138 E(NOE )=6.455 E(PLAN)=2.092 | ------------------------------------------------------------------------------- NBONDS: found 63994 intra-atom interactions NBONDS: found 64012 intra-atom interactions NBONDS: found 64073 intra-atom interactions NBONDS: found 64134 intra-atom interactions NBONDS: found 64189 intra-atom interactions NBONDS: found 64154 intra-atom interactions NBONDS: found 64059 intra-atom interactions NBONDS: found 64014 intra-atom interactions --------------- step= 35250 at 17.62500 ps -------------------------------- | E(kin)+E(total)=885.768 E(kin)=616.868 temperature=305.684 | | Etotal =268.899 grad(E)=68.151 E(BOND)=220.463 E(ANGL)=333.336 | | E(DIHE)=0.000 E(IMPR)=91.937 E(VDW )=-293.666 E(ELEC)=-143.676 | | E(CDIH)=2.193 E(NOE )=41.637 E(PLAN)=16.676 | ------------------------------------------------------------------------------- NBONDS: found 64007 intra-atom interactions NBONDS: found 63974 intra-atom interactions NBONDS: found 63895 intra-atom interactions NBONDS: found 63885 intra-atom interactions NBONDS: found 63919 intra-atom interactions NBONDS: found 63928 intra-atom interactions NBONDS: found 63930 intra-atom interactions NBONDS: found 63989 intra-atom interactions NBONDS: found 64052 intra-atom interactions --------------- step= 35500 at 17.75000 ps -------------------------------- | E(kin)+E(total)=873.257 E(kin)=633.263 temperature=313.808 | | Etotal =239.994 grad(E)=65.412 E(BOND)=206.160 E(ANGL)=331.729 | | E(DIHE)=0.000 E(IMPR)=79.938 E(VDW )=-290.915 E(ELEC)=-148.296 | | E(CDIH)=2.281 E(NOE )=42.274 E(PLAN)=16.822 | ------------------------------------------------------------------------------- NBONDS: found 64006 intra-atom interactions NBONDS: found 64087 intra-atom interactions NBONDS: found 63980 intra-atom interactions NBONDS: found 63917 intra-atom interactions NBONDS: found 63913 intra-atom interactions NBONDS: found 63886 intra-atom interactions NBONDS: found 63861 intra-atom interactions --------------- step= 35750 at 17.87500 ps -------------------------------- | E(kin)+E(total)=882.569 E(kin)=591.835 temperature=293.279 | | Etotal =290.734 grad(E)=71.006 E(BOND)=220.668 E(ANGL)=357.576 | | E(DIHE)=0.000 E(IMPR)=100.427 E(VDW )=-305.378 E(ELEC)=-137.744 | | E(CDIH)=0.872 E(NOE )=38.919 E(PLAN)=15.395 | ------------------------------------------------------------------------------- NBONDS: found 63807 intra-atom interactions NBONDS: found 63739 intra-atom interactions NBONDS: found 63704 intra-atom interactions NBONDS: found 63624 intra-atom interactions NBONDS: found 63479 intra-atom interactions NBONDS: found 63352 intra-atom interactions NBONDS: found 63317 intra-atom interactions NBONDS: found 63201 intra-atom interactions --------------- step= 36000 at 18.00000 ps -------------------------------- | E(kin)+E(total)=893.775 E(kin)=609.376 temperature=301.971 | | Etotal =284.400 grad(E)=68.862 E(BOND)=202.061 E(ANGL)=359.868 | | E(DIHE)=0.000 E(IMPR)=93.960 E(VDW )=-293.756 E(ELEC)=-135.379 | | E(CDIH)=3.519 E(NOE )=36.785 E(PLAN)=17.342 | ------------------------------------------------------------------------------- NBONDS: found 63100 intra-atom interactions NBONDS: found 63049 intra-atom interactions NBONDS: found 63054 intra-atom interactions NBONDS: found 63101 intra-atom interactions NBONDS: found 63068 intra-atom interactions NBONDS: found 63030 intra-atom interactions NBONDS: found 62952 intra-atom interactions --------------- step= 36250 at 18.12500 ps -------------------------------- | E(kin)+E(total)=879.237 E(kin)=596.178 temperature=295.431 | | Etotal =283.059 grad(E)=68.337 E(BOND)=217.409 E(ANGL)=361.293 | | E(DIHE)=0.000 E(IMPR)=93.979 E(VDW )=-291.471 E(ELEC)=-148.829 | | E(CDIH)=3.074 E(NOE )=31.718 E(PLAN)=15.886 | ------------------------------------------------------------------------------- NBONDS: found 62840 intra-atom interactions NBONDS: found 62847 intra-atom interactions NBONDS: found 62806 intra-atom interactions NBONDS: found 62762 intra-atom interactions NBONDS: found 62751 intra-atom interactions NBONDS: found 62695 intra-atom interactions NBONDS: found 62668 intra-atom interactions --------------- step= 36500 at 18.25000 ps -------------------------------- | E(kin)+E(total)=894.915 E(kin)=613.063 temperature=303.799 | | Etotal =281.851 grad(E)=69.305 E(BOND)=217.061 E(ANGL)=334.908 | | E(DIHE)=0.000 E(IMPR)=88.046 E(VDW )=-290.998 E(ELEC)=-130.285 | | E(CDIH)=0.526 E(NOE )=42.501 E(PLAN)=20.094 | ------------------------------------------------------------------------------- NBONDS: found 62668 intra-atom interactions NBONDS: found 62739 intra-atom interactions NBONDS: found 62814 intra-atom interactions NBONDS: found 62850 intra-atom interactions NBONDS: found 62929 intra-atom interactions NBONDS: found 62949 intra-atom interactions %atoms "A -13 -ADE -HO2'" and "A -14 -ADE -H5' " only 1.40 A apart NBONDS: found 62943 intra-atom interactions NBONDS: found 62961 intra-atom interactions --------------- step= 36750 at 18.37500 ps -------------------------------- | E(kin)+E(total)=890.010 E(kin)=591.924 temperature=293.323 | | Etotal =298.086 grad(E)=69.020 E(BOND)=217.231 E(ANGL)=369.461 | | E(DIHE)=0.000 E(IMPR)=88.540 E(VDW )=-289.460 E(ELEC)=-140.023 | | E(CDIH)=1.474 E(NOE )=36.454 E(PLAN)=14.409 | ------------------------------------------------------------------------------- NBONDS: found 62968 intra-atom interactions NBONDS: found 62926 intra-atom interactions NBONDS: found 62925 intra-atom interactions NBONDS: found 62941 intra-atom interactions NBONDS: found 62857 intra-atom interactions NBONDS: found 62814 intra-atom interactions NBONDS: found 62780 intra-atom interactions NBONDS: found 62720 intra-atom interactions NBONDS: found 62693 intra-atom interactions NBONDS: found 62674 intra-atom interactions --------------- step= 37000 at 18.50000 ps -------------------------------- | E(kin)+E(total)=895.653 E(kin)=614.401 temperature=304.462 | | Etotal =281.252 grad(E)=69.696 E(BOND)=212.402 E(ANGL)=351.126 | | E(DIHE)=0.000 E(IMPR)=96.215 E(VDW )=-296.743 E(ELEC)=-137.618 | | E(CDIH)=2.817 E(NOE )=37.294 E(PLAN)=15.758 | ------------------------------------------------------------------------------- NBONDS: found 62656 intra-atom interactions NBONDS: found 62639 intra-atom interactions NBONDS: found 62601 intra-atom interactions NBONDS: found 62597 intra-atom interactions NBONDS: found 62609 intra-atom interactions NBONDS: found 62615 intra-atom interactions NBONDS: found 62496 intra-atom interactions NBONDS: found 62490 intra-atom interactions NBONDS: found 62543 intra-atom interactions --------------- step= 37250 at 18.62500 ps -------------------------------- | E(kin)+E(total)=888.563 E(kin)=611.836 temperature=303.190 | | Etotal =276.727 grad(E)=68.972 E(BOND)=208.910 E(ANGL)=337.842 | | E(DIHE)=0.000 E(IMPR)=97.226 E(VDW )=-290.249 E(ELEC)=-138.983 | | E(CDIH)=2.017 E(NOE )=45.835 E(PLAN)=14.131 | ------------------------------------------------------------------------------- NBONDS: found 62556 intra-atom interactions NBONDS: found 62567 intra-atom interactions NBONDS: found 62581 intra-atom interactions NBONDS: found 62567 intra-atom interactions NBONDS: found 62573 intra-atom interactions NBONDS: found 62570 intra-atom interactions NBONDS: found 62555 intra-atom interactions NBONDS: found 62521 intra-atom interactions NBONDS: found 62504 intra-atom interactions NBONDS: found 62527 intra-atom interactions NBONDS: found 62462 intra-atom interactions NBONDS: found 62431 intra-atom interactions NBONDS: found 62424 intra-atom interactions --------------- step= 37500 at 18.75000 ps -------------------------------- | E(kin)+E(total)=875.097 E(kin)=600.596 temperature=297.621 | | Etotal =274.500 grad(E)=68.188 E(BOND)=206.023 E(ANGL)=372.920 | | E(DIHE)=0.000 E(IMPR)=87.449 E(VDW )=-297.686 E(ELEC)=-143.680 | | E(CDIH)=2.106 E(NOE )=33.906 E(PLAN)=13.462 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=885.024 E(kin)=605.524 temperature=300.063 | | Etotal =279.499 grad(E)=69.055 E(BOND)=213.578 E(ANGL)=348.768 | | E(DIHE)=0.000 E(IMPR)=92.043 E(VDW )=-291.309 E(ELEC)=-141.102 | | E(CDIH)=1.260 E(NOE )=40.993 E(PLAN)=15.269 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=8.763 E(kin)=12.331 temperature=6.111 | | Etotal =14.757 grad(E)=1.519 E(BOND)=9.539 E(ANGL)=11.157 | | E(DIHE)=0.000 E(IMPR)=6.448 E(VDW )=4.137 E(ELEC)=5.562 | | E(CDIH)=1.074 E(NOE )=6.018 E(PLAN)=1.837 | ------------------------------------------------------------------------------- --------------- averages for last 37500 steps ----------------------------- | E(kin)+E(total)=882.353 E(kin)=605.334 temperature=299.968 | | Etotal =277.019 grad(E)=66.267 E(BOND)=211.157 E(ANGL)=345.113 | | E(DIHE)=0.000 E(IMPR)=88.999 E(VDW )=-288.442 E(ELEC)=-141.399 | | E(CDIH)=1.397 E(NOE )=44.963 E(PLAN)=15.230 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 37500 steps ----------------------- | E(kin)+E(total)=14.502 E(kin)=13.323 temperature=6.602 | | Etotal =16.863 grad(E)=1.871 E(BOND)=10.825 E(ANGL)=12.080 | | E(DIHE)=0.000 E(IMPR)=6.740 E(VDW )=4.890 E(ELEC)=6.282 | | E(CDIH)=1.134 E(NOE )=6.514 E(PLAN)=2.076 | ------------------------------------------------------------------------------- NBONDS: found 62399 intra-atom interactions NBONDS: found 62342 intra-atom interactions NBONDS: found 62333 intra-atom interactions NBONDS: found 62269 intra-atom interactions NBONDS: found 62222 intra-atom interactions NBONDS: found 62196 intra-atom interactions NBONDS: found 62203 intra-atom interactions NBONDS: found 62216 intra-atom interactions NBONDS: found 62159 intra-atom interactions NBONDS: found 62145 intra-atom interactions NBONDS: found 62130 intra-atom interactions NBONDS: found 62172 intra-atom interactions NBONDS: found 62189 intra-atom interactions NBONDS: found 62165 intra-atom interactions NBONDS: found 62187 intra-atom interactions NBONDS: found 62143 intra-atom interactions NBONDS: found 62122 intra-atom interactions --------------- step= 37750 at 18.87500 ps -------------------------------- | E(kin)+E(total)=874.274 E(kin)=588.729 temperature=291.740 | | Etotal =285.546 grad(E)=69.062 E(BOND)=205.237 E(ANGL)=374.697 | | E(DIHE)=0.000 E(IMPR)=90.004 E(VDW )=-295.216 E(ELEC)=-145.916 | | E(CDIH)=1.690 E(NOE )=38.272 E(PLAN)=16.778 | ------------------------------------------------------------------------------- NBONDS: found 62102 intra-atom interactions NBONDS: found 62101 intra-atom interactions NBONDS: found 62109 intra-atom interactions NBONDS: found 62094 intra-atom interactions NBONDS: found 62033 intra-atom interactions NBONDS: found 62046 intra-atom interactions NBONDS: found 62056 intra-atom interactions NBONDS: found 62056 intra-atom interactions NBONDS: found 62052 intra-atom interactions NBONDS: found 62039 intra-atom interactions NBONDS: found 62031 intra-atom interactions NBONDS: found 62044 intra-atom interactions --------------- step= 38000 at 19.00000 ps -------------------------------- | E(kin)+E(total)=880.646 E(kin)=600.995 temperature=297.818 | | Etotal =279.651 grad(E)=69.576 E(BOND)=202.143 E(ANGL)=368.764 | | E(DIHE)=0.000 E(IMPR)=87.387 E(VDW )=-292.480 E(ELEC)=-137.356 | | E(CDIH)=2.238 E(NOE )=33.033 E(PLAN)=15.921 | ------------------------------------------------------------------------------- NBONDS: found 62013 intra-atom interactions NBONDS: found 61945 intra-atom interactions NBONDS: found 61992 intra-atom interactions NBONDS: found 62085 intra-atom interactions NBONDS: found 62198 intra-atom interactions NBONDS: found 62237 intra-atom interactions NBONDS: found 62276 intra-atom interactions NBONDS: found 62294 intra-atom interactions %atoms "A -13 -ADE -HO2'" and "A -14 -ADE -H5' " only 1.50 A apart NBONDS: found 62376 intra-atom interactions NBONDS: found 62444 intra-atom interactions --------------- step= 38250 at 19.12500 ps -------------------------------- | E(kin)+E(total)=858.869 E(kin)=609.767 temperature=302.165 | | Etotal =249.102 grad(E)=69.252 E(BOND)=206.356 E(ANGL)=344.300 | | E(DIHE)=0.000 E(IMPR)=79.321 E(VDW )=-293.512 E(ELEC)=-146.826 | | E(CDIH)=1.215 E(NOE )=43.052 E(PLAN)=15.197 | ------------------------------------------------------------------------------- NBONDS: found 62560 intra-atom interactions NBONDS: found 62596 intra-atom interactions NBONDS: found 62593 intra-atom interactions NBONDS: found 62678 intra-atom interactions NBONDS: found 62730 intra-atom interactions NBONDS: found 62740 intra-atom interactions NBONDS: found 62752 intra-atom interactions NBONDS: found 62776 intra-atom interactions --------------- step= 38500 at 19.25000 ps -------------------------------- | E(kin)+E(total)=888.034 E(kin)=605.029 temperature=299.817 | | Etotal =283.004 grad(E)=68.775 E(BOND)=220.459 E(ANGL)=359.496 | | E(DIHE)=0.000 E(IMPR)=79.295 E(VDW )=-295.563 E(ELEC)=-134.861 | | E(CDIH)=1.429 E(NOE )=39.863 E(PLAN)=12.886 | ------------------------------------------------------------------------------- NBONDS: found 62751 intra-atom interactions NBONDS: found 62756 intra-atom interactions NBONDS: found 62790 intra-atom interactions NBONDS: found 62821 intra-atom interactions NBONDS: found 62893 intra-atom interactions NBONDS: found 62920 intra-atom interactions NBONDS: found 63071 intra-atom interactions --------------- step= 38750 at 19.37500 ps -------------------------------- | E(kin)+E(total)=889.338 E(kin)=598.896 temperature=296.778 | | Etotal =290.442 grad(E)=70.233 E(BOND)=211.567 E(ANGL)=359.531 | | E(DIHE)=0.000 E(IMPR)=92.875 E(VDW )=-289.545 E(ELEC)=-131.229 | | E(CDIH)=0.664 E(NOE )=31.696 E(PLAN)=14.884 | ------------------------------------------------------------------------------- NBONDS: found 63125 intra-atom interactions NBONDS: found 63148 intra-atom interactions NBONDS: found 63201 intra-atom interactions NBONDS: found 63245 intra-atom interactions NBONDS: found 63282 intra-atom interactions NBONDS: found 63276 intra-atom interactions NBONDS: found 63275 intra-atom interactions NBONDS: found 63273 intra-atom interactions --------------- step= 39000 at 19.50000 ps -------------------------------- | E(kin)+E(total)=890.833 E(kin)=599.224 temperature=296.940 | | Etotal =291.610 grad(E)=71.264 E(BOND)=214.595 E(ANGL)=354.214 | | E(DIHE)=0.000 E(IMPR)=98.724 E(VDW )=-293.921 E(ELEC)=-151.457 | | E(CDIH)=0.251 E(NOE )=53.403 E(PLAN)=15.800 | ------------------------------------------------------------------------------- NBONDS: found 63251 intra-atom interactions NBONDS: found 63152 intra-atom interactions NBONDS: found 63035 intra-atom interactions NBONDS: found 62979 intra-atom interactions NBONDS: found 62946 intra-atom interactions NBONDS: found 62876 intra-atom interactions NBONDS: found 62861 intra-atom interactions NBONDS: found 62862 intra-atom interactions --------------- step= 39250 at 19.62500 ps -------------------------------- | E(kin)+E(total)=886.278 E(kin)=600.249 temperature=297.448 | | Etotal =286.029 grad(E)=70.386 E(BOND)=214.804 E(ANGL)=349.790 | | E(DIHE)=0.000 E(IMPR)=95.563 E(VDW )=-296.803 E(ELEC)=-136.439 | | E(CDIH)=1.912 E(NOE )=42.907 E(PLAN)=14.295 | ------------------------------------------------------------------------------- NBONDS: found 62873 intra-atom interactions NBONDS: found 62908 intra-atom interactions NBONDS: found 62949 intra-atom interactions NBONDS: found 63025 intra-atom interactions NBONDS: found 63062 intra-atom interactions NBONDS: found 63119 intra-atom interactions NBONDS: found 63144 intra-atom interactions NBONDS: found 63098 intra-atom interactions NBONDS: found 63087 intra-atom interactions --------------- step= 39500 at 19.75000 ps -------------------------------- | E(kin)+E(total)=877.166 E(kin)=581.687 temperature=288.250 | | Etotal =295.479 grad(E)=71.245 E(BOND)=216.034 E(ANGL)=349.104 | | E(DIHE)=0.000 E(IMPR)=99.136 E(VDW )=-289.875 E(ELEC)=-141.086 | | E(CDIH)=2.537 E(NOE )=42.451 E(PLAN)=17.178 | ------------------------------------------------------------------------------- NBONDS: found 62999 intra-atom interactions NBONDS: found 62899 intra-atom interactions NBONDS: found 62836 intra-atom interactions NBONDS: found 62785 intra-atom interactions NBONDS: found 62807 intra-atom interactions NBONDS: found 62697 intra-atom interactions NBONDS: found 62696 intra-atom interactions NBONDS: found 62600 intra-atom interactions NBONDS: found 62531 intra-atom interactions --------------- step= 39750 at 19.87500 ps -------------------------------- | E(kin)+E(total)=882.809 E(kin)=604.840 temperature=299.723 | | Etotal =277.969 grad(E)=68.836 E(BOND)=199.334 E(ANGL)=364.386 | | E(DIHE)=0.000 E(IMPR)=99.110 E(VDW )=-289.128 E(ELEC)=-153.531 | | E(CDIH)=0.926 E(NOE )=42.530 E(PLAN)=14.341 | ------------------------------------------------------------------------------- NBONDS: found 62471 intra-atom interactions NBONDS: found 62402 intra-atom interactions NBONDS: found 62363 intra-atom interactions NBONDS: found 62283 intra-atom interactions NBONDS: found 62303 intra-atom interactions NBONDS: found 62263 intra-atom interactions --------------- step= 40000 at 20.00000 ps -------------------------------- | E(kin)+E(total)=881.227 E(kin)=604.174 temperature=299.393 | | Etotal =277.053 grad(E)=67.758 E(BOND)=215.059 E(ANGL)=355.266 | | E(DIHE)=0.000 E(IMPR)=90.119 E(VDW )=-291.184 E(ELEC)=-141.283 | | E(CDIH)=0.888 E(NOE )=30.009 E(PLAN)=18.179 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=881.645 E(kin)=605.457 temperature=300.029 | | Etotal =276.188 grad(E)=69.439 E(BOND)=210.659 E(ANGL)=352.671 | | E(DIHE)=0.000 E(IMPR)=91.848 E(VDW )=-291.659 E(ELEC)=-141.608 | | E(CDIH)=1.233 E(NOE )=37.976 E(PLAN)=15.069 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=8.644 E(kin)=12.583 temperature=6.236 | | Etotal =14.832 grad(E)=1.458 E(BOND)=10.020 E(ANGL)=11.535 | | E(DIHE)=0.000 E(IMPR)=6.375 E(VDW )=3.607 E(ELEC)=6.108 | | E(CDIH)=1.008 E(NOE )=5.896 E(PLAN)=1.606 | ------------------------------------------------------------------------------- --------------- averages for last 40000 steps ----------------------------- | E(kin)+E(total)=882.309 E(kin)=605.341 temperature=299.972 | | Etotal =276.967 grad(E)=66.465 E(BOND)=211.126 E(ANGL)=345.585 | | E(DIHE)=0.000 E(IMPR)=89.177 E(VDW )=-288.643 E(ELEC)=-141.412 | | E(CDIH)=1.387 E(NOE )=44.526 E(PLAN)=15.220 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 40000 steps ----------------------- | E(kin)+E(total)=14.208 E(kin)=13.278 temperature=6.580 | | Etotal =16.745 grad(E)=2.001 E(BOND)=10.777 E(ANGL)=12.185 | | E(DIHE)=0.000 E(IMPR)=6.753 E(VDW )=4.883 E(ELEC)=6.272 | | E(CDIH)=1.128 E(NOE )=6.694 E(PLAN)=2.050 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.05558 0.00823 0.00696 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR>close refine.tra end %X-PLOR>-ERR: File refine.tra was not open. X-PLOR> X-PLOR>! Compute dynamics average over second half of trajectory. X-PLOR> X-PLOR>evaluate ($steps2=$steps/2) EVALUATE: symbol $STEPS2 set to 20000.0 (real) X-PLOR>dynamics analysis average AVECOR> input=refine.tra ASSFIL: file /csb/pbm/0/dcs/ws/xplor/italy2/refine.tra opened. AVECOR> begin=$steps2 AVECOR> skip=200 AVECOR> stop=$steps AVECOR>end REMARKS FILENAME="/csb/pbm/0/dcs/ws/xplor/italy2/refine.tra" REMARKS DATE:17-Aug-96 11:40:44 created by user: READC: reading file= 1 ISTART= 200 READC: 677 atoms were "free" READC: NUNIt= 1 READC: BEGIn= 20000 SKIP= 200 STOP= 40000 READC: TIMEstep= 0.00050000 ps header= CORD READC: complete. 101 coordinate sets were passed to calling routine AVECOR: average set and RMS have been copied to main set. X-PLOR>close refine.tra end ! disposition=delete doesn't work X-PLOR> X-PLOR>! Final minimization. X-PLOR> X-PLOR>minimize powell nstep=200 nprint=25 end POWELL: number of degrees of freedom= 2031 NBONDS: found 63238 intra-atom interactions NBONDS: found 63243 intra-atom interactions NBONDS: found 63242 intra-atom interactions --------------- cycle= 25 ------ stepsize= 0.0001 ----------------------- | Etotal =-256.451 grad(E)=10.878 E(BOND)=27.228 E(ANGL)=123.874 | | E(DIHE)=0.000 E(IMPR)=14.130 E(VDW )=-302.271 E(ELEC)=-143.736 | | E(CDIH)=0.065 E(NOE )=10.892 E(PLAN)=13.366 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0000 ----------------------- | Etotal =-317.897 grad(E)=3.105 E(BOND)=6.713 E(ANGL)=86.573 | | E(DIHE)=0.000 E(IMPR)=12.205 E(VDW )=-302.428 E(ELEC)=-144.478 | | E(CDIH)=0.042 E(NOE )=10.733 E(PLAN)=12.742 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0001 ----------------------- | Etotal =-324.143 grad(E)=2.264 E(BOND)=5.860 E(ANGL)=83.074 | | E(DIHE)=0.000 E(IMPR)=11.623 E(VDW )=-302.308 E(ELEC)=-145.864 | | E(CDIH)=0.058 E(NOE )=11.316 E(PLAN)=12.098 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0000 ----------------------- | Etotal =-326.918 grad(E)=1.571 E(BOND)=6.046 E(ANGL)=82.844 | | E(DIHE)=0.000 E(IMPR)=11.295 E(VDW )=-302.021 E(ELEC)=-148.353 | | E(CDIH)=0.058 E(NOE )=11.759 E(PLAN)=11.455 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0001 ----------------------- | Etotal =-328.911 grad(E)=1.535 E(BOND)=5.993 E(ANGL)=82.950 | | E(DIHE)=0.000 E(IMPR)=11.004 E(VDW )=-301.780 E(ELEC)=-150.678 | | E(CDIH)=0.064 E(NOE )=12.438 E(PLAN)=11.099 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0000 ----------------------- | Etotal =-330.302 grad(E)=1.139 E(BOND)=6.113 E(ANGL)=82.693 | | E(DIHE)=0.000 E(IMPR)=10.989 E(VDW )=-301.652 E(ELEC)=-151.954 | | E(CDIH)=0.069 E(NOE )=12.426 E(PLAN)=11.014 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0001 ----------------------- | Etotal =-331.637 grad(E)=0.951 E(BOND)=6.018 E(ANGL)=82.555 | | E(DIHE)=0.000 E(IMPR)=11.211 E(VDW )=-301.587 E(ELEC)=-153.323 | | E(CDIH)=0.106 E(NOE )=12.280 E(PLAN)=11.102 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0000 ----------------------- | Etotal =-332.710 grad(E)=0.958 E(BOND)=6.044 E(ANGL)=82.315 | | E(DIHE)=0.000 E(IMPR)=11.381 E(VDW )=-301.139 E(ELEC)=-154.956 | | E(CDIH)=0.122 E(NOE )=12.291 E(PLAN)=11.232 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR>! Analyze and write out the final structure. X-PLOR> X-PLOR>print threshold=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 0 RMS deviation= 0.002 X-PLOR>evaluate ($rms_bond=$result) EVALUATE: symbol $RMS_BOND set to 0.197664E-02 (real) X-PLOR>evaluate ($v_bond=$violations) EVALUATE: symbol $V_BOND set to 0.000000E+00 (real) X-PLOR>print threshold=5 angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 0 RMS deviation= 0.648 X-PLOR>evaluate ($rms_angl=$result) EVALUATE: symbol $RMS_ANGL set to 0.647884 (real) X-PLOR>evaluate ($v_angl=$violations) EVALUATE: symbol $V_ANGL set to 0.000000E+00 (real) X-PLOR>print threshold=15 dihedrals CODDIH: dihedral type-based parameters retrieved (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 15.000: 0 X-PLOR>evaluate ($rms_dihe=$result) EVALUATE: symbol $RMS_DIHE set to 0.000000E+00 (real) X-PLOR>evaluate ($v_dihe=$violations) EVALUATE: symbol $V_DIHE set to 0.000000E+00 (real) X-PLOR>print threshold=5 impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 0 RMS deviation= 0.331 X-PLOR>evaluate ($rms_impr=$result) EVALUATE: symbol $RMS_IMPR set to 0.331282 (real) X-PLOR>evaluate ($v_impr=$violations) EVALUATE: symbol $V_IMPR set to 0.000000E+00 (real) X-PLOR>print threshold=0.2 noe NOEPRI: RMS diff. = 0.012, #(violat.> 0.2)= 0 of 928 NOEs NOEPRI: RMS diff. class NIL = 0.012, #(viol.> 0.2)= 0 of 928 NOEs X-PLOR>evaluate ($rms_noe=$result) EVALUATE: symbol $RMS_NOE set to 0.115083E-01 (real) X-PLOR>evaluate ($v_noe=$violations) EVALUATE: symbol $V_NOE set to 0.000000E+00 (real) X-PLOR>print threshold=5 cdih Total number of dihedral angle restraints= 203 overall scale = 800.0000 Number of dihedral angle restraints= 203 Number of violations greater than 5.000: 0 RMS deviation= 0.050 X-PLOR>evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.496014E-01 (real) X-PLOR>evaluate ($v_cdih=$violations) EVALUATE: symbol $V_CDIH set to 0.000000E+00 (real) X-PLOR> X-PLOR>set echo=off message=off end Energy: bond 6.04426, angle 82.3145, dihedral 0, improper 11.3813, NOE 12.2905, c-dihedral 0.121711, planar 11.2325, VdW -301.139, elec -154.956, total -332.71 RMSD: bond 1.976642E-03, angle 0.647884, dihedral 0, improper 0.331282, NOE 1.15083E-02, c-dihedral 4.96014E-02 Violations: bond 0, angle 0, dihedral 0, improper 0, NOE 0, c-dihedral 0 X-PLOR> X-PLOR>write coordinates output=refine.pdb end ASSFIL: file /csb/pbm/0/dcs/ws/xplor/italy2/refine.pdb opened. X-PLOR> X-PLOR>stop CSTACK: size= 200000 used= 227 current= 0 HEAP: maximum use= 135126 current use= 0 X-PLOR: total CPU time= 2797.9363 s X-PLOR: entry time at 11:40:14 17-Aug-96 X-PLOR: exit time at 12:27:07 17-Aug-96