X-PLOR: V3.840 user: on: Alpha/OSF at: 17-Aug-96 13:26:06 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=51459.359161377 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 21:22:46 created by user: COOR>ATOM 1 P GUA A 1 -6.368 -9.747 -3.038 1.00 0.00 A COOR>ATOM 2 O1P GUA A 1 -6.946 -10.340 -1.805 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) %atoms "A -9 -URI -O2' " and "A -10 -CYT -H3' " only 1.43 A apart NBONDS: found 61265 intra-atom interactions --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-209.694 grad(E)=3.839 E(BOND)=8.696 E(ANGL)=95.400 | | E(DIHE)=0.000 E(IMPR)=12.922 E(VDW )=-252.555 E(ELEC)=-99.430 | | E(CDIH)=0.874 E(NOE )=15.884 E(PLAN)=8.515 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =-223.699 grad(E)=2.141 E(BOND)=7.302 E(ANGL)=95.294 | | E(DIHE)=0.000 E(IMPR)=11.166 E(VDW )=-262.733 E(ELEC)=-101.216 | | E(CDIH)=1.024 E(NOE )=15.643 E(PLAN)=9.822 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0000 ----------------------- | Etotal =-231.519 grad(E)=2.990 E(BOND)=6.190 E(ANGL)=94.480 | | E(DIHE)=0.000 E(IMPR)=11.934 E(VDW )=-266.357 E(ELEC)=-103.733 | | E(CDIH)=0.836 E(NOE )=15.240 E(PLAN)=9.891 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0001 ----------------------- | Etotal =-238.031 grad(E)=2.803 E(BOND)=7.204 E(ANGL)=95.190 | | E(DIHE)=0.000 E(IMPR)=12.056 E(VDW )=-269.845 E(ELEC)=-108.758 | | E(CDIH)=1.021 E(NOE )=15.165 E(PLAN)=9.936 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0000 ----------------------- | Etotal =-242.686 grad(E)=2.149 E(BOND)=7.577 E(ANGL)=96.385 | | E(DIHE)=0.000 E(IMPR)=12.145 E(VDW )=-272.647 E(ELEC)=-113.318 | | E(CDIH)=1.089 E(NOE )=15.937 E(PLAN)=10.145 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0001 ----------------------- | Etotal =-246.671 grad(E)=2.939 E(BOND)=6.979 E(ANGL)=97.667 | | E(DIHE)=0.000 E(IMPR)=12.277 E(VDW )=-274.552 E(ELEC)=-118.577 | | E(CDIH)=1.062 E(NOE )=17.898 E(PLAN)=10.577 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0000 ----------------------- | Etotal =-249.253 grad(E)=1.529 E(BOND)=7.262 E(ANGL)=97.799 | | E(DIHE)=0.000 E(IMPR)=12.312 E(VDW )=-275.293 E(ELEC)=-121.978 | | E(CDIH)=1.197 E(NOE )=18.638 E(PLAN)=10.809 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0001 ----------------------- | Etotal =-251.549 grad(E)=1.696 E(BOND)=7.279 E(ANGL)=97.648 | | E(DIHE)=0.000 E(IMPR)=12.586 E(VDW )=-275.264 E(ELEC)=-124.843 | | E(CDIH)=1.171 E(NOE )=18.967 E(PLAN)=10.909 | ------------------------------------------------------------------------------- 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= 715712994. ASSVEL: maxwell distribution CENMAS: Information about center of free masses position [A] : 0.08583 0.00851 -0.01754 velocity [A/ps] : -0.09838 -0.06511 -0.00955 ang. mom. [amu A/ps] : -330.19800 23921.02740 50804.17566 kin. ener. [Kcal/mol] : 0.11292 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.08583 0.00851 -0.01754 velocity [A/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)=387.450 E(kin)=638.999 temperature=316.651 | | Etotal =-251.549 grad(E)=1.696 E(BOND)=7.279 E(ANGL)=97.648 | | E(DIHE)=0.000 E(IMPR)=12.586 E(VDW )=-275.264 E(ELEC)=-124.843 | | E(CDIH)=1.171 E(NOE )=18.967 E(PLAN)=10.909 | ------------------------------------------------------------------------------- NBONDS: found 61526 intra-atom interactions %atoms "A -1 -GUA -H5T " and "A -1 -GUA -H5''" only 1.49 A apart NBONDS: found 61613 intra-atom interactions NBONDS: found 61591 intra-atom interactions %atoms "A -9 -URI -O2' " and "A -10 -CYT -H3' " only 1.50 A apart NBONDS: found 61600 intra-atom interactions %atoms "A -9 -URI -O2' " and "A -10 -CYT -H3' " only 1.47 A apart NBONDS: found 61605 intra-atom interactions %atoms "A -9 -URI -O2' " and "A -10 -CYT -H3' " only 1.49 A apart NBONDS: found 61591 intra-atom interactions %atoms "A -9 -URI -O2' " and "A -10 -CYT -H3' " only 1.49 A apart NBONDS: found 61608 intra-atom interactions %atoms "A -9 -URI -O2' " and "A -10 -CYT -H3' " only 1.47 A apart NBONDS: found 61603 intra-atom interactions %atoms "A -9 -URI -O2' " and "A -10 -CYT -H3' " only 1.46 A apart NBONDS: found 61634 intra-atom interactions %atoms "A -9 -URI -O2' " and "A -10 -CYT -H3' " only 1.48 A apart %atoms "A -9 -URI -HO2'" and "A -10 -CYT -H3' " only 1.49 A apart NBONDS: found 61609 intra-atom interactions %atoms "A -9 -URI -O2' " and "A -10 -CYT -H3' " only 1.48 A apart NBONDS: found 61592 intra-atom interactions WRITEC: CORD sets starting from step 200 are written every 200 steps WRITEC: where 677 atoms are "free" %atoms "A -9 -URI -O2' " and "A -10 -CYT -H3' " only 1.45 A apart NBONDS: found 61553 intra-atom interactions %atoms "A -9 -URI -O2' " and "A -10 -CYT -H3' " only 1.44 A apart NBONDS: found 61510 intra-atom interactions %atoms "A -9 -URI -O2' " and "A -10 -CYT -H3' " only 1.44 A apart NBONDS: found 61484 intra-atom interactions --------------- step= 250 at 0.12500 ps -------------------------------- | E(kin)+E(total)=934.377 E(kin)=587.011 temperature=290.889 | | Etotal =347.366 grad(E)=66.175 E(BOND)=200.806 E(ANGL)=362.045 | | E(DIHE)=0.000 E(IMPR)=89.077 E(VDW )=-265.285 E(ELEC)=-112.260 | | E(CDIH)=4.944 E(NOE )=56.013 E(PLAN)=12.028 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -O2' " and "A -10 -CYT -H3' " only 1.47 A apart NBONDS: found 61506 intra-atom interactions NBONDS: found 61439 intra-atom interactions NBONDS: found 61386 intra-atom interactions NBONDS: found 61377 intra-atom interactions NBONDS: found 61390 intra-atom interactions NBONDS: found 61276 intra-atom interactions NBONDS: found 61189 intra-atom interactions NBONDS: found 61090 intra-atom interactions --------------- step= 500 at 0.25000 ps -------------------------------- | E(kin)+E(total)=946.660 E(kin)=594.709 temperature=294.703 | | Etotal =351.951 grad(E)=67.126 E(BOND)=211.895 E(ANGL)=361.476 | | E(DIHE)=0.000 E(IMPR)=92.911 E(VDW )=-251.990 E(ELEC)=-126.997 | | E(CDIH)=1.710 E(NOE )=48.861 E(PLAN)=14.083 | ------------------------------------------------------------------------------- NBONDS: found 61041 intra-atom interactions %atoms "A -10 -CYT -H2' " and "A -11 -ADE -N7 " only 1.49 A apart NBONDS: found 61039 intra-atom interactions NBONDS: found 61030 intra-atom interactions NBONDS: found 61022 intra-atom interactions NBONDS: found 60987 intra-atom interactions NBONDS: found 61001 intra-atom interactions NBONDS: found 61003 intra-atom interactions NBONDS: found 61029 intra-atom interactions NBONDS: found 61063 intra-atom interactions NBONDS: found 61064 intra-atom interactions NBONDS: found 61108 intra-atom interactions --------------- step= 750 at 0.37500 ps -------------------------------- | E(kin)+E(total)=924.784 E(kin)=591.174 temperature=292.952 | | Etotal =333.610 grad(E)=64.845 E(BOND)=218.919 E(ANGL)=357.851 | | E(DIHE)=0.000 E(IMPR)=77.560 E(VDW )=-254.596 E(ELEC)=-137.746 | | E(CDIH)=8.239 E(NOE )=48.295 E(PLAN)=15.087 | ------------------------------------------------------------------------------- NBONDS: found 61103 intra-atom interactions NBONDS: found 61064 intra-atom interactions NBONDS: found 61065 intra-atom interactions NBONDS: found 60970 intra-atom interactions NBONDS: found 60869 intra-atom interactions %atoms "A -10 -CYT -O2 " and "A -11 -ADE -H61 " only 1.43 A apart NBONDS: found 60776 intra-atom interactions %atoms "A -10 -CYT -O2 " and "A -11 -ADE -H61 " only 1.44 A apart NBONDS: found 60743 intra-atom interactions %atoms "A -10 -CYT -O2 " and "A -11 -ADE -H61 " only 1.40 A apart NBONDS: found 60650 intra-atom interactions %atoms "A -10 -CYT -O2 " and "A -11 -ADE -H61 " only 1.36 A apart NBONDS: found 60630 intra-atom interactions --------------- step= 1000 at 0.50000 ps -------------------------------- | E(kin)+E(total)=891.489 E(kin)=600.219 temperature=297.434 | | Etotal =291.270 grad(E)=66.679 E(BOND)=196.827 E(ANGL)=355.206 | | E(DIHE)=0.000 E(IMPR)=76.200 E(VDW )=-271.452 E(ELEC)=-122.677 | | E(CDIH)=1.488 E(NOE )=41.609 E(PLAN)=14.070 | ------------------------------------------------------------------------------- %atoms "A -10 -CYT -O2 " and "A -11 -ADE -H61 " only 1.40 A apart NBONDS: found 60603 intra-atom interactions %atoms "A -10 -CYT -O2 " and "A -11 -ADE -H61 " only 1.40 A apart NBONDS: found 60587 intra-atom interactions %atoms "A -10 -CYT -O2 " and "A -11 -ADE -H61 " only 1.48 A apart NBONDS: found 60555 intra-atom interactions %atoms "A -10 -CYT -O2 " and "A -11 -ADE -H61 " only 1.49 A apart NBONDS: found 60537 intra-atom interactions NBONDS: found 60550 intra-atom interactions NBONDS: found 60537 intra-atom interactions NBONDS: found 60512 intra-atom interactions NBONDS: found 60596 intra-atom interactions NBONDS: found 60643 intra-atom interactions %atoms "A -11 -ADE -HO2'" and "A -12 -URI -H5' " only 1.48 A apart NBONDS: found 60693 intra-atom interactions NBONDS: found 60767 intra-atom interactions --------------- step= 1250 at 0.62500 ps -------------------------------- | E(kin)+E(total)=913.596 E(kin)=600.381 temperature=297.514 | | Etotal =313.216 grad(E)=64.975 E(BOND)=203.225 E(ANGL)=359.137 | | E(DIHE)=0.000 E(IMPR)=81.242 E(VDW )=-275.071 E(ELEC)=-118.927 | | E(CDIH)=2.101 E(NOE )=45.977 E(PLAN)=15.532 | ------------------------------------------------------------------------------- %atoms "A -10 -CYT -H2' " and "A -11 -ADE -N7 " only 1.50 A apart NBONDS: found 60850 intra-atom interactions %atoms "A -10 -CYT -H2' " and "A -11 -ADE -N7 " only 1.46 A apart NBONDS: found 60874 intra-atom interactions %atoms "A -10 -CYT -H2' " and "A -11 -ADE -N7 " only 1.49 A apart NBONDS: found 60913 intra-atom interactions NBONDS: found 60859 intra-atom interactions NBONDS: found 60915 intra-atom interactions NBONDS: found 60931 intra-atom interactions NBONDS: found 60929 intra-atom interactions NBONDS: found 60915 intra-atom interactions NBONDS: found 60915 intra-atom interactions NBONDS: found 60962 intra-atom interactions --------------- step= 1500 at 0.75000 ps -------------------------------- | E(kin)+E(total)=897.346 E(kin)=594.897 temperature=294.796 | | Etotal =302.449 grad(E)=66.853 E(BOND)=206.444 E(ANGL)=347.802 | | E(DIHE)=0.000 E(IMPR)=83.740 E(VDW )=-263.982 E(ELEC)=-131.355 | | E(CDIH)=4.553 E(NOE )=40.276 E(PLAN)=14.971 | ------------------------------------------------------------------------------- NBONDS: found 60982 intra-atom interactions NBONDS: found 60939 intra-atom interactions NBONDS: found 60995 intra-atom interactions NBONDS: found 60992 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -H3' " only 1.47 A apart NBONDS: found 61001 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -H3' " only 1.49 A apart NBONDS: found 61013 intra-atom interactions NBONDS: found 61005 intra-atom interactions NBONDS: found 60998 intra-atom interactions NBONDS: found 61037 intra-atom interactions NBONDS: found 61060 intra-atom interactions NBONDS: found 61030 intra-atom interactions --------------- step= 1750 at 0.87500 ps -------------------------------- | E(kin)+E(total)=941.546 E(kin)=592.212 temperature=293.466 | | Etotal =349.333 grad(E)=66.417 E(BOND)=211.564 E(ANGL)=383.532 | | E(DIHE)=0.000 E(IMPR)=89.034 E(VDW )=-274.529 E(ELEC)=-123.388 | | E(CDIH)=1.635 E(NOE )=48.137 E(PLAN)=13.349 | ------------------------------------------------------------------------------- NBONDS: found 61053 intra-atom interactions NBONDS: found 61079 intra-atom interactions NBONDS: found 61145 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -H3' " only 1.43 A apart NBONDS: found 61154 intra-atom interactions NBONDS: found 61137 intra-atom interactions NBONDS: found 61140 intra-atom interactions NBONDS: found 61156 intra-atom interactions NBONDS: found 61105 intra-atom interactions NBONDS: found 61108 intra-atom interactions --------------- step= 2000 at 1.00000 ps -------------------------------- | E(kin)+E(total)=896.896 E(kin)=631.020 temperature=312.697 | | Etotal =265.875 grad(E)=63.574 E(BOND)=173.526 E(ANGL)=336.490 | | E(DIHE)=0.000 E(IMPR)=89.276 E(VDW )=-269.109 E(ELEC)=-128.422 | | E(CDIH)=1.915 E(NOE )=44.806 E(PLAN)=17.393 | ------------------------------------------------------------------------------- NBONDS: found 61120 intra-atom interactions NBONDS: found 61096 intra-atom interactions NBONDS: found 61094 intra-atom interactions NBONDS: found 61108 intra-atom interactions NBONDS: found 61088 intra-atom interactions NBONDS: found 61089 intra-atom interactions NBONDS: found 61079 intra-atom interactions NBONDS: found 61031 intra-atom interactions NBONDS: found 61013 intra-atom interactions --------------- step= 2250 at 1.12500 ps -------------------------------- | E(kin)+E(total)=897.166 E(kin)=623.842 temperature=309.140 | | Etotal =273.324 grad(E)=62.783 E(BOND)=175.863 E(ANGL)=355.927 | | E(DIHE)=0.000 E(IMPR)=84.410 E(VDW )=-270.206 E(ELEC)=-130.677 | | E(CDIH)=1.376 E(NOE )=43.384 E(PLAN)=13.246 | ------------------------------------------------------------------------------- NBONDS: found 60893 intra-atom interactions NBONDS: found 60933 intra-atom interactions NBONDS: found 60918 intra-atom interactions NBONDS: found 60947 intra-atom interactions NBONDS: found 60940 intra-atom interactions NBONDS: found 60929 intra-atom interactions NBONDS: found 60958 intra-atom interactions --------------- step= 2500 at 1.25000 ps -------------------------------- | E(kin)+E(total)=905.700 E(kin)=597.028 temperature=295.852 | | Etotal =308.672 grad(E)=65.452 E(BOND)=208.636 E(ANGL)=356.731 | | E(DIHE)=0.000 E(IMPR)=77.568 E(VDW )=-259.229 E(ELEC)=-128.240 | | E(CDIH)=2.040 E(NOE )=37.029 E(PLAN)=14.138 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=921.286 E(kin)=603.558 temperature=299.088 | | Etotal =317.728 grad(E)=65.353 E(BOND)=207.506 E(ANGL)=355.556 | | E(DIHE)=0.000 E(IMPR)=83.651 E(VDW )=-265.548 E(ELEC)=-126.395 | | E(CDIH)=2.606 E(NOE )=44.779 E(PLAN)=15.573 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=40.257 E(kin)=21.949 temperature=10.877 | | Etotal =31.263 grad(E)=1.869 E(BOND)=13.291 E(ANGL)=16.699 | | E(DIHE)=0.000 E(IMPR)=6.583 E(VDW )=6.850 E(ELEC)=5.394 | | E(CDIH)=1.482 E(NOE )=7.534 E(PLAN)=1.961 | ------------------------------------------------------------------------------- NBONDS: found 61001 intra-atom interactions NBONDS: found 60995 intra-atom interactions NBONDS: found 60984 intra-atom interactions %atoms "A -11 -ADE -O2' " and "A -12 -URI -H5' " only 1.49 A apart NBONDS: found 60884 intra-atom interactions NBONDS: found 60892 intra-atom interactions NBONDS: found 60907 intra-atom interactions NBONDS: found 60988 intra-atom interactions --------------- step= 2750 at 1.37500 ps -------------------------------- | E(kin)+E(total)=924.458 E(kin)=597.818 temperature=296.244 | | Etotal =326.640 grad(E)=64.954 E(BOND)=228.789 E(ANGL)=357.614 | | E(DIHE)=0.000 E(IMPR)=77.813 E(VDW )=-265.073 E(ELEC)=-127.914 | | E(CDIH)=0.566 E(NOE )=37.702 E(PLAN)=17.143 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -HO2'" and "A -10 -CYT -H3' " only 1.37 A apart NBONDS: found 60993 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -H3' " only 1.49 A apart NBONDS: found 60999 intra-atom interactions NBONDS: found 60981 intra-atom interactions NBONDS: found 60954 intra-atom interactions NBONDS: found 60957 intra-atom interactions NBONDS: found 61003 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -H3' " only 1.45 A apart NBONDS: found 61036 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -H3' " only 1.47 A apart %atoms "A -11 -ADE -O2' " and "A -12 -URI -H5' " only 1.47 A apart NBONDS: found 61082 intra-atom interactions --------------- step= 3000 at 1.50000 ps -------------------------------- | E(kin)+E(total)=929.540 E(kin)=608.440 temperature=301.508 | | Etotal =321.100 grad(E)=66.886 E(BOND)=213.944 E(ANGL)=353.217 | | E(DIHE)=0.000 E(IMPR)=88.123 E(VDW )=-261.378 E(ELEC)=-125.182 | | E(CDIH)=0.217 E(NOE )=37.540 E(PLAN)=14.618 | ------------------------------------------------------------------------------- %atoms "A -11 -ADE -O2' " and "A -12 -URI -H5' " only 1.39 A apart NBONDS: found 61094 intra-atom interactions NBONDS: found 61146 intra-atom interactions NBONDS: found 61083 intra-atom interactions NBONDS: found 61135 intra-atom interactions NBONDS: found 61121 intra-atom interactions NBONDS: found 61070 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -H3' " only 1.49 A apart NBONDS: found 61056 intra-atom interactions %atoms "A -11 -ADE -HO2'" and "A -12 -URI -H5' " only 1.48 A apart NBONDS: found 61040 intra-atom interactions NBONDS: found 61032 intra-atom interactions --------------- step= 3250 at 1.62500 ps -------------------------------- | E(kin)+E(total)=902.714 E(kin)=587.348 temperature=291.056 | | Etotal =315.366 grad(E)=65.101 E(BOND)=214.954 E(ANGL)=356.226 | | E(DIHE)=0.000 E(IMPR)=84.949 E(VDW )=-264.861 E(ELEC)=-130.538 | | E(CDIH)=2.349 E(NOE )=33.615 E(PLAN)=18.671 | ------------------------------------------------------------------------------- NBONDS: found 61005 intra-atom interactions NBONDS: found 61002 intra-atom interactions NBONDS: found 61080 intra-atom interactions NBONDS: found 61182 intra-atom interactions NBONDS: found 61205 intra-atom interactions NBONDS: found 61205 intra-atom interactions NBONDS: found 61220 intra-atom interactions --------------- step= 3500 at 1.75000 ps -------------------------------- | E(kin)+E(total)=909.264 E(kin)=593.562 temperature=294.135 | | Etotal =315.702 grad(E)=66.465 E(BOND)=214.790 E(ANGL)=350.192 | | E(DIHE)=0.000 E(IMPR)=88.882 E(VDW )=-264.887 E(ELEC)=-138.031 | | E(CDIH)=4.281 E(NOE )=45.048 E(PLAN)=15.426 | ------------------------------------------------------------------------------- NBONDS: found 61221 intra-atom interactions NBONDS: found 61221 intra-atom interactions NBONDS: found 61157 intra-atom interactions NBONDS: found 61127 intra-atom interactions NBONDS: found 61120 intra-atom interactions NBONDS: found 61136 intra-atom interactions NBONDS: found 61081 intra-atom interactions NBONDS: found 61093 intra-atom interactions --------------- step= 3750 at 1.87500 ps -------------------------------- | E(kin)+E(total)=912.303 E(kin)=611.291 temperature=302.920 | | Etotal =301.012 grad(E)=62.546 E(BOND)=219.176 E(ANGL)=347.531 | | E(DIHE)=0.000 E(IMPR)=82.614 E(VDW )=-265.776 E(ELEC)=-139.629 | | E(CDIH)=2.539 E(NOE )=36.686 E(PLAN)=17.870 | ------------------------------------------------------------------------------- NBONDS: found 61112 intra-atom interactions NBONDS: found 61183 intra-atom interactions NBONDS: found 61211 intra-atom interactions NBONDS: found 61263 intra-atom interactions NBONDS: found 61289 intra-atom interactions NBONDS: found 61326 intra-atom interactions NBONDS: found 61355 intra-atom interactions %atoms "A -11 -ADE -HO2'" and "A -12 -URI -H5' " only 1.49 A apart NBONDS: found 61353 intra-atom interactions NBONDS: found 61469 intra-atom interactions --------------- step= 4000 at 2.00000 ps -------------------------------- | E(kin)+E(total)=884.583 E(kin)=622.607 temperature=308.528 | | Etotal =261.975 grad(E)=63.488 E(BOND)=185.944 E(ANGL)=343.190 | | E(DIHE)=0.000 E(IMPR)=93.382 E(VDW )=-263.715 E(ELEC)=-138.063 | | E(CDIH)=0.500 E(NOE )=24.456 E(PLAN)=16.281 | ------------------------------------------------------------------------------- NBONDS: found 61515 intra-atom interactions NBONDS: found 61587 intra-atom interactions NBONDS: found 61704 intra-atom interactions NBONDS: found 61735 intra-atom interactions NBONDS: found 61785 intra-atom interactions NBONDS: found 61811 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -H6 " only 1.48 A apart NBONDS: found 61898 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -H3' " only 1.49 A apart NBONDS: found 61978 intra-atom interactions NBONDS: found 62038 intra-atom interactions --------------- step= 4250 at 2.12500 ps -------------------------------- | E(kin)+E(total)=913.875 E(kin)=608.223 temperature=301.400 | | Etotal =305.652 grad(E)=64.395 E(BOND)=201.840 E(ANGL)=349.399 | | E(DIHE)=0.000 E(IMPR)=88.852 E(VDW )=-259.285 E(ELEC)=-125.623 | | E(CDIH)=1.238 E(NOE )=33.726 E(PLAN)=15.505 | ------------------------------------------------------------------------------- %atoms "A -10 -CYT -H2' " and "A -11 -ADE -N7 " only 1.45 A apart NBONDS: found 62129 intra-atom interactions %atoms "A -10 -CYT -H2' " and "A -11 -ADE -N7 " only 1.48 A apart NBONDS: found 62190 intra-atom interactions %atoms "A -10 -CYT -H2' " and "A -11 -ADE -N7 " only 1.49 A apart NBONDS: found 62227 intra-atom interactions NBONDS: found 62285 intra-atom interactions NBONDS: found 62284 intra-atom interactions NBONDS: found 62276 intra-atom interactions NBONDS: found 62252 intra-atom interactions NBONDS: found 62193 intra-atom interactions --------------- step= 4500 at 2.25000 ps -------------------------------- | E(kin)+E(total)=909.167 E(kin)=588.802 temperature=291.776 | | Etotal =320.365 grad(E)=67.521 E(BOND)=217.419 E(ANGL)=358.607 | | E(DIHE)=0.000 E(IMPR)=88.194 E(VDW )=-271.212 E(ELEC)=-127.923 | | E(CDIH)=2.631 E(NOE )=36.516 E(PLAN)=16.132 | ------------------------------------------------------------------------------- NBONDS: found 62065 intra-atom interactions NBONDS: found 61992 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -H3' " only 1.45 A apart %atoms "A -10 -CYT -H42 " and "A -13 -ADE -H62 " only 1.48 A apart NBONDS: found 61952 intra-atom interactions NBONDS: found 61958 intra-atom interactions %atoms "A -10 -CYT -H42 " and "A -13 -ADE -H62 " only 1.46 A apart NBONDS: found 61927 intra-atom interactions %atoms "A -10 -CYT -H42 " and "A -13 -ADE -H62 " only 1.45 A apart NBONDS: found 61901 intra-atom interactions %atoms "A -10 -CYT -H2' " and "A -11 -ADE -N7 " only 1.47 A apart NBONDS: found 61926 intra-atom interactions --------------- step= 4750 at 2.37500 ps -------------------------------- | E(kin)+E(total)=923.044 E(kin)=616.984 temperature=305.741 | | Etotal =306.060 grad(E)=65.163 E(BOND)=204.893 E(ANGL)=351.919 | | E(DIHE)=0.000 E(IMPR)=87.108 E(VDW )=-262.470 E(ELEC)=-130.954 | | E(CDIH)=0.667 E(NOE )=40.994 E(PLAN)=13.903 | ------------------------------------------------------------------------------- NBONDS: found 61933 intra-atom interactions NBONDS: found 61949 intra-atom interactions NBONDS: found 61889 intra-atom interactions NBONDS: found 61846 intra-atom interactions NBONDS: found 61822 intra-atom interactions NBONDS: found 61822 intra-atom interactions NBONDS: found 61843 intra-atom interactions NBONDS: found 61781 intra-atom interactions --------------- step= 5000 at 2.50000 ps -------------------------------- | E(kin)+E(total)=909.580 E(kin)=627.241 temperature=310.824 | | Etotal =282.338 grad(E)=63.553 E(BOND)=205.241 E(ANGL)=328.507 | | E(DIHE)=0.000 E(IMPR)=83.623 E(VDW )=-265.635 E(ELEC)=-132.694 | | E(CDIH)=0.030 E(NOE )=47.806 E(PLAN)=15.461 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=916.152 E(kin)=605.475 temperature=300.038 | | Etotal =310.676 grad(E)=66.020 E(BOND)=210.580 E(ANGL)=349.294 | | E(DIHE)=0.000 E(IMPR)=87.719 E(VDW )=-264.700 E(ELEC)=-131.326 | | E(CDIH)=2.019 E(NOE )=41.080 E(PLAN)=16.011 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=13.519 E(kin)=12.335 temperature=6.112 | | Etotal =17.992 grad(E)=1.406 E(BOND)=10.294 E(ANGL)=12.013 | | E(DIHE)=0.000 E(IMPR)=5.959 E(VDW )=5.494 E(ELEC)=4.459 | | E(CDIH)=1.442 E(NOE )=5.483 E(PLAN)=1.677 | ------------------------------------------------------------------------------- --------------- averages for last 5000 steps ----------------------------- | E(kin)+E(total)=918.719 E(kin)=604.516 temperature=299.563 | | Etotal =314.202 grad(E)=65.686 E(BOND)=209.043 E(ANGL)=352.425 | | E(DIHE)=0.000 E(IMPR)=85.685 E(VDW )=-265.124 E(ELEC)=-128.860 | | E(CDIH)=2.312 E(NOE )=42.929 E(PLAN)=15.792 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 5000 steps ----------------------- | E(kin)+E(total)=30.138 E(kin)=17.829 temperature=8.835 | | Etotal =25.749 grad(E)=1.687 E(BOND)=11.987 E(ANGL)=14.879 | | E(DIHE)=0.000 E(IMPR)=6.600 E(VDW )=6.224 E(ELEC)=5.529 | | E(CDIH)=1.491 E(NOE )=6.844 E(PLAN)=1.837 | ------------------------------------------------------------------------------- NBONDS: found 61731 intra-atom interactions NBONDS: found 61737 intra-atom interactions NBONDS: found 61795 intra-atom interactions NBONDS: found 61794 intra-atom interactions NBONDS: found 61841 intra-atom interactions NBONDS: found 61845 intra-atom interactions NBONDS: found 61849 intra-atom interactions NBONDS: found 61885 intra-atom interactions NBONDS: found 61930 intra-atom interactions --------------- step= 5250 at 2.62500 ps -------------------------------- | E(kin)+E(total)=922.398 E(kin)=598.501 temperature=296.582 | | Etotal =323.897 grad(E)=65.614 E(BOND)=219.715 E(ANGL)=366.411 | | E(DIHE)=0.000 E(IMPR)=78.705 E(VDW )=-263.677 E(ELEC)=-136.846 | | E(CDIH)=0.989 E(NOE )=41.678 E(PLAN)=16.924 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -HO2'" and "A -10 -CYT -H3' " only 1.48 A apart NBONDS: found 61935 intra-atom interactions NBONDS: found 61941 intra-atom interactions NBONDS: found 62004 intra-atom interactions NBONDS: found 62131 intra-atom interactions NBONDS: found 62171 intra-atom interactions NBONDS: found 62205 intra-atom interactions NBONDS: found 62222 intra-atom interactions NBONDS: found 62223 intra-atom interactions --------------- step= 5500 at 2.75000 ps -------------------------------- | E(kin)+E(total)=888.519 E(kin)=609.590 temperature=302.078 | | Etotal =278.929 grad(E)=66.953 E(BOND)=221.170 E(ANGL)=326.611 | | E(DIHE)=0.000 E(IMPR)=84.595 E(VDW )=-280.468 E(ELEC)=-135.261 | | E(CDIH)=1.895 E(NOE )=46.477 E(PLAN)=13.910 | ------------------------------------------------------------------------------- NBONDS: found 62255 intra-atom interactions NBONDS: found 62269 intra-atom interactions NBONDS: found 62306 intra-atom interactions NBONDS: found 62327 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -H3' " only 1.50 A apart NBONDS: found 62366 intra-atom interactions NBONDS: found 62386 intra-atom interactions NBONDS: found 62319 intra-atom interactions NBONDS: found 62333 intra-atom interactions NBONDS: found 62327 intra-atom interactions NBONDS: found 62334 intra-atom interactions NBONDS: found 62400 intra-atom interactions NBONDS: found 62450 intra-atom interactions --------------- step= 5750 at 2.87500 ps -------------------------------- | E(kin)+E(total)=902.888 E(kin)=595.259 temperature=294.976 | | Etotal =307.629 grad(E)=65.837 E(BOND)=214.716 E(ANGL)=337.034 | | E(DIHE)=0.000 E(IMPR)=97.337 E(VDW )=-277.430 E(ELEC)=-128.906 | | E(CDIH)=0.076 E(NOE )=53.796 E(PLAN)=11.006 | ------------------------------------------------------------------------------- NBONDS: found 62441 intra-atom interactions NBONDS: found 62512 intra-atom interactions NBONDS: found 62605 intra-atom interactions NBONDS: found 62660 intra-atom interactions NBONDS: found 62685 intra-atom interactions NBONDS: found 62687 intra-atom interactions NBONDS: found 62681 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -H3' " only 1.49 A apart NBONDS: found 62686 intra-atom interactions NBONDS: found 62684 intra-atom interactions --------------- step= 6000 at 3.00000 ps -------------------------------- | E(kin)+E(total)=908.712 E(kin)=595.342 temperature=295.017 | | Etotal =313.370 grad(E)=67.618 E(BOND)=227.839 E(ANGL)=344.572 | | E(DIHE)=0.000 E(IMPR)=85.727 E(VDW )=-271.991 E(ELEC)=-140.921 | | E(CDIH)=0.206 E(NOE )=50.095 E(PLAN)=17.844 | ------------------------------------------------------------------------------- NBONDS: found 62655 intra-atom interactions NBONDS: found 62635 intra-atom interactions NBONDS: found 62645 intra-atom interactions NBONDS: found 62623 intra-atom interactions NBONDS: found 62646 intra-atom interactions NBONDS: found 62618 intra-atom interactions NBONDS: found 62602 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -H3' " only 1.48 A apart NBONDS: found 62645 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -H3' " only 1.50 A apart NBONDS: found 62633 intra-atom interactions NBONDS: found 62764 intra-atom interactions NBONDS: found 62797 intra-atom interactions --------------- step= 6250 at 3.12500 ps -------------------------------- | E(kin)+E(total)=912.532 E(kin)=610.861 temperature=302.707 | | Etotal =301.671 grad(E)=66.241 E(BOND)=204.977 E(ANGL)=349.217 | | E(DIHE)=0.000 E(IMPR)=94.885 E(VDW )=-262.439 E(ELEC)=-134.722 | | E(CDIH)=2.153 E(NOE )=31.953 E(PLAN)=15.646 | ------------------------------------------------------------------------------- NBONDS: found 62787 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -H3' " only 1.49 A apart NBONDS: found 62860 intra-atom interactions NBONDS: found 62859 intra-atom interactions NBONDS: found 62864 intra-atom interactions NBONDS: found 62847 intra-atom interactions NBONDS: found 62846 intra-atom interactions NBONDS: found 62902 intra-atom interactions NBONDS: found 62879 intra-atom interactions NBONDS: found 62899 intra-atom interactions NBONDS: found 62904 intra-atom interactions %atoms "A -10 -CYT -O2 " and "A -11 -ADE -H61 " only 1.49 A apart NBONDS: found 62867 intra-atom interactions --------------- step= 6500 at 3.25000 ps -------------------------------- | E(kin)+E(total)=915.713 E(kin)=603.035 temperature=298.829 | | Etotal =312.679 grad(E)=67.500 E(BOND)=225.599 E(ANGL)=344.014 | | E(DIHE)=0.000 E(IMPR)=87.002 E(VDW )=-266.808 E(ELEC)=-146.912 | | E(CDIH)=1.499 E(NOE )=53.839 E(PLAN)=14.446 | ------------------------------------------------------------------------------- %atoms "A -10 -CYT -O2 " and "A -11 -ADE -H61 " only 1.46 A apart %atoms "A -10 -CYT -H2' " and "A -11 -ADE -N7 " only 1.45 A apart NBONDS: found 62904 intra-atom interactions %atoms "A -10 -CYT -O2 " and "A -11 -ADE -H61 " only 1.43 A apart %atoms "A -10 -CYT -H2' " and "A -11 -ADE -N7 " only 1.47 A apart NBONDS: found 62926 intra-atom interactions %atoms "A -10 -CYT -O2 " and "A -11 -ADE -H61 " only 1.45 A apart %atoms "A -10 -CYT -H2' " and "A -11 -ADE -N7 " only 1.43 A apart NBONDS: found 62912 intra-atom interactions %atoms "A -10 -CYT -O2 " and "A -11 -ADE -H61 " only 1.44 A apart %atoms "A -10 -CYT -H2' " and "A -11 -ADE -N7 " only 1.38 A apart NBONDS: found 62906 intra-atom interactions %atoms "A -10 -CYT -O2 " and "A -11 -ADE -H61 " only 1.49 A apart %atoms "A -10 -CYT -H2' " and "A -11 -ADE -N7 " only 1.44 A apart NBONDS: found 62956 intra-atom interactions %atoms "A -10 -CYT -H2' " and "A -11 -ADE -N7 " only 1.45 A apart NBONDS: found 62981 intra-atom interactions %atoms "A -10 -CYT -H2' " and "A -11 -ADE -N7 " only 1.48 A apart NBONDS: found 62971 intra-atom interactions %atoms "A -10 -CYT -H2' " and "A -11 -ADE -N7 " only 1.46 A apart NBONDS: found 62957 intra-atom interactions %atoms "A -10 -CYT -H2' " and "A -11 -ADE -N7 " only 1.46 A apart NBONDS: found 62974 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -H3' " only 1.48 A apart NBONDS: found 62921 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -H3' " only 1.46 A apart NBONDS: found 62901 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -H3' " only 1.41 A apart NBONDS: found 62853 intra-atom interactions NBONDS: found 62851 intra-atom interactions NBONDS: found 62794 intra-atom interactions --------------- step= 6750 at 3.37500 ps -------------------------------- | E(kin)+E(total)=901.702 E(kin)=604.900 temperature=299.753 | | Etotal =296.803 grad(E)=66.277 E(BOND)=216.799 E(ANGL)=351.891 | | E(DIHE)=0.000 E(IMPR)=85.644 E(VDW )=-272.248 E(ELEC)=-143.578 | | E(CDIH)=1.448 E(NOE )=42.353 E(PLAN)=14.494 | ------------------------------------------------------------------------------- NBONDS: found 62765 intra-atom interactions NBONDS: found 62720 intra-atom interactions NBONDS: found 62684 intra-atom interactions NBONDS: found 62697 intra-atom interactions NBONDS: found 62726 intra-atom interactions NBONDS: found 62757 intra-atom interactions NBONDS: found 62720 intra-atom interactions NBONDS: found 62718 intra-atom interactions NBONDS: found 62664 intra-atom interactions NBONDS: found 62686 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -H3' " only 1.42 A apart NBONDS: found 62710 intra-atom interactions NBONDS: found 62714 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -H3' " only 1.46 A apart NBONDS: found 62684 intra-atom interactions --------------- step= 7000 at 3.50000 ps -------------------------------- | E(kin)+E(total)=905.444 E(kin)=590.621 temperature=292.678 | | Etotal =314.823 grad(E)=66.457 E(BOND)=213.329 E(ANGL)=360.832 | | E(DIHE)=0.000 E(IMPR)=87.801 E(VDW )=-274.030 E(ELEC)=-133.465 | | E(CDIH)=1.196 E(NOE )=47.108 E(PLAN)=12.052 | ------------------------------------------------------------------------------- NBONDS: found 62683 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -H3' " only 1.41 A apart NBONDS: found 62684 intra-atom interactions NBONDS: found 62720 intra-atom interactions NBONDS: found 62720 intra-atom interactions NBONDS: found 62759 intra-atom interactions NBONDS: found 62775 intra-atom interactions NBONDS: found 62734 intra-atom interactions NBONDS: found 62757 intra-atom interactions NBONDS: found 62665 intra-atom interactions NBONDS: found 62657 intra-atom interactions NBONDS: found 62645 intra-atom interactions NBONDS: found 62566 intra-atom interactions NBONDS: found 62512 intra-atom interactions --------------- step= 7250 at 3.62500 ps -------------------------------- | E(kin)+E(total)=917.260 E(kin)=608.968 temperature=301.769 | | Etotal =308.292 grad(E)=67.092 E(BOND)=222.351 E(ANGL)=344.426 | | E(DIHE)=0.000 E(IMPR)=92.339 E(VDW )=-280.150 E(ELEC)=-136.525 | | E(CDIH)=0.876 E(NOE )=46.790 E(PLAN)=18.184 | ------------------------------------------------------------------------------- NBONDS: found 62454 intra-atom interactions NBONDS: found 62360 intra-atom interactions NBONDS: found 62287 intra-atom interactions NBONDS: found 62237 intra-atom interactions NBONDS: found 62135 intra-atom interactions NBONDS: found 62074 intra-atom interactions NBONDS: found 62059 intra-atom interactions NBONDS: found 62030 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -H3' " only 1.45 A apart NBONDS: found 62001 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -H3' " only 1.48 A apart NBONDS: found 62003 intra-atom interactions --------------- step= 7500 at 3.75000 ps -------------------------------- | E(kin)+E(total)=936.555 E(kin)=614.997 temperature=304.757 | | Etotal =321.559 grad(E)=65.453 E(BOND)=214.617 E(ANGL)=355.506 | | E(DIHE)=0.000 E(IMPR)=95.356 E(VDW )=-271.985 E(ELEC)=-133.275 | | E(CDIH)=1.021 E(NOE )=42.292 E(PLAN)=18.028 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=914.895 E(kin)=605.373 temperature=299.988 | | Etotal =309.522 grad(E)=66.514 E(BOND)=214.295 E(ANGL)=350.052 | | E(DIHE)=0.000 E(IMPR)=88.365 E(VDW )=-271.008 E(ELEC)=-136.359 | | E(CDIH)=1.606 E(NOE )=46.483 E(PLAN)=16.087 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=11.935 E(kin)=12.376 temperature=6.133 | | Etotal =16.862 grad(E)=1.325 E(BOND)=9.882 E(ANGL)=10.971 | | E(DIHE)=0.000 E(IMPR)=6.368 E(VDW )=5.995 E(ELEC)=5.152 | | E(CDIH)=1.256 E(NOE )=5.543 E(PLAN)=2.286 | ------------------------------------------------------------------------------- --------------- averages for last 7500 steps ----------------------------- | E(kin)+E(total)=917.444 E(kin)=604.802 temperature=299.705 | | Etotal =312.642 grad(E)=65.962 E(BOND)=210.793 E(ANGL)=351.634 | | E(DIHE)=0.000 E(IMPR)=86.578 E(VDW )=-267.085 E(ELEC)=-131.360 | | E(CDIH)=2.077 E(NOE )=44.114 E(PLAN)=15.890 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 7500 steps ----------------------- | E(kin)+E(total)=25.617 E(kin)=16.221 temperature=8.038 | | Etotal =23.273 grad(E)=1.623 E(BOND)=11.596 E(ANGL)=13.746 | | E(DIHE)=0.000 E(IMPR)=6.645 E(VDW )=6.745 E(ELEC)=6.459 | | E(CDIH)=1.456 E(NOE )=6.654 E(PLAN)=2.003 | ------------------------------------------------------------------------------- NBONDS: found 61937 intra-atom interactions NBONDS: found 61948 intra-atom interactions NBONDS: found 62012 intra-atom interactions %atoms "A -11 -ADE -HO2'" and "A -12 -URI -H5' " only 1.39 A apart NBONDS: found 62092 intra-atom interactions NBONDS: found 62067 intra-atom interactions NBONDS: found 62056 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -H3' " only 1.48 A apart NBONDS: found 62079 intra-atom interactions NBONDS: found 62071 intra-atom interactions --------------- step= 7750 at 3.87500 ps -------------------------------- | E(kin)+E(total)=907.133 E(kin)=608.430 temperature=301.503 | | Etotal =298.702 grad(E)=66.147 E(BOND)=206.606 E(ANGL)=355.927 | | E(DIHE)=0.000 E(IMPR)=87.706 E(VDW )=-276.784 E(ELEC)=-140.497 | | E(CDIH)=1.370 E(NOE )=50.301 E(PLAN)=14.072 | ------------------------------------------------------------------------------- NBONDS: found 62075 intra-atom interactions NBONDS: found 62033 intra-atom interactions NBONDS: found 61996 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -H6 " only 1.50 A apart NBONDS: found 62023 intra-atom interactions NBONDS: found 61984 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -H3' " only 1.45 A apart NBONDS: found 61986 intra-atom interactions NBONDS: found 61934 intra-atom interactions NBONDS: found 61823 intra-atom interactions NBONDS: found 61767 intra-atom interactions NBONDS: found 61704 intra-atom interactions --------------- step= 8000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=910.100 E(kin)=589.484 temperature=292.114 | | Etotal =320.616 grad(E)=68.458 E(BOND)=221.680 E(ANGL)=359.837 | | E(DIHE)=0.000 E(IMPR)=83.055 E(VDW )=-276.153 E(ELEC)=-128.346 | | E(CDIH)=0.548 E(NOE )=45.143 E(PLAN)=14.852 | ------------------------------------------------------------------------------- NBONDS: found 61685 intra-atom interactions NBONDS: found 61663 intra-atom interactions NBONDS: found 61684 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -H3' " only 1.47 A apart NBONDS: found 61691 intra-atom interactions NBONDS: found 61743 intra-atom interactions NBONDS: found 61741 intra-atom interactions NBONDS: found 61761 intra-atom interactions NBONDS: found 61732 intra-atom interactions NBONDS: found 61802 intra-atom interactions --------------- step= 8250 at 4.12500 ps -------------------------------- | E(kin)+E(total)=918.088 E(kin)=618.224 temperature=306.356 | | Etotal =299.864 grad(E)=66.540 E(BOND)=214.987 E(ANGL)=337.575 | | E(DIHE)=0.000 E(IMPR)=97.369 E(VDW )=-266.183 E(ELEC)=-133.737 | | E(CDIH)=1.644 E(NOE )=34.235 E(PLAN)=13.974 | ------------------------------------------------------------------------------- NBONDS: found 61778 intra-atom interactions NBONDS: found 61703 intra-atom interactions NBONDS: found 61772 intra-atom interactions %atoms "A -10 -CYT -H2' " and "A -11 -ADE -N7 " only 1.48 A apart NBONDS: found 61782 intra-atom interactions NBONDS: found 61812 intra-atom interactions NBONDS: found 61748 intra-atom interactions NBONDS: found 61776 intra-atom interactions NBONDS: found 61698 intra-atom interactions NBONDS: found 61733 intra-atom interactions --------------- step= 8500 at 4.25000 ps -------------------------------- | E(kin)+E(total)=916.422 E(kin)=611.443 temperature=302.996 | | Etotal =304.979 grad(E)=66.868 E(BOND)=214.850 E(ANGL)=352.605 | | E(DIHE)=0.000 E(IMPR)=84.335 E(VDW )=-262.737 E(ELEC)=-132.963 | | E(CDIH)=1.332 E(NOE )=32.801 E(PLAN)=14.756 | ------------------------------------------------------------------------------- NBONDS: found 61663 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -H3' " only 1.46 A apart %atoms "A -11 -ADE -HO2'" and "A -12 -URI -H5' " only 1.39 A apart NBONDS: found 61612 intra-atom interactions NBONDS: found 61584 intra-atom interactions NBONDS: found 61542 intra-atom interactions NBONDS: found 61473 intra-atom interactions NBONDS: found 61375 intra-atom interactions NBONDS: found 61373 intra-atom interactions NBONDS: found 61306 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -H3' " only 1.44 A apart NBONDS: found 61306 intra-atom interactions --------------- step= 8750 at 4.37500 ps -------------------------------- | E(kin)+E(total)=909.133 E(kin)=608.489 temperature=301.532 | | Etotal =300.644 grad(E)=65.053 E(BOND)=209.251 E(ANGL)=347.635 | | E(DIHE)=0.000 E(IMPR)=92.207 E(VDW )=-271.948 E(ELEC)=-128.765 | | E(CDIH)=2.258 E(NOE )=29.802 E(PLAN)=20.204 | ------------------------------------------------------------------------------- NBONDS: found 61328 intra-atom interactions NBONDS: found 61344 intra-atom interactions NBONDS: found 61375 intra-atom interactions NBONDS: found 61364 intra-atom interactions NBONDS: found 61379 intra-atom interactions NBONDS: found 61408 intra-atom interactions %atoms "A -11 -ADE -HO2'" and "A -12 -URI -H5' " only 1.42 A apart NBONDS: found 61429 intra-atom interactions NBONDS: found 61452 intra-atom interactions NBONDS: found 61453 intra-atom interactions --------------- step= 9000 at 4.50000 ps -------------------------------- | E(kin)+E(total)=926.073 E(kin)=608.569 temperature=301.572 | | Etotal =317.503 grad(E)=69.216 E(BOND)=232.930 E(ANGL)=345.475 | | E(DIHE)=0.000 E(IMPR)=78.057 E(VDW )=-263.577 E(ELEC)=-124.542 | | E(CDIH)=1.218 E(NOE )=29.743 E(PLAN)=18.199 | ------------------------------------------------------------------------------- NBONDS: found 61425 intra-atom interactions NBONDS: found 61330 intra-atom interactions %atoms "A -10 -CYT -O2 " and "A -11 -ADE -H61 " only 1.48 A apart NBONDS: found 61364 intra-atom interactions %atoms "A -10 -CYT -O2 " and "A -11 -ADE -H61 " only 1.44 A apart NBONDS: found 61313 intra-atom interactions %atoms "A -10 -CYT -O2 " and "A -11 -ADE -H61 " only 1.40 A apart NBONDS: found 61316 intra-atom interactions %atoms "A -10 -CYT -O2 " and "A -11 -ADE -H61 " only 1.44 A apart NBONDS: found 61269 intra-atom interactions NBONDS: found 61250 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -H3' " only 1.48 A apart NBONDS: found 61241 intra-atom interactions --------------- step= 9250 at 4.62500 ps -------------------------------- | E(kin)+E(total)=922.201 E(kin)=630.806 temperature=312.591 | | Etotal =291.395 grad(E)=65.216 E(BOND)=206.056 E(ANGL)=342.257 | | E(DIHE)=0.000 E(IMPR)=93.960 E(VDW )=-267.608 E(ELEC)=-132.008 | | E(CDIH)=1.995 E(NOE )=33.007 E(PLAN)=13.734 | ------------------------------------------------------------------------------- NBONDS: found 61247 intra-atom interactions NBONDS: found 61254 intra-atom interactions NBONDS: found 61239 intra-atom interactions NBONDS: found 61304 intra-atom interactions NBONDS: found 61348 intra-atom interactions NBONDS: found 61435 intra-atom interactions NBONDS: found 61493 intra-atom interactions NBONDS: found 61535 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -H3' " only 1.44 A apart NBONDS: found 61486 intra-atom interactions --------------- step= 9500 at 4.75000 ps -------------------------------- | E(kin)+E(total)=906.316 E(kin)=583.511 temperature=289.154 | | Etotal =322.805 grad(E)=68.011 E(BOND)=229.944 E(ANGL)=369.408 | | E(DIHE)=0.000 E(IMPR)=81.317 E(VDW )=-274.812 E(ELEC)=-138.664 | | E(CDIH)=1.533 E(NOE )=38.533 E(PLAN)=15.546 | ------------------------------------------------------------------------------- NBONDS: found 61419 intra-atom interactions NBONDS: found 61359 intra-atom interactions NBONDS: found 61342 intra-atom interactions NBONDS: found 61345 intra-atom interactions NBONDS: found 61303 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -H3' " only 1.46 A apart NBONDS: found 61351 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -H3' " only 1.44 A apart NBONDS: found 61373 intra-atom interactions NBONDS: found 61351 intra-atom interactions NBONDS: found 61349 intra-atom interactions --------------- step= 9750 at 4.87500 ps -------------------------------- | E(kin)+E(total)=929.023 E(kin)=599.442 temperature=297.049 | | Etotal =329.581 grad(E)=66.669 E(BOND)=232.638 E(ANGL)=356.437 | | E(DIHE)=0.000 E(IMPR)=85.165 E(VDW )=-270.886 E(ELEC)=-124.316 | | E(CDIH)=1.623 E(NOE )=35.415 E(PLAN)=13.504 | ------------------------------------------------------------------------------- NBONDS: found 61366 intra-atom interactions NBONDS: found 61346 intra-atom interactions NBONDS: found 61312 intra-atom interactions NBONDS: found 61328 intra-atom interactions NBONDS: found 61281 intra-atom interactions NBONDS: found 61233 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -H3' " only 1.43 A apart NBONDS: found 61184 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -H3' " only 1.43 A apart NBONDS: found 61213 intra-atom interactions NBONDS: found 61170 intra-atom interactions NBONDS: found 61233 intra-atom interactions --------------- step= 10000 at 5.00000 ps -------------------------------- | E(kin)+E(total)=911.910 E(kin)=596.345 temperature=295.514 | | Etotal =315.565 grad(E)=67.295 E(BOND)=221.218 E(ANGL)=354.069 | | E(DIHE)=0.000 E(IMPR)=91.120 E(VDW )=-275.735 E(ELEC)=-133.219 | | E(CDIH)=3.681 E(NOE )=38.546 E(PLAN)=15.885 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=916.240 E(kin)=605.564 temperature=300.082 | | Etotal =310.676 grad(E)=66.667 E(BOND)=218.809 E(ANGL)=351.099 | | E(DIHE)=0.000 E(IMPR)=86.253 E(VDW )=-270.146 E(ELEC)=-132.693 | | E(CDIH)=1.422 E(NOE )=40.293 E(PLAN)=15.638 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=9.880 E(kin)=12.413 temperature=6.151 | | Etotal =15.347 grad(E)=1.293 E(BOND)=9.440 E(ANGL)=11.487 | | E(DIHE)=0.000 E(IMPR)=6.459 E(VDW )=4.862 E(ELEC)=4.791 | | E(CDIH)=1.037 E(NOE )=5.238 E(PLAN)=2.103 | ------------------------------------------------------------------------------- --------------- averages for last 10000 steps ----------------------------- | E(kin)+E(total)=917.143 E(kin)=604.993 temperature=299.799 | | Etotal =312.151 grad(E)=66.138 E(BOND)=212.797 E(ANGL)=351.500 | | E(DIHE)=0.000 E(IMPR)=86.497 E(VDW )=-267.850 E(ELEC)=-131.693 | | E(CDIH)=1.913 E(NOE )=43.159 E(PLAN)=15.827 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 10000 steps ----------------------- | E(kin)+E(total)=22.735 E(kin)=15.362 temperature=7.612 | | Etotal =21.583 grad(E)=1.577 E(BOND)=11.626 E(ANGL)=13.220 | | E(DIHE)=0.000 E(IMPR)=6.600 E(VDW )=6.464 E(ELEC)=6.112 | | E(CDIH)=1.392 E(NOE )=6.542 E(PLAN)=2.031 | ------------------------------------------------------------------------------- NBONDS: found 61308 intra-atom interactions NBONDS: found 61289 intra-atom interactions NBONDS: found 61356 intra-atom interactions NBONDS: found 61345 intra-atom interactions NBONDS: found 61360 intra-atom interactions NBONDS: found 61401 intra-atom interactions NBONDS: found 61413 intra-atom interactions NBONDS: found 61378 intra-atom interactions NBONDS: found 61367 intra-atom interactions --------------- step= 10250 at 5.12500 ps -------------------------------- | E(kin)+E(total)=926.384 E(kin)=608.990 temperature=301.780 | | Etotal =317.395 grad(E)=65.427 E(BOND)=220.260 E(ANGL)=348.528 | | E(DIHE)=0.000 E(IMPR)=91.005 E(VDW )=-270.888 E(ELEC)=-130.278 | | E(CDIH)=0.982 E(NOE )=44.906 E(PLAN)=12.880 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -HO2'" and "A -10 -CYT -H3' " only 1.49 A apart %atoms "A -13 -ADE -HO2'" and "A -14 -ADE -H5' " only 1.50 A apart NBONDS: found 61360 intra-atom interactions NBONDS: found 61359 intra-atom interactions NBONDS: found 61331 intra-atom interactions NBONDS: found 61325 intra-atom interactions NBONDS: found 61329 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -H3' " only 1.50 A apart NBONDS: found 61347 intra-atom interactions NBONDS: found 61383 intra-atom interactions NBONDS: found 61381 intra-atom interactions NBONDS: found 61418 intra-atom interactions --------------- step= 10500 at 5.25000 ps -------------------------------- | E(kin)+E(total)=931.849 E(kin)=596.728 temperature=295.704 | | Etotal =335.121 grad(E)=67.743 E(BOND)=215.395 E(ANGL)=375.913 | | E(DIHE)=0.000 E(IMPR)=86.390 E(VDW )=-273.275 E(ELEC)=-121.749 | | E(CDIH)=1.349 E(NOE )=38.205 E(PLAN)=12.893 | ------------------------------------------------------------------------------- NBONDS: found 61457 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -H3' " only 1.47 A apart NBONDS: found 61494 intra-atom interactions %atoms "A -10 -CYT -H2' " and "A -11 -ADE -N7 " only 1.46 A apart NBONDS: found 61557 intra-atom interactions %atoms "A -10 -CYT -H2' " and "A -11 -ADE -N7 " only 1.48 A apart NBONDS: found 61551 intra-atom interactions NBONDS: found 61619 intra-atom interactions %atoms "A -10 -CYT -O2 " and "A -11 -ADE -H61 " only 1.43 A apart NBONDS: found 61644 intra-atom interactions NBONDS: found 61729 intra-atom interactions NBONDS: found 61810 intra-atom interactions %atoms "A -10 -CYT -O2 " and "A -11 -ADE -H61 " only 1.50 A apart %atoms "A -13 -ADE -HO2'" and "A -14 -ADE -H5' " only 1.48 A apart NBONDS: found 61875 intra-atom interactions --------------- step= 10750 at 5.37500 ps -------------------------------- | E(kin)+E(total)=935.685 E(kin)=609.619 temperature=302.092 | | Etotal =326.067 grad(E)=65.963 E(BOND)=226.587 E(ANGL)=344.048 | | E(DIHE)=0.000 E(IMPR)=97.566 E(VDW )=-272.958 E(ELEC)=-121.000 | | E(CDIH)=0.840 E(NOE )=34.849 E(PLAN)=16.133 | ------------------------------------------------------------------------------- NBONDS: found 61877 intra-atom interactions NBONDS: found 61838 intra-atom interactions NBONDS: found 61810 intra-atom interactions NBONDS: found 61787 intra-atom interactions NBONDS: found 61731 intra-atom interactions NBONDS: found 61727 intra-atom interactions NBONDS: found 61714 intra-atom interactions NBONDS: found 61689 intra-atom interactions NBONDS: found 61672 intra-atom interactions --------------- step= 11000 at 5.50000 ps -------------------------------- | E(kin)+E(total)=915.416 E(kin)=595.224 temperature=294.959 | | Etotal =320.192 grad(E)=65.420 E(BOND)=217.076 E(ANGL)=348.022 | | E(DIHE)=0.000 E(IMPR)=93.793 E(VDW )=-269.474 E(ELEC)=-130.541 | | E(CDIH)=0.278 E(NOE )=45.117 E(PLAN)=15.919 | ------------------------------------------------------------------------------- NBONDS: found 61632 intra-atom interactions NBONDS: found 61626 intra-atom interactions NBONDS: found 61585 intra-atom interactions NBONDS: found 61567 intra-atom interactions NBONDS: found 61550 intra-atom interactions NBONDS: found 61626 intra-atom interactions NBONDS: found 61641 intra-atom interactions NBONDS: found 61719 intra-atom interactions NBONDS: found 61776 intra-atom interactions NBONDS: found 61806 intra-atom interactions --------------- step= 11250 at 5.62500 ps -------------------------------- | E(kin)+E(total)=922.997 E(kin)=594.177 temperature=294.440 | | Etotal =328.820 grad(E)=66.694 E(BOND)=224.722 E(ANGL)=352.424 | | E(DIHE)=0.000 E(IMPR)=101.151 E(VDW )=-275.495 E(ELEC)=-134.558 | | E(CDIH)=1.174 E(NOE )=46.926 E(PLAN)=12.475 | ------------------------------------------------------------------------------- NBONDS: found 61879 intra-atom interactions NBONDS: found 61872 intra-atom interactions NBONDS: found 61916 intra-atom interactions NBONDS: found 61942 intra-atom interactions NBONDS: found 61980 intra-atom interactions NBONDS: found 61965 intra-atom interactions NBONDS: found 61963 intra-atom interactions NBONDS: found 61852 intra-atom interactions NBONDS: found 61769 intra-atom interactions --------------- step= 11500 at 5.75000 ps -------------------------------- | E(kin)+E(total)=926.955 E(kin)=620.280 temperature=307.375 | | Etotal =306.676 grad(E)=67.422 E(BOND)=221.889 E(ANGL)=346.116 | | E(DIHE)=0.000 E(IMPR)=97.475 E(VDW )=-277.135 E(ELEC)=-135.019 | | E(CDIH)=1.042 E(NOE )=39.924 E(PLAN)=12.384 | ------------------------------------------------------------------------------- NBONDS: found 61617 intra-atom interactions NBONDS: found 61565 intra-atom interactions NBONDS: found 61517 intra-atom interactions NBONDS: found 61456 intra-atom interactions NBONDS: found 61465 intra-atom interactions NBONDS: found 61439 intra-atom interactions NBONDS: found 61466 intra-atom interactions NBONDS: found 61450 intra-atom interactions %atoms "A -13 -ADE -HO2'" and "A -14 -ADE -H5' " only 1.41 A apart NBONDS: found 61422 intra-atom interactions NBONDS: found 61418 intra-atom interactions --------------- step= 11750 at 5.87500 ps -------------------------------- | E(kin)+E(total)=915.643 E(kin)=593.190 temperature=293.951 | | Etotal =322.452 grad(E)=67.638 E(BOND)=219.920 E(ANGL)=360.462 | | E(DIHE)=0.000 E(IMPR)=85.972 E(VDW )=-271.280 E(ELEC)=-131.218 | | E(CDIH)=2.029 E(NOE )=38.528 E(PLAN)=18.040 | ------------------------------------------------------------------------------- NBONDS: found 61355 intra-atom interactions NBONDS: found 61389 intra-atom interactions NBONDS: found 61416 intra-atom interactions NBONDS: found 61441 intra-atom interactions NBONDS: found 61500 intra-atom interactions NBONDS: found 61464 intra-atom interactions --------------- step= 12000 at 6.00000 ps -------------------------------- | E(kin)+E(total)=917.805 E(kin)=603.966 temperature=299.291 | | Etotal =313.838 grad(E)=67.980 E(BOND)=210.668 E(ANGL)=348.526 | | E(DIHE)=0.000 E(IMPR)=100.837 E(VDW )=-267.032 E(ELEC)=-133.662 | | E(CDIH)=3.176 E(NOE )=33.155 E(PLAN)=18.170 | ------------------------------------------------------------------------------- NBONDS: found 61301 intra-atom interactions NBONDS: found 61212 intra-atom interactions NBONDS: found 61135 intra-atom interactions NBONDS: found 61086 intra-atom interactions NBONDS: found 60987 intra-atom interactions NBONDS: found 60848 intra-atom interactions NBONDS: found 60761 intra-atom interactions --------------- step= 12250 at 6.12500 ps -------------------------------- | E(kin)+E(total)=928.303 E(kin)=589.446 temperature=292.095 | | Etotal =338.857 grad(E)=69.580 E(BOND)=220.825 E(ANGL)=367.561 | | E(DIHE)=0.000 E(IMPR)=96.835 E(VDW )=-283.528 E(ELEC)=-123.317 | | E(CDIH)=3.180 E(NOE )=44.486 E(PLAN)=12.814 | ------------------------------------------------------------------------------- NBONDS: found 60808 intra-atom interactions NBONDS: found 60938 intra-atom interactions NBONDS: found 60982 intra-atom interactions NBONDS: found 61077 intra-atom interactions NBONDS: found 61149 intra-atom interactions NBONDS: found 61254 intra-atom interactions --------------- step= 12500 at 6.25000 ps -------------------------------- | E(kin)+E(total)=922.196 E(kin)=615.407 temperature=304.960 | | Etotal =306.789 grad(E)=68.234 E(BOND)=223.677 E(ANGL)=338.156 | | E(DIHE)=0.000 E(IMPR)=87.063 E(VDW )=-273.566 E(ELEC)=-129.456 | | E(CDIH)=0.832 E(NOE )=44.456 E(PLAN)=15.626 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=922.002 E(kin)=605.468 temperature=300.035 | | Etotal =316.535 grad(E)=67.130 E(BOND)=219.546 E(ANGL)=351.876 | | E(DIHE)=0.000 E(IMPR)=90.383 E(VDW )=-272.623 E(ELEC)=-129.198 | | E(CDIH)=1.589 E(NOE )=39.865 E(PLAN)=15.097 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=9.701 E(kin)=13.324 temperature=6.602 | | Etotal =16.030 grad(E)=1.428 E(BOND)=9.726 E(ANGL)=11.443 | | E(DIHE)=0.000 E(IMPR)=6.668 E(VDW )=4.633 E(ELEC)=4.307 | | E(CDIH)=1.127 E(NOE )=5.699 E(PLAN)=1.892 | ------------------------------------------------------------------------------- --------------- averages for last 12500 steps ----------------------------- | E(kin)+E(total)=918.115 E(kin)=605.088 temperature=299.846 | | Etotal =313.027 grad(E)=66.337 E(BOND)=214.147 E(ANGL)=351.576 | | E(DIHE)=0.000 E(IMPR)=87.274 E(VDW )=-268.805 E(ELEC)=-131.194 | | E(CDIH)=1.848 E(NOE )=42.500 E(PLAN)=15.681 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 12500 steps ----------------------- | E(kin)+E(total)=20.883 E(kin)=14.977 temperature=7.422 | | Etotal =20.667 grad(E)=1.598 E(BOND)=11.591 E(ANGL)=12.885 | | E(DIHE)=0.000 E(IMPR)=6.794 E(VDW )=6.432 E(ELEC)=5.882 | | E(CDIH)=1.350 E(NOE )=6.517 E(PLAN)=2.025 | ------------------------------------------------------------------------------- NBONDS: found 61331 intra-atom interactions NBONDS: found 61406 intra-atom interactions NBONDS: found 61390 intra-atom interactions NBONDS: found 61333 intra-atom interactions NBONDS: found 61314 intra-atom interactions NBONDS: found 61306 intra-atom interactions NBONDS: found 61161 intra-atom interactions NBONDS: found 61122 intra-atom interactions --------------- step= 12750 at 6.37500 ps -------------------------------- | E(kin)+E(total)=923.278 E(kin)=604.475 temperature=299.543 | | Etotal =318.803 grad(E)=67.478 E(BOND)=233.892 E(ANGL)=340.642 | | E(DIHE)=0.000 E(IMPR)=87.902 E(VDW )=-270.619 E(ELEC)=-132.721 | | E(CDIH)=0.482 E(NOE )=45.703 E(PLAN)=13.522 | ------------------------------------------------------------------------------- NBONDS: found 61144 intra-atom interactions NBONDS: found 61110 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -H3' " only 1.49 A apart NBONDS: found 61143 intra-atom interactions NBONDS: found 61210 intra-atom interactions NBONDS: found 61274 intra-atom interactions NBONDS: found 61579 intra-atom interactions --------------- step= 13000 at 6.50000 ps -------------------------------- | E(kin)+E(total)=917.000 E(kin)=606.276 temperature=300.435 | | Etotal =310.723 grad(E)=67.405 E(BOND)=215.899 E(ANGL)=355.086 | | E(DIHE)=0.000 E(IMPR)=91.561 E(VDW )=-263.357 E(ELEC)=-136.709 | | E(CDIH)=0.575 E(NOE )=30.487 E(PLAN)=17.181 | ------------------------------------------------------------------------------- NBONDS: found 61691 intra-atom interactions NBONDS: found 61793 intra-atom interactions NBONDS: found 61835 intra-atom interactions NBONDS: found 61844 intra-atom interactions NBONDS: found 61758 intra-atom interactions NBONDS: found 61665 intra-atom interactions NBONDS: found 61568 intra-atom interactions --------------- step= 13250 at 6.62500 ps -------------------------------- | E(kin)+E(total)=912.339 E(kin)=582.660 temperature=288.732 | | Etotal =329.680 grad(E)=68.329 E(BOND)=236.011 E(ANGL)=345.800 | | E(DIHE)=0.000 E(IMPR)=92.454 E(VDW )=-263.649 E(ELEC)=-135.095 | | E(CDIH)=2.267 E(NOE )=39.241 E(PLAN)=12.650 | ------------------------------------------------------------------------------- NBONDS: found 61529 intra-atom interactions NBONDS: found 61422 intra-atom interactions NBONDS: found 61395 intra-atom interactions NBONDS: found 61415 intra-atom interactions NBONDS: found 61407 intra-atom interactions NBONDS: found 61407 intra-atom interactions NBONDS: found 61434 intra-atom interactions NBONDS: found 61467 intra-atom interactions --------------- step= 13500 at 6.75000 ps -------------------------------- | E(kin)+E(total)=910.155 E(kin)=601.614 temperature=298.125 | | Etotal =308.541 grad(E)=65.510 E(BOND)=236.859 E(ANGL)=326.954 | | E(DIHE)=0.000 E(IMPR)=96.385 E(VDW )=-279.376 E(ELEC)=-132.645 | | E(CDIH)=1.061 E(NOE )=46.686 E(PLAN)=12.617 | ------------------------------------------------------------------------------- NBONDS: found 61585 intra-atom interactions NBONDS: found 61588 intra-atom interactions NBONDS: found 61541 intra-atom interactions NBONDS: found 61493 intra-atom interactions NBONDS: found 61435 intra-atom interactions NBONDS: found 61431 intra-atom interactions NBONDS: found 61340 intra-atom interactions --------------- step= 13750 at 6.87500 ps -------------------------------- | E(kin)+E(total)=932.516 E(kin)=592.449 temperature=293.583 | | Etotal =340.067 grad(E)=68.174 E(BOND)=238.506 E(ANGL)=349.464 | | E(DIHE)=0.000 E(IMPR)=89.462 E(VDW )=-264.200 E(ELEC)=-138.021 | | E(CDIH)=0.678 E(NOE )=44.124 E(PLAN)=20.053 | ------------------------------------------------------------------------------- NBONDS: found 61287 intra-atom interactions NBONDS: found 61289 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H5''" only 1.49 A apart NBONDS: found 61270 intra-atom interactions NBONDS: found 61265 intra-atom interactions NBONDS: found 61279 intra-atom interactions NBONDS: found 61363 intra-atom interactions --------------- step= 14000 at 7.00000 ps -------------------------------- | E(kin)+E(total)=925.534 E(kin)=623.659 temperature=309.049 | | Etotal =301.874 grad(E)=66.444 E(BOND)=216.735 E(ANGL)=352.235 | | E(DIHE)=0.000 E(IMPR)=77.834 E(VDW )=-276.058 E(ELEC)=-131.043 | | E(CDIH)=0.181 E(NOE )=45.349 E(PLAN)=16.641 | ------------------------------------------------------------------------------- NBONDS: found 61409 intra-atom interactions NBONDS: found 61418 intra-atom interactions %atoms "A -10 -CYT -H2' " and "A -11 -ADE -N7 " only 1.50 A apart NBONDS: found 61492 intra-atom interactions NBONDS: found 61496 intra-atom interactions NBONDS: found 61526 intra-atom interactions NBONDS: found 61498 intra-atom interactions --------------- step= 14250 at 7.12500 ps -------------------------------- | E(kin)+E(total)=931.366 E(kin)=618.307 temperature=306.397 | | Etotal =313.059 grad(E)=66.312 E(BOND)=226.132 E(ANGL)=343.793 | | E(DIHE)=0.000 E(IMPR)=88.018 E(VDW )=-270.687 E(ELEC)=-130.019 | | E(CDIH)=1.057 E(NOE )=37.615 E(PLAN)=17.149 | ------------------------------------------------------------------------------- NBONDS: found 61520 intra-atom interactions NBONDS: found 61619 intra-atom interactions NBONDS: found 61661 intra-atom interactions NBONDS: found 61684 intra-atom interactions NBONDS: found 61720 intra-atom interactions %atoms "A -10 -CYT -O2 " and "A -11 -ADE -H61 " only 1.49 A apart NBONDS: found 61802 intra-atom interactions %atoms "A -10 -CYT -O2 " and "A -11 -ADE -H61 " only 1.47 A apart NBONDS: found 61848 intra-atom interactions --------------- step= 14500 at 7.25000 ps -------------------------------- | E(kin)+E(total)=919.673 E(kin)=610.860 temperature=302.707 | | Etotal =308.813 grad(E)=64.613 E(BOND)=216.569 E(ANGL)=359.614 | | E(DIHE)=0.000 E(IMPR)=83.597 E(VDW )=-269.103 E(ELEC)=-137.643 | | E(CDIH)=0.985 E(NOE )=36.530 E(PLAN)=18.264 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -O2 " and "A -11 -ADE -H5''" only 1.48 A apart NBONDS: found 61852 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H5''" only 1.41 A apart NBONDS: found 61833 intra-atom interactions NBONDS: found 61881 intra-atom interactions NBONDS: found 61861 intra-atom interactions NBONDS: found 61983 intra-atom interactions NBONDS: found 61983 intra-atom interactions --------------- step= 14750 at 7.37500 ps -------------------------------- | E(kin)+E(total)=915.757 E(kin)=630.939 temperature=312.657 | | Etotal =284.818 grad(E)=65.551 E(BOND)=216.260 E(ANGL)=332.569 | | E(DIHE)=0.000 E(IMPR)=79.763 E(VDW )=-274.797 E(ELEC)=-135.693 | | E(CDIH)=1.640 E(NOE )=49.655 E(PLAN)=15.419 | ------------------------------------------------------------------------------- NBONDS: found 62025 intra-atom interactions NBONDS: found 62089 intra-atom interactions NBONDS: found 62018 intra-atom interactions NBONDS: found 61967 intra-atom interactions NBONDS: found 61915 intra-atom interactions NBONDS: found 61856 intra-atom interactions NBONDS: found 61808 intra-atom interactions %atoms "A -10 -CYT -H2' " and "A -11 -ADE -N7 " only 1.49 A apart NBONDS: found 61782 intra-atom interactions %atoms "A -10 -CYT -H2' " and "A -11 -ADE -N7 " only 1.42 A apart NBONDS: found 61806 intra-atom interactions --------------- step= 15000 at 7.50000 ps -------------------------------- | E(kin)+E(total)=901.676 E(kin)=596.466 temperature=295.574 | | Etotal =305.210 grad(E)=66.323 E(BOND)=212.304 E(ANGL)=352.459 | | E(DIHE)=0.000 E(IMPR)=77.307 E(VDW )=-267.132 E(ELEC)=-131.319 | | E(CDIH)=1.366 E(NOE )=47.588 E(PLAN)=12.637 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=918.777 E(kin)=605.543 temperature=300.072 | | Etotal =313.234 grad(E)=66.607 E(BOND)=223.201 E(ANGL)=349.774 | | E(DIHE)=0.000 E(IMPR)=86.845 E(VDW )=-271.164 E(ELEC)=-134.205 | | E(CDIH)=1.593 E(NOE )=41.230 E(PLAN)=15.960 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=9.051 E(kin)=12.505 temperature=6.197 | | Etotal =14.993 grad(E)=1.301 E(BOND)=9.975 E(ANGL)=11.506 | | E(DIHE)=0.000 E(IMPR)=6.776 E(VDW )=5.490 E(ELEC)=3.349 | | E(CDIH)=1.122 E(NOE )=5.852 E(PLAN)=1.719 | ------------------------------------------------------------------------------- --------------- averages for last 15000 steps ----------------------------- | E(kin)+E(total)=918.225 E(kin)=605.163 temperature=299.884 | | Etotal =313.062 grad(E)=66.382 E(BOND)=215.656 E(ANGL)=351.275 | | E(DIHE)=0.000 E(IMPR)=87.203 E(VDW )=-269.198 E(ELEC)=-131.696 | | E(CDIH)=1.806 E(NOE )=42.288 E(PLAN)=15.728 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 15000 steps ----------------------- | E(kin)+E(total)=19.420 E(kin)=14.595 temperature=7.233 | | Etotal =19.835 grad(E)=1.556 E(BOND)=11.829 E(ANGL)=12.683 | | E(DIHE)=0.000 E(IMPR)=6.793 E(VDW )=6.346 E(ELEC)=5.653 | | E(CDIH)=1.318 E(NOE )=6.428 E(PLAN)=1.980 | ------------------------------------------------------------------------------- %atoms "A -10 -CYT -H2' " and "A -11 -ADE -N7 " only 1.46 A apart NBONDS: found 61794 intra-atom interactions %atoms "A -10 -CYT -H2' " and "A -11 -ADE -N7 " only 1.46 A apart NBONDS: found 61748 intra-atom interactions %atoms "A -10 -CYT -H2' " and "A -11 -ADE -N7 " only 1.44 A apart NBONDS: found 61729 intra-atom interactions %atoms "A -10 -CYT -H2' " and "A -11 -ADE -N7 " only 1.46 A apart NBONDS: found 61780 intra-atom interactions %atoms "A -10 -CYT -H2' " and "A -11 -ADE -N7 " only 1.38 A apart NBONDS: found 61797 intra-atom interactions %atoms "A -10 -CYT -H2' " and "A -11 -ADE -N7 " only 1.45 A apart NBONDS: found 61875 intra-atom interactions NBONDS: found 61887 intra-atom interactions NBONDS: found 61914 intra-atom interactions NBONDS: found 61925 intra-atom interactions --------------- step= 15250 at 7.62500 ps -------------------------------- | E(kin)+E(total)=921.380 E(kin)=602.631 temperature=298.629 | | Etotal =318.750 grad(E)=66.600 E(BOND)=220.725 E(ANGL)=359.240 | | E(DIHE)=0.000 E(IMPR)=80.044 E(VDW )=-273.903 E(ELEC)=-120.007 | | E(CDIH)=1.005 E(NOE )=38.047 E(PLAN)=13.600 | ------------------------------------------------------------------------------- NBONDS: found 61969 intra-atom interactions NBONDS: found 61948 intra-atom interactions NBONDS: found 62011 intra-atom interactions NBONDS: found 61992 intra-atom interactions NBONDS: found 62054 intra-atom interactions NBONDS: found 62052 intra-atom interactions NBONDS: found 62076 intra-atom interactions NBONDS: found 62068 intra-atom interactions NBONDS: found 62031 intra-atom interactions NBONDS: found 62003 intra-atom interactions NBONDS: found 61995 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H5''" only 1.49 A apart NBONDS: found 62028 intra-atom interactions --------------- step= 15500 at 7.75000 ps -------------------------------- | E(kin)+E(total)=905.595 E(kin)=610.000 temperature=302.281 | | Etotal =295.594 grad(E)=66.222 E(BOND)=220.525 E(ANGL)=342.347 | | E(DIHE)=0.000 E(IMPR)=73.278 E(VDW )=-272.056 E(ELEC)=-130.014 | | E(CDIH)=0.629 E(NOE )=48.069 E(PLAN)=12.815 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -O2 " and "A -11 -ADE -H5''" only 1.44 A apart NBONDS: found 62044 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H5''" only 1.47 A apart %atoms "A -10 -CYT -O2 " and "A -11 -ADE -H61 " only 1.45 A apart NBONDS: found 62024 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H5''" only 1.46 A apart %atoms "A -10 -CYT -O2 " and "A -11 -ADE -H61 " only 1.50 A apart NBONDS: found 62002 intra-atom interactions %atoms "A -10 -CYT -O2 " and "A -11 -ADE -H61 " only 1.40 A apart NBONDS: found 61974 intra-atom interactions %atoms "A -10 -CYT -O2 " and "A -11 -ADE -H61 " only 1.38 A apart NBONDS: found 61959 intra-atom interactions %atoms "A -10 -CYT -O2 " and "A -11 -ADE -H61 " only 1.36 A apart NBONDS: found 61967 intra-atom interactions %atoms "A -10 -CYT -O2 " and "A -11 -ADE -H61 " only 1.37 A apart NBONDS: found 61951 intra-atom interactions %atoms "A -10 -CYT -O2 " and "A -11 -ADE -H61 " only 1.38 A apart NBONDS: found 61927 intra-atom interactions %atoms "A -10 -CYT -O2 " and "A -11 -ADE -H61 " only 1.49 A apart NBONDS: found 61883 intra-atom interactions NBONDS: found 61936 intra-atom interactions --------------- step= 15750 at 7.87500 ps -------------------------------- | E(kin)+E(total)=908.899 E(kin)=599.654 temperature=297.154 | | Etotal =309.245 grad(E)=66.586 E(BOND)=220.291 E(ANGL)=352.738 | | E(DIHE)=0.000 E(IMPR)=82.295 E(VDW )=-272.246 E(ELEC)=-134.871 | | E(CDIH)=0.000 E(NOE )=43.953 E(PLAN)=17.085 | ------------------------------------------------------------------------------- NBONDS: found 61968 intra-atom interactions NBONDS: found 61993 intra-atom interactions NBONDS: found 62118 intra-atom interactions NBONDS: found 62182 intra-atom interactions NBONDS: found 62276 intra-atom interactions NBONDS: found 62296 intra-atom interactions NBONDS: found 62244 intra-atom interactions --------------- step= 16000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=913.999 E(kin)=614.787 temperature=304.653 | | Etotal =299.212 grad(E)=67.240 E(BOND)=211.881 E(ANGL)=354.836 | | E(DIHE)=0.000 E(IMPR)=85.053 E(VDW )=-267.828 E(ELEC)=-142.460 | | E(CDIH)=0.895 E(NOE )=40.409 E(PLAN)=16.425 | ------------------------------------------------------------------------------- NBONDS: found 62208 intra-atom interactions NBONDS: found 62055 intra-atom interactions NBONDS: found 62008 intra-atom interactions NBONDS: found 62016 intra-atom interactions %atoms "A -10 -CYT -H2' " and "A -11 -ADE -N7 " only 1.49 A apart NBONDS: found 61974 intra-atom interactions NBONDS: found 61949 intra-atom interactions NBONDS: found 61935 intra-atom interactions NBONDS: found 61967 intra-atom interactions --------------- step= 16250 at 8.12500 ps -------------------------------- | E(kin)+E(total)=923.901 E(kin)=604.817 temperature=299.712 | | Etotal =319.085 grad(E)=67.546 E(BOND)=211.911 E(ANGL)=348.977 | | E(DIHE)=0.000 E(IMPR)=93.112 E(VDW )=-271.529 E(ELEC)=-130.874 | | E(CDIH)=1.173 E(NOE )=46.857 E(PLAN)=19.457 | ------------------------------------------------------------------------------- NBONDS: found 62006 intra-atom interactions NBONDS: found 62085 intra-atom interactions NBONDS: found 62169 intra-atom interactions NBONDS: found 62196 intra-atom interactions NBONDS: found 62272 intra-atom interactions NBONDS: found 62272 intra-atom interactions NBONDS: found 62350 intra-atom interactions NBONDS: found 62362 intra-atom interactions --------------- step= 16500 at 8.25000 ps -------------------------------- | E(kin)+E(total)=896.485 E(kin)=639.441 temperature=316.870 | | Etotal =257.043 grad(E)=62.908 E(BOND)=205.818 E(ANGL)=336.571 | | E(DIHE)=0.000 E(IMPR)=76.791 E(VDW )=-276.285 E(ELEC)=-147.145 | | E(CDIH)=1.749 E(NOE )=42.881 E(PLAN)=16.664 | ------------------------------------------------------------------------------- NBONDS: found 62322 intra-atom interactions NBONDS: found 62301 intra-atom interactions NBONDS: found 62190 intra-atom interactions NBONDS: found 62170 intra-atom interactions NBONDS: found 62070 intra-atom interactions NBONDS: found 62023 intra-atom interactions NBONDS: found 61995 intra-atom interactions --------------- step= 16750 at 8.37500 ps -------------------------------- | E(kin)+E(total)=901.384 E(kin)=611.970 temperature=303.257 | | Etotal =289.414 grad(E)=64.777 E(BOND)=212.866 E(ANGL)=345.330 | | E(DIHE)=0.000 E(IMPR)=86.000 E(VDW )=-274.470 E(ELEC)=-139.262 | | E(CDIH)=0.275 E(NOE )=39.948 E(PLAN)=18.727 | ------------------------------------------------------------------------------- NBONDS: found 62000 intra-atom interactions NBONDS: found 61990 intra-atom interactions NBONDS: found 61972 intra-atom interactions %atoms "A -13 -ADE -HO2'" and "A -14 -ADE -H5' " only 1.50 A apart NBONDS: found 62028 intra-atom interactions NBONDS: found 62055 intra-atom interactions NBONDS: found 62034 intra-atom interactions NBONDS: found 62072 intra-atom interactions NBONDS: found 62100 intra-atom interactions NBONDS: found 62111 intra-atom interactions NBONDS: found 62131 intra-atom interactions --------------- step= 17000 at 8.50000 ps -------------------------------- | E(kin)+E(total)=917.357 E(kin)=583.567 temperature=289.182 | | Etotal =333.790 grad(E)=69.414 E(BOND)=244.880 E(ANGL)=333.131 | | E(DIHE)=0.000 E(IMPR)=93.637 E(VDW )=-276.438 E(ELEC)=-128.002 | | E(CDIH)=0.912 E(NOE )=50.104 E(PLAN)=15.565 | ------------------------------------------------------------------------------- NBONDS: found 62288 intra-atom interactions NBONDS: found 62353 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -H3' " only 1.46 A apart NBONDS: found 62445 intra-atom interactions NBONDS: found 62386 intra-atom interactions --------------- step= 17250 at 8.62500 ps -------------------------------- | E(kin)+E(total)=919.677 E(kin)=615.483 temperature=304.998 | | Etotal =304.194 grad(E)=64.863 E(BOND)=220.376 E(ANGL)=345.790 | | E(DIHE)=0.000 E(IMPR)=95.012 E(VDW )=-275.213 E(ELEC)=-137.529 | | E(CDIH)=0.822 E(NOE )=39.820 E(PLAN)=15.115 | ------------------------------------------------------------------------------- NBONDS: found 62302 intra-atom interactions NBONDS: found 62270 intra-atom interactions NBONDS: found 62344 intra-atom interactions NBONDS: found 62379 intra-atom interactions NBONDS: found 62393 intra-atom interactions NBONDS: found 62495 intra-atom interactions --------------- step= 17500 at 8.75000 ps -------------------------------- | E(kin)+E(total)=910.531 E(kin)=622.317 temperature=308.384 | | Etotal =288.214 grad(E)=66.282 E(BOND)=208.515 E(ANGL)=348.157 | | E(DIHE)=0.000 E(IMPR)=85.247 E(VDW )=-271.124 E(ELEC)=-137.495 | | E(CDIH)=0.356 E(NOE )=37.460 E(PLAN)=17.099 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=913.315 E(kin)=605.454 temperature=300.028 | | Etotal =307.861 grad(E)=66.671 E(BOND)=219.485 E(ANGL)=348.262 | | E(DIHE)=0.000 E(IMPR)=85.526 E(VDW )=-272.110 E(ELEC)=-134.580 | | E(CDIH)=1.628 E(NOE )=43.695 E(PLAN)=15.956 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=10.045 E(kin)=12.429 temperature=6.159 | | Etotal =15.523 grad(E)=1.322 E(BOND)=9.932 E(ANGL)=10.489 | | E(DIHE)=0.000 E(IMPR)=6.212 E(VDW )=5.151 E(ELEC)=6.626 | | E(CDIH)=1.278 E(NOE )=5.021 E(PLAN)=2.263 | ------------------------------------------------------------------------------- --------------- averages for last 17500 steps ----------------------------- | E(kin)+E(total)=917.524 E(kin)=605.205 temperature=299.904 | | Etotal =312.319 grad(E)=66.423 E(BOND)=216.203 E(ANGL)=350.845 | | E(DIHE)=0.000 E(IMPR)=86.963 E(VDW )=-269.614 E(ELEC)=-132.108 | | E(CDIH)=1.780 E(NOE )=42.489 E(PLAN)=15.760 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 17500 steps ----------------------- | E(kin)+E(total)=18.456 E(kin)=14.306 temperature=7.089 | | Etotal =19.364 grad(E)=1.528 E(BOND)=11.654 E(ANGL)=12.438 | | E(DIHE)=0.000 E(IMPR)=6.739 E(VDW )=6.273 E(ELEC)=5.889 | | E(CDIH)=1.314 E(NOE )=6.266 E(PLAN)=2.025 | ------------------------------------------------------------------------------- NBONDS: found 62544 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -H3' " only 1.46 A apart NBONDS: found 62547 intra-atom interactions NBONDS: found 62603 intra-atom interactions NBONDS: found 62639 intra-atom interactions NBONDS: found 62635 intra-atom interactions NBONDS: found 62562 intra-atom interactions NBONDS: found 62492 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -H3' " only 1.47 A apart NBONDS: found 62308 intra-atom interactions --------------- step= 17750 at 8.87500 ps -------------------------------- | E(kin)+E(total)=930.335 E(kin)=617.276 temperature=305.886 | | Etotal =313.059 grad(E)=68.030 E(BOND)=218.844 E(ANGL)=349.497 | | E(DIHE)=0.000 E(IMPR)=93.956 E(VDW )=-268.593 E(ELEC)=-137.840 | | E(CDIH)=2.946 E(NOE )=37.748 E(PLAN)=16.500 | ------------------------------------------------------------------------------- NBONDS: found 62216 intra-atom interactions NBONDS: found 62142 intra-atom interactions NBONDS: found 62072 intra-atom interactions NBONDS: found 62085 intra-atom interactions NBONDS: found 62058 intra-atom interactions NBONDS: found 62073 intra-atom interactions NBONDS: found 62104 intra-atom interactions NBONDS: found 62164 intra-atom interactions --------------- step= 18000 at 9.00000 ps -------------------------------- | E(kin)+E(total)=903.647 E(kin)=627.867 temperature=311.135 | | Etotal =275.780 grad(E)=63.768 E(BOND)=221.038 E(ANGL)=332.273 | | E(DIHE)=0.000 E(IMPR)=75.722 E(VDW )=-273.623 E(ELEC)=-140.123 | | E(CDIH)=0.660 E(NOE )=45.888 E(PLAN)=13.945 | ------------------------------------------------------------------------------- NBONDS: found 62160 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -H3' " only 1.47 A apart NBONDS: found 62240 intra-atom interactions NBONDS: found 62159 intra-atom interactions NBONDS: found 62185 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -H3' " only 1.48 A apart NBONDS: found 62130 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -H3' " only 1.49 A apart NBONDS: found 62083 intra-atom interactions NBONDS: found 62028 intra-atom interactions --------------- step= 18250 at 9.12500 ps -------------------------------- | E(kin)+E(total)=905.465 E(kin)=612.560 temperature=303.549 | | Etotal =292.905 grad(E)=65.775 E(BOND)=197.073 E(ANGL)=354.679 | | E(DIHE)=0.000 E(IMPR)=85.274 E(VDW )=-266.727 E(ELEC)=-137.127 | | E(CDIH)=1.289 E(NOE )=42.088 E(PLAN)=16.356 | ------------------------------------------------------------------------------- NBONDS: found 62015 intra-atom interactions NBONDS: found 61992 intra-atom interactions NBONDS: found 61930 intra-atom interactions NBONDS: found 61947 intra-atom interactions NBONDS: found 61954 intra-atom interactions NBONDS: found 62022 intra-atom interactions --------------- step= 18500 at 9.25000 ps -------------------------------- | E(kin)+E(total)=915.293 E(kin)=628.497 temperature=311.447 | | Etotal =286.796 grad(E)=65.368 E(BOND)=207.599 E(ANGL)=350.933 | | E(DIHE)=0.000 E(IMPR)=77.640 E(VDW )=-275.123 E(ELEC)=-136.931 | | E(CDIH)=0.962 E(NOE )=45.218 E(PLAN)=16.496 | ------------------------------------------------------------------------------- NBONDS: found 62048 intra-atom interactions NBONDS: found 62114 intra-atom interactions NBONDS: found 62258 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -H3' " only 1.49 A apart NBONDS: found 62406 intra-atom interactions NBONDS: found 62483 intra-atom interactions NBONDS: found 62510 intra-atom interactions NBONDS: found 62520 intra-atom interactions --------------- step= 18750 at 9.37500 ps -------------------------------- | E(kin)+E(total)=912.732 E(kin)=606.886 temperature=300.737 | | Etotal =305.846 grad(E)=65.573 E(BOND)=229.119 E(ANGL)=346.455 | | E(DIHE)=0.000 E(IMPR)=73.750 E(VDW )=-264.939 E(ELEC)=-140.989 | | E(CDIH)=2.313 E(NOE )=45.252 E(PLAN)=14.885 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -HO2'" and "A -10 -CYT -H3' " only 1.48 A apart NBONDS: found 62458 intra-atom interactions NBONDS: found 62300 intra-atom interactions NBONDS: found 62242 intra-atom interactions NBONDS: found 62180 intra-atom interactions NBONDS: found 62127 intra-atom interactions NBONDS: found 62147 intra-atom interactions NBONDS: found 62175 intra-atom interactions --------------- step= 19000 at 9.50000 ps -------------------------------- | E(kin)+E(total)=914.687 E(kin)=579.829 temperature=287.329 | | Etotal =334.858 grad(E)=69.798 E(BOND)=218.621 E(ANGL)=377.828 | | E(DIHE)=0.000 E(IMPR)=86.438 E(VDW )=-279.056 E(ELEC)=-132.365 | | E(CDIH)=3.486 E(NOE )=43.257 E(PLAN)=16.648 | ------------------------------------------------------------------------------- NBONDS: found 62107 intra-atom interactions NBONDS: found 62133 intra-atom interactions NBONDS: found 62109 intra-atom interactions NBONDS: found 62073 intra-atom interactions NBONDS: found 62066 intra-atom interactions NBONDS: found 62087 intra-atom interactions --------------- step= 19250 at 9.62500 ps -------------------------------- | E(kin)+E(total)=925.654 E(kin)=610.547 temperature=302.552 | | Etotal =315.107 grad(E)=69.257 E(BOND)=207.266 E(ANGL)=356.234 | | E(DIHE)=0.000 E(IMPR)=98.297 E(VDW )=-269.618 E(ELEC)=-140.646 | | E(CDIH)=2.493 E(NOE )=44.701 E(PLAN)=16.379 | ------------------------------------------------------------------------------- %atoms "A -10 -CYT -H2' " and "A -11 -ADE -N7 " only 1.50 A apart NBONDS: found 62020 intra-atom interactions %atoms "A -10 -CYT -H2' " and "A -11 -ADE -N7 " only 1.48 A apart NBONDS: found 62017 intra-atom interactions NBONDS: found 61972 intra-atom interactions NBONDS: found 61936 intra-atom interactions NBONDS: found 61914 intra-atom interactions NBONDS: found 61839 intra-atom interactions NBONDS: found 61816 intra-atom interactions --------------- step= 19500 at 9.75000 ps -------------------------------- | E(kin)+E(total)=906.008 E(kin)=588.942 temperature=291.845 | | Etotal =317.067 grad(E)=67.345 E(BOND)=218.526 E(ANGL)=358.506 | | E(DIHE)=0.000 E(IMPR)=98.499 E(VDW )=-269.511 E(ELEC)=-146.296 | | E(CDIH)=0.147 E(NOE )=40.674 E(PLAN)=16.521 | ------------------------------------------------------------------------------- NBONDS: found 61793 intra-atom interactions NBONDS: found 61778 intra-atom interactions NBONDS: found 61808 intra-atom interactions NBONDS: found 61719 intra-atom interactions NBONDS: found 61681 intra-atom interactions %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.47 A apart NBONDS: found 61623 intra-atom interactions --------------- step= 19750 at 9.87500 ps -------------------------------- | E(kin)+E(total)=923.979 E(kin)=607.053 temperature=300.820 | | Etotal =316.926 grad(E)=71.544 E(BOND)=208.332 E(ANGL)=353.236 | | E(DIHE)=0.000 E(IMPR)=90.551 E(VDW )=-267.014 E(ELEC)=-131.272 | | E(CDIH)=0.482 E(NOE )=46.996 E(PLAN)=15.614 | ------------------------------------------------------------------------------- %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.49 A apart NBONDS: found 61582 intra-atom interactions NBONDS: found 61678 intra-atom interactions %atoms "A -10 -CYT -H2' " and "A -11 -ADE -N7 " only 1.50 A apart NBONDS: found 61776 intra-atom interactions NBONDS: found 61876 intra-atom interactions NBONDS: found 61948 intra-atom interactions NBONDS: found 62005 intra-atom interactions --------------- step= 20000 at 10.00000 ps -------------------------------- | E(kin)+E(total)=929.723 E(kin)=596.616 temperature=295.648 | | Etotal =333.107 grad(E)=69.000 E(BOND)=225.854 E(ANGL)=355.476 | | E(DIHE)=0.000 E(IMPR)=91.513 E(VDW )=-260.270 E(ELEC)=-135.127 | | E(CDIH)=0.280 E(NOE )=39.780 E(PLAN)=15.601 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=913.555 E(kin)=605.403 temperature=300.003 | | Etotal =308.152 grad(E)=67.444 E(BOND)=218.817 E(ANGL)=349.323 | | E(DIHE)=0.000 E(IMPR)=86.596 E(VDW )=-271.430 E(ELEC)=-137.641 | | E(CDIH)=1.628 E(NOE )=44.590 E(PLAN)=16.269 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=9.106 E(kin)=12.960 temperature=6.422 | | Etotal =15.410 grad(E)=1.531 E(BOND)=10.246 E(ANGL)=11.292 | | E(DIHE)=0.000 E(IMPR)=6.337 E(VDW )=4.888 E(ELEC)=4.560 | | E(CDIH)=1.294 E(NOE )=5.709 E(PLAN)=2.005 | ------------------------------------------------------------------------------- --------------- averages for last 20000 steps ----------------------------- | E(kin)+E(total)=917.028 E(kin)=605.230 temperature=299.917 | | Etotal =311.798 grad(E)=66.551 E(BOND)=216.530 E(ANGL)=350.655 | | E(DIHE)=0.000 E(IMPR)=86.917 E(VDW )=-269.841 E(ELEC)=-132.800 | | E(CDIH)=1.761 E(NOE )=42.752 E(PLAN)=15.824 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 20000 steps ----------------------- | E(kin)+E(total)=17.610 E(kin)=14.145 temperature=7.010 | | Etotal =18.965 grad(E)=1.565 E(BOND)=11.520 E(ANGL)=12.311 | | E(DIHE)=0.000 E(IMPR)=6.691 E(VDW )=6.146 E(ELEC)=6.025 | | E(CDIH)=1.312 E(NOE )=6.238 E(PLAN)=2.029 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -O2 " and "A -11 -ADE -H5''" only 1.47 A apart NBONDS: found 62175 intra-atom interactions NBONDS: found 62232 intra-atom interactions NBONDS: found 62324 intra-atom interactions NBONDS: found 62390 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -H3' " only 1.48 A apart NBONDS: found 62392 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -H3' " only 1.43 A apart NBONDS: found 62416 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -H3' " only 1.45 A apart NBONDS: found 62398 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -H3' " only 1.40 A apart NBONDS: found 62354 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -H3' " only 1.50 A apart NBONDS: found 62318 intra-atom interactions --------------- step= 20250 at 10.12500 ps -------------------------------- | E(kin)+E(total)=900.113 E(kin)=600.459 temperature=297.553 | | Etotal =299.654 grad(E)=67.136 E(BOND)=208.359 E(ANGL)=351.584 | | E(DIHE)=0.000 E(IMPR)=81.333 E(VDW )=-270.523 E(ELEC)=-136.910 | | E(CDIH)=0.770 E(NOE )=51.667 E(PLAN)=13.374 | ------------------------------------------------------------------------------- NBONDS: found 62295 intra-atom interactions NBONDS: found 62230 intra-atom interactions NBONDS: found 62246 intra-atom interactions NBONDS: found 62113 intra-atom interactions NBONDS: found 62062 intra-atom interactions NBONDS: found 61994 intra-atom interactions --------------- step= 20500 at 10.25000 ps -------------------------------- | E(kin)+E(total)=912.100 E(kin)=611.719 temperature=303.133 | | Etotal =300.380 grad(E)=67.858 E(BOND)=222.115 E(ANGL)=342.003 | | E(DIHE)=0.000 E(IMPR)=81.368 E(VDW )=-281.522 E(ELEC)=-128.035 | | E(CDIH)=0.712 E(NOE )=48.106 E(PLAN)=15.633 | ------------------------------------------------------------------------------- NBONDS: found 61968 intra-atom interactions NBONDS: found 61912 intra-atom interactions NBONDS: found 61930 intra-atom interactions NBONDS: found 61898 intra-atom interactions NBONDS: found 61859 intra-atom interactions NBONDS: found 61886 intra-atom interactions NBONDS: found 61808 intra-atom interactions --------------- step= 20750 at 10.37500 ps -------------------------------- | E(kin)+E(total)=896.967 E(kin)=606.184 temperature=300.390 | | Etotal =290.783 grad(E)=66.124 E(BOND)=216.957 E(ANGL)=338.539 | | E(DIHE)=0.000 E(IMPR)=87.237 E(VDW )=-275.522 E(ELEC)=-136.203 | | E(CDIH)=0.001 E(NOE )=43.590 E(PLAN)=16.184 | ------------------------------------------------------------------------------- NBONDS: found 61802 intra-atom interactions NBONDS: found 61793 intra-atom interactions NBONDS: found 61777 intra-atom interactions NBONDS: found 61719 intra-atom interactions NBONDS: found 61707 intra-atom interactions NBONDS: found 61620 intra-atom interactions NBONDS: found 61606 intra-atom interactions --------------- step= 21000 at 10.50000 ps -------------------------------- | E(kin)+E(total)=922.206 E(kin)=610.720 temperature=302.638 | | Etotal =311.485 grad(E)=70.251 E(BOND)=218.450 E(ANGL)=348.635 | | E(DIHE)=0.000 E(IMPR)=90.813 E(VDW )=-269.512 E(ELEC)=-136.654 | | E(CDIH)=0.402 E(NOE )=42.155 E(PLAN)=17.196 | ------------------------------------------------------------------------------- NBONDS: found 61512 intra-atom interactions NBONDS: found 61488 intra-atom interactions NBONDS: found 61537 intra-atom interactions NBONDS: found 61625 intra-atom interactions NBONDS: found 61655 intra-atom interactions NBONDS: found 61716 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -H3' " only 1.48 A apart NBONDS: found 61765 intra-atom interactions --------------- step= 21250 at 10.62500 ps -------------------------------- | E(kin)+E(total)=912.873 E(kin)=604.095 temperature=299.355 | | Etotal =308.777 grad(E)=66.848 E(BOND)=220.351 E(ANGL)=360.274 | | E(DIHE)=0.000 E(IMPR)=91.446 E(VDW )=-281.814 E(ELEC)=-146.336 | | E(CDIH)=1.884 E(NOE )=47.132 E(PLAN)=15.840 | ------------------------------------------------------------------------------- NBONDS: found 61791 intra-atom interactions NBONDS: found 61837 intra-atom interactions NBONDS: found 61697 intra-atom interactions NBONDS: found 61677 intra-atom interactions NBONDS: found 61659 intra-atom interactions NBONDS: found 61639 intra-atom interactions NBONDS: found 61636 intra-atom interactions --------------- step= 21500 at 10.75000 ps -------------------------------- | E(kin)+E(total)=940.349 E(kin)=606.613 temperature=300.602 | | Etotal =333.736 grad(E)=70.174 E(BOND)=221.502 E(ANGL)=350.017 | | E(DIHE)=0.000 E(IMPR)=101.303 E(VDW )=-266.124 E(ELEC)=-132.955 | | E(CDIH)=1.482 E(NOE )=39.937 E(PLAN)=18.573 | ------------------------------------------------------------------------------- NBONDS: found 61669 intra-atom interactions NBONDS: found 61700 intra-atom interactions NBONDS: found 61750 intra-atom interactions NBONDS: found 61864 intra-atom interactions NBONDS: found 61929 intra-atom interactions NBONDS: found 61941 intra-atom interactions NBONDS: found 61935 intra-atom interactions --------------- step= 21750 at 10.87500 ps -------------------------------- | E(kin)+E(total)=904.782 E(kin)=597.674 temperature=296.172 | | Etotal =307.108 grad(E)=70.364 E(BOND)=228.628 E(ANGL)=345.456 | | E(DIHE)=0.000 E(IMPR)=89.779 E(VDW )=-269.028 E(ELEC)=-146.073 | | E(CDIH)=2.660 E(NOE )=40.748 E(PLAN)=14.938 | ------------------------------------------------------------------------------- NBONDS: found 61964 intra-atom interactions NBONDS: found 61960 intra-atom interactions NBONDS: found 61974 intra-atom interactions NBONDS: found 61977 intra-atom interactions NBONDS: found 61954 intra-atom interactions NBONDS: found 61925 intra-atom interactions NBONDS: found 61963 intra-atom interactions NBONDS: found 61985 intra-atom interactions --------------- step= 22000 at 11.00000 ps -------------------------------- | E(kin)+E(total)=924.164 E(kin)=609.433 temperature=302.000 | | Etotal =314.731 grad(E)=68.255 E(BOND)=216.846 E(ANGL)=354.948 | | E(DIHE)=0.000 E(IMPR)=88.594 E(VDW )=-268.059 E(ELEC)=-141.462 | | E(CDIH)=2.677 E(NOE )=44.665 E(PLAN)=16.521 | ------------------------------------------------------------------------------- NBONDS: found 62030 intra-atom interactions NBONDS: found 62043 intra-atom interactions NBONDS: found 62083 intra-atom interactions NBONDS: found 62091 intra-atom interactions NBONDS: found 62022 intra-atom interactions NBONDS: found 61946 intra-atom interactions NBONDS: found 61917 intra-atom interactions NBONDS: found 61890 intra-atom interactions --------------- step= 22250 at 11.12500 ps -------------------------------- | E(kin)+E(total)=924.526 E(kin)=609.764 temperature=302.164 | | Etotal =314.762 grad(E)=69.550 E(BOND)=219.235 E(ANGL)=350.767 | | E(DIHE)=0.000 E(IMPR)=92.509 E(VDW )=-273.444 E(ELEC)=-134.202 | | E(CDIH)=2.183 E(NOE )=41.568 E(PLAN)=16.146 | ------------------------------------------------------------------------------- NBONDS: found 61939 intra-atom interactions NBONDS: found 61977 intra-atom interactions NBONDS: found 61986 intra-atom interactions NBONDS: found 61974 intra-atom interactions NBONDS: found 61960 intra-atom interactions NBONDS: found 61971 intra-atom interactions NBONDS: found 61915 intra-atom interactions --------------- step= 22500 at 11.25000 ps -------------------------------- | E(kin)+E(total)=910.303 E(kin)=605.481 temperature=300.041 | | Etotal =304.822 grad(E)=69.332 E(BOND)=230.694 E(ANGL)=337.764 | | E(DIHE)=0.000 E(IMPR)=86.673 E(VDW )=-266.756 E(ELEC)=-141.388 | | E(CDIH)=2.544 E(NOE )=38.406 E(PLAN)=16.884 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=915.665 E(kin)=605.568 temperature=300.084 | | Etotal =310.097 grad(E)=68.293 E(BOND)=219.370 E(ANGL)=348.917 | | E(DIHE)=0.000 E(IMPR)=90.829 E(VDW )=-272.699 E(ELEC)=-137.508 | | E(CDIH)=1.453 E(NOE )=43.487 E(PLAN)=16.248 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=9.177 E(kin)=12.358 temperature=6.124 | | Etotal =14.982 grad(E)=1.410 E(BOND)=9.565 E(ANGL)=10.873 | | E(DIHE)=0.000 E(IMPR)=6.159 E(VDW )=5.746 E(ELEC)=5.299 | | E(CDIH)=1.132 E(NOE )=6.047 E(PLAN)=1.783 | ------------------------------------------------------------------------------- --------------- averages for last 22500 steps ----------------------------- | E(kin)+E(total)=916.876 E(kin)=605.267 temperature=299.935 | | Etotal =311.609 grad(E)=66.744 E(BOND)=216.845 E(ANGL)=350.462 | | E(DIHE)=0.000 E(IMPR)=87.352 E(VDW )=-270.159 E(ELEC)=-133.323 | | E(CDIH)=1.727 E(NOE )=42.834 E(PLAN)=15.871 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 22500 steps ----------------------- | E(kin)+E(total)=16.888 E(kin)=13.958 temperature=6.917 | | Etotal =18.572 grad(E)=1.643 E(BOND)=11.355 E(ANGL)=12.172 | | E(DIHE)=0.000 E(IMPR)=6.747 E(VDW )=6.169 E(ELEC)=6.130 | | E(CDIH)=1.297 E(NOE )=6.221 E(PLAN)=2.008 | ------------------------------------------------------------------------------- NBONDS: found 61924 intra-atom interactions NBONDS: found 61905 intra-atom interactions NBONDS: found 61866 intra-atom interactions NBONDS: found 61841 intra-atom interactions NBONDS: found 61822 intra-atom interactions NBONDS: found 61805 intra-atom interactions NBONDS: found 61828 intra-atom interactions --------------- step= 22750 at 11.37500 ps -------------------------------- | E(kin)+E(total)=922.614 E(kin)=608.065 temperature=301.322 | | Etotal =314.548 grad(E)=67.688 E(BOND)=212.745 E(ANGL)=357.791 | | E(DIHE)=0.000 E(IMPR)=100.035 E(VDW )=-276.575 E(ELEC)=-138.237 | | E(CDIH)=1.442 E(NOE )=41.903 E(PLAN)=15.444 | ------------------------------------------------------------------------------- NBONDS: found 61911 intra-atom interactions NBONDS: found 61896 intra-atom interactions NBONDS: found 61918 intra-atom interactions NBONDS: found 61876 intra-atom interactions NBONDS: found 61859 intra-atom interactions NBONDS: found 61925 intra-atom interactions NBONDS: found 61991 intra-atom interactions --------------- step= 23000 at 11.50000 ps -------------------------------- | E(kin)+E(total)=916.243 E(kin)=598.048 temperature=296.358 | | Etotal =318.195 grad(E)=67.325 E(BOND)=216.458 E(ANGL)=359.850 | | E(DIHE)=0.000 E(IMPR)=91.211 E(VDW )=-273.712 E(ELEC)=-134.166 | | E(CDIH)=1.693 E(NOE )=41.759 E(PLAN)=15.103 | ------------------------------------------------------------------------------- NBONDS: found 62153 intra-atom interactions NBONDS: found 62253 intra-atom interactions NBONDS: found 62370 intra-atom interactions NBONDS: found 62404 intra-atom interactions NBONDS: found 62477 intra-atom interactions NBONDS: found 62525 intra-atom interactions NBONDS: found 62552 intra-atom interactions --------------- step= 23250 at 11.62500 ps -------------------------------- | E(kin)+E(total)=926.849 E(kin)=636.353 temperature=315.340 | | Etotal =290.496 grad(E)=66.769 E(BOND)=189.901 E(ANGL)=355.663 | | E(DIHE)=0.000 E(IMPR)=89.758 E(VDW )=-268.826 E(ELEC)=-132.065 | | E(CDIH)=1.907 E(NOE )=40.539 E(PLAN)=13.620 | ------------------------------------------------------------------------------- NBONDS: found 62560 intra-atom interactions NBONDS: found 62488 intra-atom interactions NBONDS: found 62446 intra-atom interactions NBONDS: found 62389 intra-atom interactions NBONDS: found 62317 intra-atom interactions %atoms "A -10 -CYT -H2' " and "A -11 -ADE -N7 " only 1.47 A apart NBONDS: found 62310 intra-atom interactions --------------- step= 23500 at 11.75000 ps -------------------------------- | E(kin)+E(total)=922.587 E(kin)=622.841 temperature=308.644 | | Etotal =299.747 grad(E)=67.836 E(BOND)=220.251 E(ANGL)=338.152 | | E(DIHE)=0.000 E(IMPR)=93.377 E(VDW )=-282.336 E(ELEC)=-127.971 | | E(CDIH)=1.797 E(NOE )=41.569 E(PLAN)=14.907 | ------------------------------------------------------------------------------- %atoms "A -10 -CYT -H2' " and "A -11 -ADE -N7 " only 1.50 A apart NBONDS: found 62308 intra-atom interactions NBONDS: found 62381 intra-atom interactions NBONDS: found 62421 intra-atom interactions NBONDS: found 62427 intra-atom interactions NBONDS: found 62491 intra-atom interactions NBONDS: found 62529 intra-atom interactions NBONDS: found 62527 intra-atom interactions --------------- step= 23750 at 11.87500 ps -------------------------------- | E(kin)+E(total)=913.469 E(kin)=605.612 temperature=300.106 | | Etotal =307.858 grad(E)=69.035 E(BOND)=220.277 E(ANGL)=349.866 | | E(DIHE)=0.000 E(IMPR)=94.593 E(VDW )=-275.243 E(ELEC)=-139.472 | | E(CDIH)=0.942 E(NOE )=39.877 E(PLAN)=17.017 | ------------------------------------------------------------------------------- NBONDS: found 62541 intra-atom interactions NBONDS: found 62597 intra-atom interactions NBONDS: found 62677 intra-atom interactions NBONDS: found 62624 intra-atom interactions %atoms "A -10 -CYT -O2 " and "A -11 -ADE -H61 " only 1.43 A apart NBONDS: found 62669 intra-atom interactions %atoms "A -10 -CYT -O2 " and "A -11 -ADE -H61 " only 1.43 A apart NBONDS: found 62589 intra-atom interactions %atoms "A -10 -CYT -O2 " and "A -11 -ADE -H61 " only 1.43 A apart NBONDS: found 62514 intra-atom interactions --------------- step= 24000 at 12.00000 ps -------------------------------- | E(kin)+E(total)=928.737 E(kin)=603.654 temperature=299.136 | | Etotal =325.084 grad(E)=70.132 E(BOND)=245.305 E(ANGL)=351.166 | | E(DIHE)=0.000 E(IMPR)=92.538 E(VDW )=-278.233 E(ELEC)=-136.812 | | E(CDIH)=3.569 E(NOE )=32.691 E(PLAN)=14.861 | ------------------------------------------------------------------------------- NBONDS: found 62285 intra-atom interactions NBONDS: found 62235 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -H3' " only 1.50 A apart NBONDS: found 62185 intra-atom interactions NBONDS: found 62145 intra-atom interactions NBONDS: found 62058 intra-atom interactions NBONDS: found 62087 intra-atom interactions NBONDS: found 62140 intra-atom interactions --------------- step= 24250 at 12.12500 ps -------------------------------- | E(kin)+E(total)=929.806 E(kin)=604.506 temperature=299.558 | | Etotal =325.300 grad(E)=66.892 E(BOND)=194.834 E(ANGL)=384.875 | | E(DIHE)=0.000 E(IMPR)=94.983 E(VDW )=-277.706 E(ELEC)=-137.459 | | E(CDIH)=1.032 E(NOE )=46.465 E(PLAN)=18.276 | ------------------------------------------------------------------------------- NBONDS: found 62170 intra-atom interactions NBONDS: found 62138 intra-atom interactions NBONDS: found 62228 intra-atom interactions NBONDS: found 62265 intra-atom interactions NBONDS: found 62337 intra-atom interactions NBONDS: found 62407 intra-atom interactions NBONDS: found 62425 intra-atom interactions NBONDS: found 62439 intra-atom interactions %atoms "A -10 -CYT -H2' " and "A -11 -ADE -N7 " only 1.45 A apart NBONDS: found 62497 intra-atom interactions --------------- step= 24500 at 12.25000 ps -------------------------------- | E(kin)+E(total)=926.911 E(kin)=622.235 temperature=308.344 | | Etotal =304.675 grad(E)=67.802 E(BOND)=211.827 E(ANGL)=361.453 | | E(DIHE)=0.000 E(IMPR)=89.750 E(VDW )=-268.526 E(ELEC)=-143.672 | | E(CDIH)=0.946 E(NOE )=36.760 E(PLAN)=16.137 | ------------------------------------------------------------------------------- %atoms "A -10 -CYT -H2' " and "A -11 -ADE -N7 " only 1.50 A apart NBONDS: found 62571 intra-atom interactions NBONDS: found 62548 intra-atom interactions NBONDS: found 62511 intra-atom interactions NBONDS: found 62451 intra-atom interactions NBONDS: found 62327 intra-atom interactions NBONDS: found 62234 intra-atom interactions --------------- step= 24750 at 12.37500 ps -------------------------------- | E(kin)+E(total)=923.509 E(kin)=597.804 temperature=296.237 | | Etotal =325.705 grad(E)=67.959 E(BOND)=222.806 E(ANGL)=360.618 | | E(DIHE)=0.000 E(IMPR)=95.567 E(VDW )=-279.979 E(ELEC)=-133.452 | | E(CDIH)=0.768 E(NOE )=45.136 E(PLAN)=14.240 | ------------------------------------------------------------------------------- NBONDS: found 62194 intra-atom interactions NBONDS: found 62262 intra-atom interactions NBONDS: found 62294 intra-atom interactions NBONDS: found 62301 intra-atom interactions NBONDS: found 62322 intra-atom interactions NBONDS: found 62347 intra-atom interactions --------------- step= 25000 at 12.50000 ps -------------------------------- | E(kin)+E(total)=906.564 E(kin)=596.599 temperature=295.640 | | Etotal =309.965 grad(E)=66.686 E(BOND)=221.525 E(ANGL)=347.209 | | E(DIHE)=0.000 E(IMPR)=90.969 E(VDW )=-272.429 E(ELEC)=-132.686 | | E(CDIH)=3.180 E(NOE )=37.660 E(PLAN)=14.536 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=916.474 E(kin)=605.485 temperature=300.043 | | Etotal =310.989 grad(E)=68.154 E(BOND)=217.412 E(ANGL)=355.110 | | E(DIHE)=0.000 E(IMPR)=90.420 E(VDW )=-275.001 E(ELEC)=-135.700 | | E(CDIH)=1.430 E(NOE )=41.937 E(PLAN)=15.381 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=8.381 E(kin)=11.941 temperature=5.917 | | Etotal =14.221 grad(E)=1.419 E(BOND)=9.637 E(ANGL)=12.069 | | E(DIHE)=0.000 E(IMPR)=6.203 E(VDW )=4.730 E(ELEC)=4.649 | | E(CDIH)=1.073 E(NOE )=5.043 E(PLAN)=1.736 | ------------------------------------------------------------------------------- --------------- averages for last 25000 steps ----------------------------- | E(kin)+E(total)=916.836 E(kin)=605.289 temperature=299.946 | | Etotal =311.547 grad(E)=66.885 E(BOND)=216.902 E(ANGL)=350.926 | | E(DIHE)=0.000 E(IMPR)=87.659 E(VDW )=-270.643 E(ELEC)=-133.561 | | E(CDIH)=1.697 E(NOE )=42.744 E(PLAN)=15.822 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 25000 steps ----------------------- | E(kin)+E(total)=16.240 E(kin)=13.770 temperature=6.824 | | Etotal =18.185 grad(E)=1.676 E(BOND)=11.196 E(ANGL)=12.242 | | E(DIHE)=0.000 E(IMPR)=6.757 E(VDW )=6.213 E(ELEC)=6.040 | | E(CDIH)=1.279 E(NOE )=6.120 E(PLAN)=1.988 | ------------------------------------------------------------------------------- NBONDS: found 62342 intra-atom interactions NBONDS: found 62321 intra-atom interactions NBONDS: found 62248 intra-atom interactions NBONDS: found 62195 intra-atom interactions NBONDS: found 62179 intra-atom interactions NBONDS: found 62116 intra-atom interactions --------------- step= 25250 at 12.62500 ps -------------------------------- | E(kin)+E(total)=910.009 E(kin)=595.918 temperature=295.302 | | Etotal =314.092 grad(E)=66.597 E(BOND)=205.838 E(ANGL)=357.193 | | E(DIHE)=0.000 E(IMPR)=108.561 E(VDW )=-283.042 E(ELEC)=-137.015 | | E(CDIH)=2.217 E(NOE )=40.975 E(PLAN)=19.366 | ------------------------------------------------------------------------------- NBONDS: found 62106 intra-atom interactions NBONDS: found 62180 intra-atom interactions NBONDS: found 62083 intra-atom interactions NBONDS: found 62041 intra-atom interactions NBONDS: found 61988 intra-atom interactions NBONDS: found 61951 intra-atom interactions NBONDS: found 61768 intra-atom interactions --------------- step= 25500 at 12.75000 ps -------------------------------- | E(kin)+E(total)=917.098 E(kin)=600.762 temperature=297.703 | | Etotal =316.336 grad(E)=69.621 E(BOND)=222.181 E(ANGL)=347.925 | | E(DIHE)=0.000 E(IMPR)=98.884 E(VDW )=-280.621 E(ELEC)=-130.627 | | E(CDIH)=3.539 E(NOE )=37.700 E(PLAN)=17.354 | ------------------------------------------------------------------------------- NBONDS: found 61773 intra-atom interactions NBONDS: found 61842 intra-atom interactions NBONDS: found 61826 intra-atom interactions NBONDS: found 61876 intra-atom interactions NBONDS: found 61914 intra-atom interactions NBONDS: found 61938 intra-atom interactions NBONDS: found 61931 intra-atom interactions --------------- step= 25750 at 12.87500 ps -------------------------------- | E(kin)+E(total)=918.045 E(kin)=616.799 temperature=305.650 | | Etotal =301.246 grad(E)=65.520 E(BOND)=210.282 E(ANGL)=340.209 | | E(DIHE)=0.000 E(IMPR)=95.890 E(VDW )=-269.889 E(ELEC)=-139.286 | | E(CDIH)=1.300 E(NOE )=45.683 E(PLAN)=17.058 | ------------------------------------------------------------------------------- NBONDS: found 61940 intra-atom interactions NBONDS: found 61911 intra-atom interactions NBONDS: found 61933 intra-atom interactions NBONDS: found 61899 intra-atom interactions NBONDS: found 61859 intra-atom interactions NBONDS: found 61789 intra-atom interactions NBONDS: found 61756 intra-atom interactions NBONDS: found 61695 intra-atom interactions --------------- step= 26000 at 13.00000 ps -------------------------------- | E(kin)+E(total)=916.095 E(kin)=619.848 temperature=307.161 | | Etotal =296.247 grad(E)=67.370 E(BOND)=220.360 E(ANGL)=338.550 | | E(DIHE)=0.000 E(IMPR)=84.447 E(VDW )=-273.142 E(ELEC)=-142.969 | | E(CDIH)=1.003 E(NOE )=49.834 E(PLAN)=18.164 | ------------------------------------------------------------------------------- NBONDS: found 61694 intra-atom interactions NBONDS: found 61717 intra-atom interactions NBONDS: found 61692 intra-atom interactions NBONDS: found 61655 intra-atom interactions NBONDS: found 61654 intra-atom interactions NBONDS: found 61499 intra-atom interactions NBONDS: found 61482 intra-atom interactions --------------- step= 26250 at 13.12500 ps -------------------------------- | E(kin)+E(total)=918.573 E(kin)=618.674 temperature=306.579 | | Etotal =299.900 grad(E)=67.211 E(BOND)=203.070 E(ANGL)=359.981 | | E(DIHE)=0.000 E(IMPR)=88.813 E(VDW )=-269.662 E(ELEC)=-132.072 | | E(CDIH)=0.962 E(NOE )=33.241 E(PLAN)=15.566 | ------------------------------------------------------------------------------- NBONDS: found 61399 intra-atom interactions NBONDS: found 61429 intra-atom interactions NBONDS: found 61428 intra-atom interactions NBONDS: found 61443 intra-atom interactions NBONDS: found 61466 intra-atom interactions NBONDS: found 61435 intra-atom interactions --------------- step= 26500 at 13.25000 ps -------------------------------- | E(kin)+E(total)=915.858 E(kin)=627.152 temperature=310.780 | | Etotal =288.706 grad(E)=64.581 E(BOND)=200.015 E(ANGL)=353.790 | | E(DIHE)=0.000 E(IMPR)=91.810 E(VDW )=-267.943 E(ELEC)=-138.353 | | E(CDIH)=0.022 E(NOE )=34.084 E(PLAN)=15.280 | ------------------------------------------------------------------------------- NBONDS: found 61419 intra-atom interactions NBONDS: found 61396 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -H3' " only 1.43 A apart NBONDS: found 61397 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -H3' " only 1.42 A apart NBONDS: found 61450 intra-atom interactions NBONDS: found 61484 intra-atom interactions NBONDS: found 61617 intra-atom interactions NBONDS: found 61627 intra-atom interactions --------------- step= 26750 at 13.37500 ps -------------------------------- | E(kin)+E(total)=933.707 E(kin)=610.963 temperature=302.758 | | Etotal =322.744 grad(E)=68.944 E(BOND)=230.852 E(ANGL)=344.971 | | E(DIHE)=0.000 E(IMPR)=96.419 E(VDW )=-267.378 E(ELEC)=-144.235 | | E(CDIH)=0.289 E(NOE )=41.885 E(PLAN)=19.942 | ------------------------------------------------------------------------------- NBONDS: found 61599 intra-atom interactions NBONDS: found 61599 intra-atom interactions NBONDS: found 61645 intra-atom interactions NBONDS: found 61685 intra-atom interactions NBONDS: found 61720 intra-atom interactions NBONDS: found 61725 intra-atom interactions NBONDS: found 61768 intra-atom interactions --------------- step= 27000 at 13.50000 ps -------------------------------- | E(kin)+E(total)=922.369 E(kin)=585.018 temperature=289.901 | | Etotal =337.352 grad(E)=69.582 E(BOND)=234.622 E(ANGL)=370.008 | | E(DIHE)=0.000 E(IMPR)=90.992 E(VDW )=-280.876 E(ELEC)=-140.451 | | E(CDIH)=1.231 E(NOE )=45.470 E(PLAN)=16.356 | ------------------------------------------------------------------------------- NBONDS: found 61815 intra-atom interactions NBONDS: found 61845 intra-atom interactions NBONDS: found 62000 intra-atom interactions NBONDS: found 62083 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -H3' " only 1.48 A apart NBONDS: found 62139 intra-atom interactions NBONDS: found 62178 intra-atom interactions --------------- step= 27250 at 13.62500 ps -------------------------------- | E(kin)+E(total)=896.775 E(kin)=601.401 temperature=298.019 | | Etotal =295.374 grad(E)=67.027 E(BOND)=217.628 E(ANGL)=347.166 | | E(DIHE)=0.000 E(IMPR)=90.434 E(VDW )=-274.597 E(ELEC)=-145.383 | | E(CDIH)=0.286 E(NOE )=43.693 E(PLAN)=16.148 | ------------------------------------------------------------------------------- NBONDS: found 62201 intra-atom interactions NBONDS: found 62226 intra-atom interactions NBONDS: found 62283 intra-atom interactions NBONDS: found 62269 intra-atom interactions NBONDS: found 62252 intra-atom interactions NBONDS: found 62226 intra-atom interactions NBONDS: found 62208 intra-atom interactions --------------- step= 27500 at 13.75000 ps -------------------------------- | E(kin)+E(total)=912.340 E(kin)=592.021 temperature=293.371 | | Etotal =320.319 grad(E)=70.462 E(BOND)=222.428 E(ANGL)=364.329 | | E(DIHE)=0.000 E(IMPR)=88.696 E(VDW )=-271.538 E(ELEC)=-137.904 | | E(CDIH)=0.247 E(NOE )=39.493 E(PLAN)=14.568 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=915.981 E(kin)=605.464 temperature=300.033 | | Etotal =310.517 grad(E)=67.576 E(BOND)=214.777 E(ANGL)=354.590 | | E(DIHE)=0.000 E(IMPR)=92.779 E(VDW )=-272.574 E(ELEC)=-138.838 | | E(CDIH)=1.448 E(NOE )=42.025 E(PLAN)=16.310 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=9.384 E(kin)=12.768 temperature=6.327 | | Etotal =15.379 grad(E)=1.408 E(BOND)=10.711 E(ANGL)=12.921 | | E(DIHE)=0.000 E(IMPR)=6.891 E(VDW )=5.039 E(ELEC)=4.898 | | E(CDIH)=1.116 E(NOE )=5.555 E(PLAN)=2.182 | ------------------------------------------------------------------------------- --------------- averages for last 27500 steps ----------------------------- | E(kin)+E(total)=916.758 E(kin)=605.305 temperature=299.954 | | Etotal =311.453 grad(E)=66.948 E(BOND)=216.709 E(ANGL)=351.259 | | E(DIHE)=0.000 E(IMPR)=88.124 E(VDW )=-270.818 E(ELEC)=-134.040 | | E(CDIH)=1.675 E(NOE )=42.678 E(PLAN)=15.866 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 27500 steps ----------------------- | E(kin)+E(total)=15.742 E(kin)=13.682 temperature=6.780 | | Etotal =17.950 grad(E)=1.665 E(BOND)=11.170 E(ANGL)=12.350 | | E(DIHE)=0.000 E(IMPR)=6.928 E(VDW )=6.140 E(ELEC)=6.136 | | E(CDIH)=1.268 E(NOE )=6.074 E(PLAN)=2.011 | ------------------------------------------------------------------------------- NBONDS: found 62210 intra-atom interactions %atoms "A -10 -CYT -H2' " and "A -11 -ADE -N7 " only 1.44 A apart NBONDS: found 62285 intra-atom interactions %atoms "A -10 -CYT -H2' " and "A -11 -ADE -N7 " only 1.39 A apart NBONDS: found 62273 intra-atom interactions %atoms "A -10 -CYT -H2' " and "A -11 -ADE -N7 " only 1.43 A apart NBONDS: found 62284 intra-atom interactions --------------- step= 27750 at 13.87500 ps -------------------------------- | E(kin)+E(total)=912.211 E(kin)=626.535 temperature=310.475 | | Etotal =285.675 grad(E)=66.131 E(BOND)=202.024 E(ANGL)=345.777 | | E(DIHE)=0.000 E(IMPR)=95.250 E(VDW )=-271.530 E(ELEC)=-143.345 | | E(CDIH)=1.934 E(NOE )=39.183 E(PLAN)=16.384 | ------------------------------------------------------------------------------- %atoms "A -10 -CYT -H2' " and "A -11 -ADE -N7 " only 1.41 A apart NBONDS: found 62179 intra-atom interactions %atoms "A -10 -CYT -H2' " and "A -11 -ADE -N7 " only 1.39 A apart NBONDS: found 62095 intra-atom interactions %atoms "A -10 -CYT -H2' " and "A -11 -ADE -N7 " only 1.46 A apart NBONDS: found 62020 intra-atom interactions NBONDS: found 61925 intra-atom interactions NBONDS: found 61763 intra-atom interactions NBONDS: found 61687 intra-atom interactions --------------- step= 28000 at 14.00000 ps -------------------------------- | E(kin)+E(total)=935.436 E(kin)=613.060 temperature=303.797 | | Etotal =322.375 grad(E)=66.884 E(BOND)=229.065 E(ANGL)=351.190 | | E(DIHE)=0.000 E(IMPR)=98.309 E(VDW )=-274.856 E(ELEC)=-140.107 | | E(CDIH)=0.457 E(NOE )=40.079 E(PLAN)=18.238 | ------------------------------------------------------------------------------- NBONDS: found 61674 intra-atom interactions NBONDS: found 61799 intra-atom interactions NBONDS: found 61924 intra-atom interactions NBONDS: found 61921 intra-atom interactions NBONDS: found 61915 intra-atom interactions --------------- step= 28250 at 14.12500 ps -------------------------------- | E(kin)+E(total)=906.471 E(kin)=590.639 temperature=292.687 | | Etotal =315.832 grad(E)=68.136 E(BOND)=206.795 E(ANGL)=373.986 | | E(DIHE)=0.000 E(IMPR)=97.431 E(VDW )=-276.218 E(ELEC)=-147.171 | | E(CDIH)=0.896 E(NOE )=44.928 E(PLAN)=15.185 | ------------------------------------------------------------------------------- NBONDS: found 61969 intra-atom interactions %atoms "A -10 -CYT -H2' " and "A -11 -ADE -N7 " only 1.50 A apart NBONDS: found 61954 intra-atom interactions NBONDS: found 61987 intra-atom interactions NBONDS: found 62016 intra-atom interactions NBONDS: found 62050 intra-atom interactions NBONDS: found 62024 intra-atom interactions --------------- step= 28500 at 14.25000 ps -------------------------------- | E(kin)+E(total)=899.720 E(kin)=602.142 temperature=298.387 | | Etotal =297.578 grad(E)=66.586 E(BOND)=208.757 E(ANGL)=363.426 | | E(DIHE)=0.000 E(IMPR)=91.865 E(VDW )=-269.678 E(ELEC)=-147.739 | | E(CDIH)=2.346 E(NOE )=32.673 E(PLAN)=15.927 | ------------------------------------------------------------------------------- NBONDS: found 62001 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -H3' " only 1.47 A apart NBONDS: found 61937 intra-atom interactions NBONDS: found 61879 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -H6 " only 1.48 A apart NBONDS: found 61926 intra-atom interactions NBONDS: found 61933 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -H3' " only 1.45 A apart NBONDS: found 61995 intra-atom interactions --------------- step= 28750 at 14.37500 ps -------------------------------- | E(kin)+E(total)=935.837 E(kin)=613.870 temperature=304.198 | | Etotal =321.967 grad(E)=68.367 E(BOND)=221.392 E(ANGL)=359.224 | | E(DIHE)=0.000 E(IMPR)=89.311 E(VDW )=-274.918 E(ELEC)=-131.409 | | E(CDIH)=0.172 E(NOE )=43.989 E(PLAN)=14.206 | ------------------------------------------------------------------------------- NBONDS: found 62038 intra-atom interactions NBONDS: found 62081 intra-atom interactions NBONDS: found 62177 intra-atom interactions NBONDS: found 62241 intra-atom interactions NBONDS: found 62270 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -H3' " only 1.48 A apart NBONDS: found 62334 intra-atom interactions %atoms "A -10 -CYT -H2' " and "A -11 -ADE -N7 " only 1.49 A apart NBONDS: found 62388 intra-atom interactions --------------- step= 29000 at 14.50000 ps -------------------------------- | E(kin)+E(total)=911.337 E(kin)=615.358 temperature=304.936 | | Etotal =295.978 grad(E)=69.591 E(BOND)=208.729 E(ANGL)=348.582 | | E(DIHE)=0.000 E(IMPR)=95.281 E(VDW )=-279.661 E(ELEC)=-140.135 | | E(CDIH)=2.137 E(NOE )=47.198 E(PLAN)=13.848 | ------------------------------------------------------------------------------- NBONDS: found 62556 intra-atom interactions NBONDS: found 62572 intra-atom interactions NBONDS: found 62610 intra-atom interactions %atoms "A -10 -CYT -H2' " and "A -11 -ADE -N7 " only 1.50 A apart NBONDS: found 62656 intra-atom interactions %atoms "A -8 -CYT -O2 " and "A -14 -ADE -H62 " only 1.49 A apart %atoms "A -10 -CYT -H2' " and "A -11 -ADE -N7 " only 1.47 A apart NBONDS: found 62682 intra-atom interactions NBONDS: found 62673 intra-atom interactions NBONDS: found 62659 intra-atom interactions --------------- step= 29250 at 14.62500 ps -------------------------------- | E(kin)+E(total)=906.257 E(kin)=606.756 temperature=300.673 | | Etotal =299.502 grad(E)=67.903 E(BOND)=217.536 E(ANGL)=354.038 | | E(DIHE)=0.000 E(IMPR)=88.091 E(VDW )=-275.667 E(ELEC)=-141.464 | | E(CDIH)=4.240 E(NOE )=36.393 E(PLAN)=16.335 | ------------------------------------------------------------------------------- NBONDS: found 62639 intra-atom interactions NBONDS: found 62613 intra-atom interactions NBONDS: found 62531 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -H3' " only 1.49 A apart NBONDS: found 62437 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -H3' " only 1.47 A apart NBONDS: found 62267 intra-atom interactions NBONDS: found 62282 intra-atom interactions NBONDS: found 62333 intra-atom interactions --------------- step= 29500 at 14.75000 ps -------------------------------- | E(kin)+E(total)=905.090 E(kin)=602.867 temperature=298.746 | | Etotal =302.223 grad(E)=70.184 E(BOND)=217.070 E(ANGL)=346.231 | | E(DIHE)=0.000 E(IMPR)=92.982 E(VDW )=-274.126 E(ELEC)=-135.711 | | E(CDIH)=1.552 E(NOE )=39.380 E(PLAN)=14.845 | ------------------------------------------------------------------------------- NBONDS: found 62320 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -H3' " only 1.48 A apart NBONDS: found 62419 intra-atom interactions NBONDS: found 62445 intra-atom interactions NBONDS: found 62430 intra-atom interactions NBONDS: found 62368 intra-atom interactions NBONDS: found 62349 intra-atom interactions %atoms "A -8 -CYT -O2 " and "A -14 -ADE -H62 " only 1.45 A apart NBONDS: found 62311 intra-atom interactions %atoms "A -8 -CYT -O2 " and "A -14 -ADE -H62 " only 1.49 A apart NBONDS: found 62305 intra-atom interactions --------------- step= 29750 at 14.87500 ps -------------------------------- | E(kin)+E(total)=908.553 E(kin)=607.033 temperature=300.810 | | Etotal =301.520 grad(E)=68.855 E(BOND)=232.328 E(ANGL)=330.647 | | E(DIHE)=0.000 E(IMPR)=87.732 E(VDW )=-267.001 E(ELEC)=-141.071 | | E(CDIH)=3.572 E(NOE )=40.512 E(PLAN)=14.799 | ------------------------------------------------------------------------------- %atoms "A -8 -CYT -O2 " and "A -14 -ADE -H62 " only 1.48 A apart NBONDS: found 62253 intra-atom interactions %atoms "A -8 -CYT -O2 " and "A -14 -ADE -H62 " only 1.49 A apart NBONDS: found 62231 intra-atom interactions %atoms "A -8 -CYT -O2 " and "A -14 -ADE -H62 " only 1.43 A apart NBONDS: found 62144 intra-atom interactions %atoms "A -8 -CYT -O2 " and "A -14 -ADE -H62 " only 1.48 A apart NBONDS: found 62127 intra-atom interactions NBONDS: found 62074 intra-atom interactions NBONDS: found 62013 intra-atom interactions %atoms "A -10 -CYT -H2' " and "A -11 -ADE -N7 " only 1.49 A apart NBONDS: found 61960 intra-atom interactions --------------- step= 30000 at 15.00000 ps -------------------------------- | E(kin)+E(total)=916.264 E(kin)=594.157 temperature=294.430 | | Etotal =322.107 grad(E)=68.896 E(BOND)=231.140 E(ANGL)=357.543 | | E(DIHE)=0.000 E(IMPR)=94.189 E(VDW )=-272.443 E(ELEC)=-140.179 | | E(CDIH)=0.934 E(NOE )=34.800 E(PLAN)=16.122 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=913.640 E(kin)=605.466 temperature=300.034 | | Etotal =308.174 grad(E)=68.244 E(BOND)=215.964 E(ANGL)=355.090 | | E(DIHE)=0.000 E(IMPR)=91.704 E(VDW )=-272.699 E(ELEC)=-142.022 | | E(CDIH)=1.706 E(NOE )=42.653 E(PLAN)=15.778 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=8.311 E(kin)=12.553 temperature=6.221 | | Etotal =14.584 grad(E)=1.395 E(BOND)=9.610 E(ANGL)=11.763 | | E(DIHE)=0.000 E(IMPR)=6.846 E(VDW )=4.454 E(ELEC)=4.122 | | E(CDIH)=1.233 E(NOE )=5.205 E(PLAN)=1.687 | ------------------------------------------------------------------------------- --------------- averages for last 30000 steps ----------------------------- | E(kin)+E(total)=916.498 E(kin)=605.318 temperature=299.961 | | Etotal =311.180 grad(E)=67.056 E(BOND)=216.647 E(ANGL)=351.579 | | E(DIHE)=0.000 E(IMPR)=88.423 E(VDW )=-270.975 E(ELEC)=-134.705 | | E(CDIH)=1.677 E(NOE )=42.676 E(PLAN)=15.859 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 30000 steps ----------------------- | E(kin)+E(total)=15.286 E(kin)=13.592 temperature=6.735 | | Etotal =17.718 grad(E)=1.683 E(BOND)=11.050 E(ANGL)=12.348 | | E(DIHE)=0.000 E(IMPR)=6.991 E(VDW )=6.040 E(ELEC)=6.387 | | E(CDIH)=1.265 E(NOE )=6.006 E(PLAN)=1.986 | ------------------------------------------------------------------------------- NBONDS: found 61972 intra-atom interactions NBONDS: found 61949 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -H3' " only 1.48 A apart %atoms "A -10 -CYT -H2' " and "A -11 -ADE -N7 " only 1.49 A apart NBONDS: found 61976 intra-atom interactions NBONDS: found 61942 intra-atom interactions NBONDS: found 61996 intra-atom interactions NBONDS: found 61998 intra-atom interactions --------------- step= 30250 at 15.12500 ps -------------------------------- | E(kin)+E(total)=907.987 E(kin)=618.391 temperature=306.439 | | Etotal =289.595 grad(E)=65.222 E(BOND)=221.020 E(ANGL)=336.014 | | E(DIHE)=0.000 E(IMPR)=95.811 E(VDW )=-279.069 E(ELEC)=-146.855 | | E(CDIH)=0.237 E(NOE )=49.084 E(PLAN)=13.353 | ------------------------------------------------------------------------------- NBONDS: found 62038 intra-atom interactions NBONDS: found 62002 intra-atom interactions NBONDS: found 62067 intra-atom interactions NBONDS: found 62202 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -H3' " only 1.46 A apart NBONDS: found 62291 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -H3' " only 1.49 A apart NBONDS: found 62390 intra-atom interactions NBONDS: found 62447 intra-atom interactions --------------- step= 30500 at 15.25000 ps -------------------------------- | E(kin)+E(total)=900.382 E(kin)=601.839 temperature=298.236 | | Etotal =298.543 grad(E)=67.138 E(BOND)=211.755 E(ANGL)=352.346 | | E(DIHE)=0.000 E(IMPR)=89.971 E(VDW )=-278.284 E(ELEC)=-144.293 | | E(CDIH)=0.009 E(NOE )=51.066 E(PLAN)=15.972 | ------------------------------------------------------------------------------- NBONDS: found 62483 intra-atom interactions NBONDS: found 62483 intra-atom interactions NBONDS: found 62482 intra-atom interactions NBONDS: found 62438 intra-atom interactions NBONDS: found 62377 intra-atom interactions NBONDS: found 62414 intra-atom interactions --------------- step= 30750 at 15.37500 ps -------------------------------- | E(kin)+E(total)=915.325 E(kin)=599.336 temperature=296.996 | | Etotal =315.989 grad(E)=69.871 E(BOND)=204.665 E(ANGL)=369.316 | | E(DIHE)=0.000 E(IMPR)=95.667 E(VDW )=-278.445 E(ELEC)=-126.963 | | E(CDIH)=0.912 E(NOE )=36.374 E(PLAN)=14.464 | ------------------------------------------------------------------------------- NBONDS: found 62481 intra-atom interactions NBONDS: found 62478 intra-atom interactions NBONDS: found 62490 intra-atom interactions NBONDS: found 62478 intra-atom interactions NBONDS: found 62436 intra-atom interactions NBONDS: found 62438 intra-atom interactions NBONDS: found 62451 intra-atom interactions NBONDS: found 62448 intra-atom interactions --------------- step= 31000 at 15.50000 ps -------------------------------- | E(kin)+E(total)=914.816 E(kin)=597.571 temperature=296.122 | | Etotal =317.244 grad(E)=66.155 E(BOND)=224.072 E(ANGL)=354.569 | | E(DIHE)=0.000 E(IMPR)=87.638 E(VDW )=-270.690 E(ELEC)=-141.102 | | E(CDIH)=2.172 E(NOE )=43.236 E(PLAN)=17.348 | ------------------------------------------------------------------------------- NBONDS: found 62423 intra-atom interactions NBONDS: found 62374 intra-atom interactions NBONDS: found 62368 intra-atom interactions NBONDS: found 62325 intra-atom interactions NBONDS: found 62315 intra-atom interactions NBONDS: found 62312 intra-atom interactions %atoms "A -10 -CYT -H2' " and "A -11 -ADE -N7 " only 1.49 A apart NBONDS: found 62322 intra-atom interactions %atoms "A -10 -CYT -H2' " and "A -11 -ADE -N7 " only 1.47 A apart NBONDS: found 62331 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -H3' " only 1.49 A apart %atoms "A -10 -CYT -H2' " and "A -11 -ADE -N7 " only 1.46 A apart %atoms "A -11 -ADE -HO2'" and "A -12 -URI -H5' " only 1.49 A apart NBONDS: found 62336 intra-atom interactions --------------- step= 31250 at 15.62500 ps -------------------------------- | E(kin)+E(total)=907.930 E(kin)=609.705 temperature=302.134 | | Etotal =298.225 grad(E)=67.983 E(BOND)=197.077 E(ANGL)=346.638 | | E(DIHE)=0.000 E(IMPR)=98.622 E(VDW )=-262.334 E(ELEC)=-140.070 | | E(CDIH)=0.394 E(NOE )=39.757 E(PLAN)=18.142 | ------------------------------------------------------------------------------- %atoms "A -10 -CYT -H2' " and "A -11 -ADE -N7 " only 1.47 A apart NBONDS: found 62403 intra-atom interactions %atoms "A -10 -CYT -H2' " and "A -11 -ADE -N7 " only 1.42 A apart NBONDS: found 62358 intra-atom interactions %atoms "A -10 -CYT -H2' " and "A -11 -ADE -N7 " only 1.46 A apart NBONDS: found 62321 intra-atom interactions NBONDS: found 62282 intra-atom interactions NBONDS: found 62265 intra-atom interactions NBONDS: found 62191 intra-atom interactions NBONDS: found 62172 intra-atom interactions --------------- step= 31500 at 15.75000 ps -------------------------------- | E(kin)+E(total)=907.779 E(kin)=597.654 temperature=296.163 | | Etotal =310.125 grad(E)=68.613 E(BOND)=208.692 E(ANGL)=355.975 | | E(DIHE)=0.000 E(IMPR)=96.699 E(VDW )=-273.325 E(ELEC)=-130.550 | | E(CDIH)=1.334 E(NOE )=40.785 E(PLAN)=10.516 | ------------------------------------------------------------------------------- NBONDS: found 62070 intra-atom interactions NBONDS: found 62083 intra-atom interactions NBONDS: found 62103 intra-atom interactions NBONDS: found 62059 intra-atom interactions NBONDS: found 62073 intra-atom interactions NBONDS: found 62065 intra-atom interactions NBONDS: found 62058 intra-atom interactions --------------- step= 31750 at 15.87500 ps -------------------------------- | E(kin)+E(total)=914.010 E(kin)=613.888 temperature=304.207 | | Etotal =300.122 grad(E)=67.167 E(BOND)=230.121 E(ANGL)=332.570 | | E(DIHE)=0.000 E(IMPR)=92.345 E(VDW )=-266.958 E(ELEC)=-145.946 | | E(CDIH)=1.003 E(NOE )=41.404 E(PLAN)=15.583 | ------------------------------------------------------------------------------- NBONDS: found 62069 intra-atom interactions NBONDS: found 61982 intra-atom interactions %atoms "A -10 -CYT -H2' " and "A -11 -ADE -N7 " only 1.47 A apart NBONDS: found 61943 intra-atom interactions %atoms "A -10 -CYT -H2' " and "A -11 -ADE -N7 " only 1.50 A apart NBONDS: found 61894 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -H3' " only 1.50 A apart NBONDS: found 61858 intra-atom interactions NBONDS: found 61971 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -H3' " only 1.46 A apart NBONDS: found 61953 intra-atom interactions --------------- step= 32000 at 16.00000 ps -------------------------------- | E(kin)+E(total)=918.323 E(kin)=605.093 temperature=299.849 | | Etotal =313.230 grad(E)=69.346 E(BOND)=222.229 E(ANGL)=353.945 | | E(DIHE)=0.000 E(IMPR)=93.009 E(VDW )=-272.802 E(ELEC)=-143.688 | | E(CDIH)=1.234 E(NOE )=45.634 E(PLAN)=13.670 | ------------------------------------------------------------------------------- NBONDS: found 62023 intra-atom interactions NBONDS: found 62063 intra-atom interactions NBONDS: found 62120 intra-atom interactions NBONDS: found 62077 intra-atom interactions NBONDS: found 62095 intra-atom interactions NBONDS: found 62022 intra-atom interactions NBONDS: found 61932 intra-atom interactions NBONDS: found 61846 intra-atom interactions --------------- step= 32250 at 16.12500 ps -------------------------------- | E(kin)+E(total)=918.496 E(kin)=582.178 temperature=288.494 | | Etotal =336.318 grad(E)=69.487 E(BOND)=228.042 E(ANGL)=364.791 | | E(DIHE)=0.000 E(IMPR)=86.907 E(VDW )=-275.825 E(ELEC)=-139.134 | | E(CDIH)=0.412 E(NOE )=56.412 E(PLAN)=14.712 | ------------------------------------------------------------------------------- NBONDS: found 61772 intra-atom interactions NBONDS: found 61745 intra-atom interactions NBONDS: found 61760 intra-atom interactions NBONDS: found 61782 intra-atom interactions NBONDS: found 61746 intra-atom interactions NBONDS: found 61748 intra-atom interactions NBONDS: found 61760 intra-atom interactions --------------- step= 32500 at 16.25000 ps -------------------------------- | E(kin)+E(total)=928.453 E(kin)=621.070 temperature=307.766 | | Etotal =307.383 grad(E)=69.558 E(BOND)=217.375 E(ANGL)=345.305 | | E(DIHE)=0.000 E(IMPR)=98.033 E(VDW )=-281.886 E(ELEC)=-136.810 | | E(CDIH)=0.580 E(NOE )=48.087 E(PLAN)=16.701 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=913.810 E(kin)=605.432 temperature=300.017 | | Etotal =308.378 grad(E)=67.971 E(BOND)=219.180 E(ANGL)=349.855 | | E(DIHE)=0.000 E(IMPR)=92.259 E(VDW )=-274.014 E(ELEC)=-139.185 | | E(CDIH)=1.548 E(NOE )=43.095 E(PLAN)=15.640 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=8.638 E(kin)=12.327 temperature=6.108 | | Etotal =14.628 grad(E)=1.398 E(BOND)=10.036 E(ANGL)=10.840 | | E(DIHE)=0.000 E(IMPR)=7.046 E(VDW )=5.129 E(ELEC)=6.070 | | E(CDIH)=1.081 E(NOE )=4.994 E(PLAN)=2.098 | ------------------------------------------------------------------------------- --------------- averages for last 32500 steps ----------------------------- | E(kin)+E(total)=916.292 E(kin)=605.327 temperature=299.965 | | Etotal =310.964 grad(E)=67.126 E(BOND)=216.842 E(ANGL)=351.446 | | E(DIHE)=0.000 E(IMPR)=88.718 E(VDW )=-271.209 E(ELEC)=-135.050 | | E(CDIH)=1.667 E(NOE )=42.709 E(PLAN)=15.842 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 32500 steps ----------------------- | E(kin)+E(total)=14.898 E(kin)=13.499 temperature=6.689 | | Etotal =17.515 grad(E)=1.681 E(BOND)=10.996 E(ANGL)=12.247 | | E(DIHE)=0.000 E(IMPR)=7.070 E(VDW )=6.030 E(ELEC)=6.474 | | E(CDIH)=1.252 E(NOE )=5.936 E(PLAN)=1.996 | ------------------------------------------------------------------------------- NBONDS: found 61775 intra-atom interactions NBONDS: found 61792 intra-atom interactions NBONDS: found 61788 intra-atom interactions NBONDS: found 61839 intra-atom interactions NBONDS: found 61843 intra-atom interactions NBONDS: found 61832 intra-atom interactions NBONDS: found 61760 intra-atom interactions NBONDS: found 61718 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -H3' " only 1.47 A apart NBONDS: found 61693 intra-atom interactions --------------- step= 32750 at 16.37500 ps -------------------------------- | E(kin)+E(total)=913.339 E(kin)=597.617 temperature=296.144 | | Etotal =315.722 grad(E)=67.126 E(BOND)=221.229 E(ANGL)=364.763 | | E(DIHE)=0.000 E(IMPR)=93.008 E(VDW )=-278.707 E(ELEC)=-139.145 | | E(CDIH)=0.957 E(NOE )=35.921 E(PLAN)=17.695 | ------------------------------------------------------------------------------- NBONDS: found 61625 intra-atom interactions NBONDS: found 61560 intra-atom interactions NBONDS: found 61393 intra-atom interactions NBONDS: found 61328 intra-atom interactions NBONDS: found 61271 intra-atom interactions --------------- step= 33000 at 16.50000 ps -------------------------------- | E(kin)+E(total)=910.047 E(kin)=600.565 temperature=297.605 | | Etotal =309.481 grad(E)=67.873 E(BOND)=224.243 E(ANGL)=340.828 | | E(DIHE)=0.000 E(IMPR)=83.125 E(VDW )=-265.145 E(ELEC)=-133.472 | | E(CDIH)=2.308 E(NOE )=42.476 E(PLAN)=15.118 | ------------------------------------------------------------------------------- NBONDS: found 61295 intra-atom interactions NBONDS: found 61365 intra-atom interactions NBONDS: found 61421 intra-atom interactions NBONDS: found 61513 intra-atom interactions --------------- step= 33250 at 16.62500 ps -------------------------------- | E(kin)+E(total)=929.339 E(kin)=597.918 temperature=296.294 | | Etotal =331.420 grad(E)=68.909 E(BOND)=226.300 E(ANGL)=373.978 | | E(DIHE)=0.000 E(IMPR)=96.196 E(VDW )=-276.560 E(ELEC)=-140.844 | | E(CDIH)=2.381 E(NOE )=34.599 E(PLAN)=15.370 | ------------------------------------------------------------------------------- NBONDS: found 61614 intra-atom interactions NBONDS: found 61611 intra-atom interactions NBONDS: found 61605 intra-atom interactions %atoms "A -10 -CYT -O2 " and "A -11 -ADE -H61 " only 1.46 A apart NBONDS: found 61623 intra-atom interactions %atoms "A -10 -CYT -O2 " and "A -11 -ADE -H61 " only 1.39 A apart NBONDS: found 61633 intra-atom interactions %atoms "A -10 -CYT -O2 " and "A -11 -ADE -H61 " only 1.40 A apart NBONDS: found 61705 intra-atom interactions --------------- step= 33500 at 16.75000 ps -------------------------------- | E(kin)+E(total)=912.397 E(kin)=593.805 temperature=294.256 | | Etotal =318.592 grad(E)=68.718 E(BOND)=221.589 E(ANGL)=347.472 | | E(DIHE)=0.000 E(IMPR)=99.658 E(VDW )=-260.776 E(ELEC)=-146.330 | | E(CDIH)=0.615 E(NOE )=41.640 E(PLAN)=14.724 | ------------------------------------------------------------------------------- %atoms "A -10 -CYT -O2 " and "A -11 -ADE -H61 " only 1.46 A apart NBONDS: found 61737 intra-atom interactions %atoms "A -10 -CYT -O2 " and "A -11 -ADE -H61 " only 1.46 A apart NBONDS: found 61800 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -H3' " only 1.47 A apart NBONDS: found 61863 intra-atom interactions NBONDS: found 61902 intra-atom interactions NBONDS: found 61972 intra-atom interactions NBONDS: found 62029 intra-atom interactions NBONDS: found 62065 intra-atom interactions --------------- step= 33750 at 16.87500 ps -------------------------------- | E(kin)+E(total)=912.622 E(kin)=598.810 temperature=296.736 | | Etotal =313.812 grad(E)=68.243 E(BOND)=225.432 E(ANGL)=364.929 | | E(DIHE)=0.000 E(IMPR)=86.428 E(VDW )=-273.145 E(ELEC)=-143.030 | | E(CDIH)=0.579 E(NOE )=37.624 E(PLAN)=14.996 | ------------------------------------------------------------------------------- NBONDS: found 62159 intra-atom interactions NBONDS: found 62226 intra-atom interactions NBONDS: found 62172 intra-atom interactions NBONDS: found 62086 intra-atom interactions NBONDS: found 62074 intra-atom interactions --------------- step= 34000 at 17.00000 ps -------------------------------- | E(kin)+E(total)=918.190 E(kin)=592.944 temperature=293.829 | | Etotal =325.246 grad(E)=71.091 E(BOND)=234.302 E(ANGL)=346.387 | | E(DIHE)=0.000 E(IMPR)=95.874 E(VDW )=-271.026 E(ELEC)=-136.053 | | E(CDIH)=2.555 E(NOE )=40.991 E(PLAN)=12.216 | ------------------------------------------------------------------------------- NBONDS: found 62132 intra-atom interactions NBONDS: found 62121 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -H3' " only 1.50 A apart NBONDS: found 62267 intra-atom interactions NBONDS: found 62211 intra-atom interactions NBONDS: found 62242 intra-atom interactions --------------- step= 34250 at 17.12500 ps -------------------------------- | E(kin)+E(total)=918.891 E(kin)=618.265 temperature=306.376 | | Etotal =300.626 grad(E)=69.222 E(BOND)=228.991 E(ANGL)=341.337 | | E(DIHE)=0.000 E(IMPR)=93.586 E(VDW )=-273.065 E(ELEC)=-137.315 | | E(CDIH)=0.846 E(NOE )=31.885 E(PLAN)=14.361 | ------------------------------------------------------------------------------- NBONDS: found 62223 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -H3' " only 1.46 A apart NBONDS: found 62276 intra-atom interactions NBONDS: found 62282 intra-atom interactions NBONDS: found 62285 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -H3' " only 1.48 A apart NBONDS: found 62280 intra-atom interactions NBONDS: found 62331 intra-atom interactions NBONDS: found 62323 intra-atom interactions NBONDS: found 62310 intra-atom interactions --------------- step= 34500 at 17.25000 ps -------------------------------- | E(kin)+E(total)=915.368 E(kin)=612.977 temperature=303.756 | | Etotal =302.391 grad(E)=67.541 E(BOND)=210.362 E(ANGL)=349.634 | | E(DIHE)=0.000 E(IMPR)=97.475 E(VDW )=-268.858 E(ELEC)=-136.712 | | E(CDIH)=2.678 E(NOE )=32.809 E(PLAN)=15.003 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -HO2'" and "A -10 -CYT -H3' " only 1.50 A apart NBONDS: found 62337 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -H3' " only 1.47 A apart NBONDS: found 62274 intra-atom interactions NBONDS: found 62227 intra-atom interactions NBONDS: found 62183 intra-atom interactions NBONDS: found 62212 intra-atom interactions NBONDS: found 62195 intra-atom interactions --------------- step= 34750 at 17.37500 ps -------------------------------- | E(kin)+E(total)=915.063 E(kin)=613.907 temperature=304.217 | | Etotal =301.156 grad(E)=67.838 E(BOND)=231.172 E(ANGL)=339.174 | | E(DIHE)=0.000 E(IMPR)=84.705 E(VDW )=-274.334 E(ELEC)=-138.830 | | E(CDIH)=0.549 E(NOE )=40.995 E(PLAN)=17.725 | ------------------------------------------------------------------------------- NBONDS: found 62217 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -H3' " only 1.49 A apart NBONDS: found 62195 intra-atom interactions NBONDS: found 62140 intra-atom interactions %atoms "A -10 -CYT -H2' " and "A -11 -ADE -N7 " only 1.45 A apart NBONDS: found 62120 intra-atom interactions %atoms "A -10 -CYT -H2' " and "A -11 -ADE -N7 " only 1.47 A apart NBONDS: found 62206 intra-atom interactions %atoms "A -10 -CYT -H2' " and "A -11 -ADE -N7 " only 1.47 A apart NBONDS: found 62239 intra-atom interactions --------------- step= 35000 at 17.50000 ps -------------------------------- | E(kin)+E(total)=904.908 E(kin)=627.286 temperature=310.847 | | Etotal =277.622 grad(E)=66.316 E(BOND)=198.219 E(ANGL)=343.545 | | E(DIHE)=0.000 E(IMPR)=88.530 E(VDW )=-271.850 E(ELEC)=-148.079 | | E(CDIH)=1.072 E(NOE )=46.028 E(PLAN)=20.156 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=915.380 E(kin)=605.572 temperature=300.087 | | Etotal =309.807 grad(E)=68.201 E(BOND)=218.955 E(ANGL)=354.909 | | E(DIHE)=0.000 E(IMPR)=89.847 E(VDW )=-273.688 E(ELEC)=-138.716 | | E(CDIH)=1.494 E(NOE )=41.160 E(PLAN)=15.846 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=6.448 E(kin)=12.028 temperature=5.960 | | Etotal =13.176 grad(E)=1.338 E(BOND)=9.952 E(ANGL)=11.397 | | E(DIHE)=0.000 E(IMPR)=6.186 E(VDW )=5.656 E(ELEC)=4.127 | | E(CDIH)=1.076 E(NOE )=5.215 E(PLAN)=1.934 | ------------------------------------------------------------------------------- --------------- averages for last 35000 steps ----------------------------- | E(kin)+E(total)=916.227 E(kin)=605.345 temperature=299.974 | | Etotal =310.882 grad(E)=67.203 E(BOND)=216.993 E(ANGL)=351.693 | | E(DIHE)=0.000 E(IMPR)=88.798 E(VDW )=-271.386 E(ELEC)=-135.312 | | E(CDIH)=1.655 E(NOE )=42.598 E(PLAN)=15.842 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 35000 steps ----------------------- | E(kin)+E(total)=14.461 E(kin)=13.399 temperature=6.640 | | Etotal =17.244 grad(E)=1.681 E(BOND)=10.938 E(ANGL)=12.221 | | E(DIHE)=0.000 E(IMPR)=7.017 E(VDW )=6.038 E(ELEC)=6.405 | | E(CDIH)=1.241 E(NOE )=5.901 E(PLAN)=1.992 | ------------------------------------------------------------------------------- %atoms "A -10 -CYT -H2' " and "A -11 -ADE -N7 " only 1.42 A apart NBONDS: found 62341 intra-atom interactions %atoms "A -10 -CYT -H2' " and "A -11 -ADE -N7 " only 1.50 A apart NBONDS: found 62366 intra-atom interactions NBONDS: found 62352 intra-atom interactions NBONDS: found 62353 intra-atom interactions NBONDS: found 62338 intra-atom interactions NBONDS: found 62290 intra-atom interactions NBONDS: found 62382 intra-atom interactions --------------- step= 35250 at 17.62500 ps -------------------------------- | E(kin)+E(total)=901.872 E(kin)=612.451 temperature=303.495 | | Etotal =289.421 grad(E)=67.060 E(BOND)=216.808 E(ANGL)=337.305 | | E(DIHE)=0.000 E(IMPR)=93.434 E(VDW )=-279.893 E(ELEC)=-135.169 | | E(CDIH)=1.145 E(NOE )=42.602 E(PLAN)=13.190 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -HO2'" and "A -10 -CYT -H3' " only 1.47 A apart NBONDS: found 62379 intra-atom interactions NBONDS: found 62432 intra-atom interactions NBONDS: found 62500 intra-atom interactions NBONDS: found 62658 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -H3' " only 1.45 A apart NBONDS: found 62727 intra-atom interactions NBONDS: found 62818 intra-atom interactions --------------- step= 35500 at 17.75000 ps -------------------------------- | E(kin)+E(total)=907.432 E(kin)=586.940 temperature=290.854 | | Etotal =320.492 grad(E)=70.691 E(BOND)=221.554 E(ANGL)=358.892 | | E(DIHE)=0.000 E(IMPR)=86.638 E(VDW )=-268.660 E(ELEC)=-138.156 | | E(CDIH)=0.480 E(NOE )=45.965 E(PLAN)=13.779 | ------------------------------------------------------------------------------- NBONDS: found 62799 intra-atom interactions NBONDS: found 62757 intra-atom interactions NBONDS: found 62640 intra-atom interactions NBONDS: found 62570 intra-atom interactions NBONDS: found 62595 intra-atom interactions NBONDS: found 62660 intra-atom interactions NBONDS: found 62628 intra-atom interactions --------------- step= 35750 at 17.87500 ps -------------------------------- | E(kin)+E(total)=917.198 E(kin)=607.103 temperature=300.845 | | Etotal =310.095 grad(E)=67.735 E(BOND)=217.008 E(ANGL)=353.414 | | E(DIHE)=0.000 E(IMPR)=87.178 E(VDW )=-268.704 E(ELEC)=-137.292 | | E(CDIH)=0.000 E(NOE )=44.819 E(PLAN)=13.671 | ------------------------------------------------------------------------------- NBONDS: found 62664 intra-atom interactions NBONDS: found 62613 intra-atom interactions NBONDS: found 62527 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -H3' " only 1.47 A apart NBONDS: found 62393 intra-atom interactions NBONDS: found 62293 intra-atom interactions NBONDS: found 62207 intra-atom interactions --------------- step= 36000 at 18.00000 ps -------------------------------- | E(kin)+E(total)=896.341 E(kin)=601.003 temperature=297.822 | | Etotal =295.339 grad(E)=68.062 E(BOND)=213.946 E(ANGL)=352.243 | | E(DIHE)=0.000 E(IMPR)=88.384 E(VDW )=-273.380 E(ELEC)=-135.631 | | E(CDIH)=0.463 E(NOE )=33.951 E(PLAN)=15.362 | ------------------------------------------------------------------------------- NBONDS: found 62134 intra-atom interactions NBONDS: found 62092 intra-atom interactions NBONDS: found 62067 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -H3' " only 1.45 A apart NBONDS: found 61995 intra-atom interactions NBONDS: found 61986 intra-atom interactions NBONDS: found 61990 intra-atom interactions NBONDS: found 61970 intra-atom interactions --------------- step= 36250 at 18.12500 ps -------------------------------- | E(kin)+E(total)=926.841 E(kin)=607.170 temperature=300.878 | | Etotal =319.671 grad(E)=68.715 E(BOND)=214.807 E(ANGL)=358.428 | | E(DIHE)=0.000 E(IMPR)=103.133 E(VDW )=-277.477 E(ELEC)=-137.435 | | E(CDIH)=0.610 E(NOE )=43.404 E(PLAN)=14.201 | ------------------------------------------------------------------------------- NBONDS: found 62031 intra-atom interactions NBONDS: found 62083 intra-atom interactions NBONDS: found 62042 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -H3' " only 1.48 A apart NBONDS: found 62025 intra-atom interactions NBONDS: found 61890 intra-atom interactions NBONDS: found 61843 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H5''" only 1.50 A apart NBONDS: found 61883 intra-atom interactions --------------- step= 36500 at 18.25000 ps -------------------------------- | E(kin)+E(total)=896.367 E(kin)=607.814 temperature=301.197 | | Etotal =288.553 grad(E)=66.867 E(BOND)=226.146 E(ANGL)=335.017 | | E(DIHE)=0.000 E(IMPR)=84.049 E(VDW )=-268.843 E(ELEC)=-142.465 | | E(CDIH)=0.881 E(NOE )=36.262 E(PLAN)=17.507 | ------------------------------------------------------------------------------- NBONDS: found 62008 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -H3' " only 1.49 A apart NBONDS: found 62009 intra-atom interactions NBONDS: found 62028 intra-atom interactions NBONDS: found 62053 intra-atom interactions NBONDS: found 62083 intra-atom interactions NBONDS: found 62073 intra-atom interactions NBONDS: found 62029 intra-atom interactions --------------- step= 36750 at 18.37500 ps -------------------------------- | E(kin)+E(total)=917.772 E(kin)=611.203 temperature=302.877 | | Etotal =306.569 grad(E)=69.375 E(BOND)=231.665 E(ANGL)=340.965 | | E(DIHE)=0.000 E(IMPR)=84.960 E(VDW )=-275.987 E(ELEC)=-145.692 | | E(CDIH)=0.181 E(NOE )=54.030 E(PLAN)=16.448 | ------------------------------------------------------------------------------- NBONDS: found 62006 intra-atom interactions NBONDS: found 62001 intra-atom interactions NBONDS: found 61993 intra-atom interactions NBONDS: found 62033 intra-atom interactions NBONDS: found 62065 intra-atom interactions NBONDS: found 62123 intra-atom interactions NBONDS: found 62140 intra-atom interactions NBONDS: found 62152 intra-atom interactions --------------- step= 37000 at 18.50000 ps -------------------------------- | E(kin)+E(total)=918.017 E(kin)=588.594 temperature=291.673 | | Etotal =329.423 grad(E)=66.993 E(BOND)=224.495 E(ANGL)=359.756 | | E(DIHE)=0.000 E(IMPR)=91.467 E(VDW )=-266.984 E(ELEC)=-140.881 | | E(CDIH)=2.879 E(NOE )=41.974 E(PLAN)=16.718 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -HO2'" and "A -10 -CYT -H3' " only 1.48 A apart NBONDS: found 62137 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -H3' " only 1.45 A apart NBONDS: found 62127 intra-atom interactions NBONDS: found 62156 intra-atom interactions NBONDS: found 62162 intra-atom interactions NBONDS: found 62192 intra-atom interactions NBONDS: found 62145 intra-atom interactions NBONDS: found 62103 intra-atom interactions NBONDS: found 62084 intra-atom interactions --------------- step= 37250 at 18.62500 ps -------------------------------- | E(kin)+E(total)=920.477 E(kin)=600.147 temperature=297.398 | | Etotal =320.329 grad(E)=67.546 E(BOND)=225.189 E(ANGL)=340.020 | | E(DIHE)=0.000 E(IMPR)=96.556 E(VDW )=-276.111 E(ELEC)=-135.773 | | E(CDIH)=2.447 E(NOE )=52.035 E(PLAN)=15.966 | ------------------------------------------------------------------------------- NBONDS: found 61992 intra-atom interactions NBONDS: found 61921 intra-atom interactions NBONDS: found 61915 intra-atom interactions NBONDS: found 61813 intra-atom interactions NBONDS: found 61807 intra-atom interactions NBONDS: found 61778 intra-atom interactions NBONDS: found 61785 intra-atom interactions NBONDS: found 61740 intra-atom interactions --------------- step= 37500 at 18.75000 ps -------------------------------- | E(kin)+E(total)=911.036 E(kin)=621.918 temperature=308.187 | | Etotal =289.117 grad(E)=66.900 E(BOND)=219.741 E(ANGL)=331.335 | | E(DIHE)=0.000 E(IMPR)=93.185 E(VDW )=-267.921 E(ELEC)=-148.779 | | E(CDIH)=2.850 E(NOE )=42.957 E(PLAN)=15.751 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=913.669 E(kin)=605.449 temperature=300.025 | | Etotal =308.220 grad(E)=67.707 E(BOND)=218.870 E(ANGL)=352.584 | | E(DIHE)=0.000 E(IMPR)=88.926 E(VDW )=-272.502 E(ELEC)=-140.092 | | E(CDIH)=1.623 E(NOE )=43.360 E(PLAN)=15.450 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=9.361 E(kin)=12.279 temperature=6.085 | | Etotal =14.991 grad(E)=1.363 E(BOND)=9.860 E(ANGL)=12.325 | | E(DIHE)=0.000 E(IMPR)=6.155 E(VDW )=5.082 E(ELEC)=4.415 | | E(CDIH)=1.178 E(NOE )=5.882 E(PLAN)=1.678 | ------------------------------------------------------------------------------- --------------- averages for last 37500 steps ----------------------------- | E(kin)+E(total)=916.056 E(kin)=605.352 temperature=299.977 | | Etotal =310.704 grad(E)=67.237 E(BOND)=217.118 E(ANGL)=351.753 | | E(DIHE)=0.000 E(IMPR)=88.807 E(VDW )=-271.460 E(ELEC)=-135.631 | | E(CDIH)=1.653 E(NOE )=42.649 E(PLAN)=15.816 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 37500 steps ----------------------- | E(kin)+E(total)=14.192 E(kin)=13.327 temperature=6.604 | | Etotal =17.116 grad(E)=1.667 E(BOND)=10.880 E(ANGL)=12.230 | | E(DIHE)=0.000 E(IMPR)=6.962 E(VDW )=5.985 E(ELEC)=6.404 | | E(CDIH)=1.237 E(NOE )=5.902 E(PLAN)=1.975 | ------------------------------------------------------------------------------- NBONDS: found 61691 intra-atom interactions NBONDS: found 61696 intra-atom interactions NBONDS: found 61638 intra-atom interactions NBONDS: found 61537 intra-atom interactions NBONDS: found 61545 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -H3' " only 1.49 A apart NBONDS: found 61596 intra-atom interactions NBONDS: found 61678 intra-atom interactions --------------- step= 37750 at 18.87500 ps -------------------------------- | E(kin)+E(total)=930.414 E(kin)=605.716 temperature=300.158 | | Etotal =324.698 grad(E)=69.458 E(BOND)=228.567 E(ANGL)=349.970 | | E(DIHE)=0.000 E(IMPR)=87.748 E(VDW )=-266.407 E(ELEC)=-132.659 | | E(CDIH)=2.858 E(NOE )=41.361 E(PLAN)=13.260 | ------------------------------------------------------------------------------- NBONDS: found 61729 intra-atom interactions NBONDS: found 61828 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -H3' " only 1.49 A apart NBONDS: found 61977 intra-atom interactions NBONDS: found 62001 intra-atom interactions NBONDS: found 62027 intra-atom interactions NBONDS: found 62009 intra-atom interactions NBONDS: found 61974 intra-atom interactions --------------- step= 38000 at 19.00000 ps -------------------------------- | E(kin)+E(total)=914.054 E(kin)=602.719 temperature=298.673 | | Etotal =311.335 grad(E)=68.378 E(BOND)=204.526 E(ANGL)=363.040 | | E(DIHE)=0.000 E(IMPR)=89.961 E(VDW )=-269.776 E(ELEC)=-139.379 | | E(CDIH)=1.043 E(NOE )=45.956 E(PLAN)=15.965 | ------------------------------------------------------------------------------- NBONDS: found 61899 intra-atom interactions NBONDS: found 61879 intra-atom interactions %atoms "A -10 -CYT -H2' " and "A -11 -ADE -N7 " only 1.47 A apart NBONDS: found 61899 intra-atom interactions NBONDS: found 61847 intra-atom interactions NBONDS: found 61795 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H5''" only 1.50 A apart NBONDS: found 61842 intra-atom interactions --------------- step= 38250 at 19.12500 ps -------------------------------- | E(kin)+E(total)=917.235 E(kin)=609.984 temperature=302.273 | | Etotal =307.251 grad(E)=68.877 E(BOND)=211.171 E(ANGL)=361.377 | | E(DIHE)=0.000 E(IMPR)=95.908 E(VDW )=-269.694 E(ELEC)=-143.800 | | E(CDIH)=0.495 E(NOE )=34.128 E(PLAN)=17.665 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -HO2'" and "A -10 -CYT -H3' " only 1.44 A apart NBONDS: found 61869 intra-atom interactions NBONDS: found 61998 intra-atom interactions NBONDS: found 62075 intra-atom interactions NBONDS: found 62104 intra-atom interactions NBONDS: found 62079 intra-atom interactions NBONDS: found 62128 intra-atom interactions NBONDS: found 62136 intra-atom interactions --------------- step= 38500 at 19.25000 ps -------------------------------- | E(kin)+E(total)=918.885 E(kin)=602.998 temperature=298.811 | | Etotal =315.887 grad(E)=66.948 E(BOND)=212.091 E(ANGL)=360.712 | | E(DIHE)=0.000 E(IMPR)=91.453 E(VDW )=-265.367 E(ELEC)=-142.928 | | E(CDIH)=0.916 E(NOE )=42.903 E(PLAN)=16.108 | ------------------------------------------------------------------------------- NBONDS: found 62175 intra-atom interactions %atoms "A -10 -CYT -O2 " and "A -11 -ADE -H61 " only 1.45 A apart NBONDS: found 62096 intra-atom interactions %atoms "A -10 -CYT -O2 " and "A -11 -ADE -H61 " only 1.44 A apart NBONDS: found 62006 intra-atom interactions %atoms "A -10 -CYT -O2 " and "A -11 -ADE -H61 " only 1.48 A apart NBONDS: found 61890 intra-atom interactions --------------- step= 38750 at 19.37500 ps -------------------------------- | E(kin)+E(total)=914.394 E(kin)=600.717 temperature=297.681 | | Etotal =313.676 grad(E)=69.021 E(BOND)=226.305 E(ANGL)=352.420 | | E(DIHE)=0.000 E(IMPR)=89.711 E(VDW )=-272.026 E(ELEC)=-140.018 | | E(CDIH)=4.006 E(NOE )=38.088 E(PLAN)=15.191 | ------------------------------------------------------------------------------- NBONDS: found 61792 intra-atom interactions NBONDS: found 61701 intra-atom interactions NBONDS: found 61709 intra-atom interactions NBONDS: found 61686 intra-atom interactions NBONDS: found 61669 intra-atom interactions NBONDS: found 61664 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -H3' " only 1.48 A apart NBONDS: found 61710 intra-atom interactions --------------- step= 39000 at 19.50000 ps -------------------------------- | E(kin)+E(total)=910.574 E(kin)=610.886 temperature=302.720 | | Etotal =299.687 grad(E)=66.987 E(BOND)=211.959 E(ANGL)=347.738 | | E(DIHE)=0.000 E(IMPR)=100.534 E(VDW )=-277.393 E(ELEC)=-138.496 | | E(CDIH)=2.002 E(NOE )=37.903 E(PLAN)=15.439 | ------------------------------------------------------------------------------- NBONDS: found 61697 intra-atom interactions NBONDS: found 61664 intra-atom interactions NBONDS: found 61710 intra-atom interactions NBONDS: found 61685 intra-atom interactions NBONDS: found 61627 intra-atom interactions NBONDS: found 61624 intra-atom interactions NBONDS: found 61593 intra-atom interactions %atoms "A -10 -CYT -H2' " and "A -11 -ADE -N7 " only 1.49 A apart NBONDS: found 61509 intra-atom interactions --------------- step= 39250 at 19.62500 ps -------------------------------- | E(kin)+E(total)=895.987 E(kin)=584.532 temperature=289.660 | | Etotal =311.455 grad(E)=70.135 E(BOND)=213.749 E(ANGL)=366.456 | | E(DIHE)=0.000 E(IMPR)=89.022 E(VDW )=-275.474 E(ELEC)=-139.799 | | E(CDIH)=1.236 E(NOE )=39.563 E(PLAN)=16.702 | ------------------------------------------------------------------------------- NBONDS: found 61455 intra-atom interactions %atoms "A -10 -CYT -H2' " and "A -11 -ADE -N7 " only 1.48 A apart NBONDS: found 61423 intra-atom interactions NBONDS: found 61378 intra-atom interactions NBONDS: found 61400 intra-atom interactions NBONDS: found 61426 intra-atom interactions NBONDS: found 61491 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -H3' " only 1.43 A apart NBONDS: found 61523 intra-atom interactions NBONDS: found 61540 intra-atom interactions --------------- step= 39500 at 19.75000 ps -------------------------------- | E(kin)+E(total)=911.175 E(kin)=594.527 temperature=294.613 | | Etotal =316.648 grad(E)=70.039 E(BOND)=246.603 E(ANGL)=341.774 | | E(DIHE)=0.000 E(IMPR)=83.325 E(VDW )=-270.233 E(ELEC)=-140.275 | | E(CDIH)=0.459 E(NOE )=38.834 E(PLAN)=16.163 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -HO2'" and "A -10 -CYT -H3' " only 1.47 A apart NBONDS: found 61595 intra-atom interactions NBONDS: found 61682 intra-atom interactions NBONDS: found 61750 intra-atom interactions NBONDS: found 61786 intra-atom interactions NBONDS: found 61845 intra-atom interactions NBONDS: found 61911 intra-atom interactions NBONDS: found 62097 intra-atom interactions --------------- step= 39750 at 19.87500 ps -------------------------------- | E(kin)+E(total)=919.859 E(kin)=605.529 temperature=300.065 | | Etotal =314.330 grad(E)=68.469 E(BOND)=207.574 E(ANGL)=368.307 | | E(DIHE)=0.000 E(IMPR)=94.536 E(VDW )=-272.033 E(ELEC)=-144.484 | | E(CDIH)=2.575 E(NOE )=43.788 E(PLAN)=14.067 | ------------------------------------------------------------------------------- NBONDS: found 62125 intra-atom interactions NBONDS: found 62161 intra-atom interactions NBONDS: found 62267 intra-atom interactions NBONDS: found 62299 intra-atom interactions NBONDS: found 62238 intra-atom interactions NBONDS: found 62269 intra-atom interactions NBONDS: found 62281 intra-atom interactions NBONDS: found 62309 intra-atom interactions --------------- step= 40000 at 20.00000 ps -------------------------------- | E(kin)+E(total)=914.375 E(kin)=596.744 temperature=295.712 | | Etotal =317.631 grad(E)=68.841 E(BOND)=206.357 E(ANGL)=359.324 | | E(DIHE)=0.000 E(IMPR)=92.657 E(VDW )=-264.997 E(ELEC)=-140.851 | | E(CDIH)=0.930 E(NOE )=50.350 E(PLAN)=13.860 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=917.364 E(kin)=605.468 temperature=300.035 | | Etotal =311.895 grad(E)=68.578 E(BOND)=220.873 E(ANGL)=353.348 | | E(DIHE)=0.000 E(IMPR)=90.570 E(VDW )=-270.545 E(ELEC)=-141.086 | | E(CDIH)=1.592 E(NOE )=41.577 E(PLAN)=15.566 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=8.325 E(kin)=12.787 temperature=6.337 | | Etotal =14.853 grad(E)=1.442 E(BOND)=9.894 E(ANGL)=11.872 | | E(DIHE)=0.000 E(IMPR)=6.276 E(VDW )=4.547 E(ELEC)=3.306 | | E(CDIH)=1.167 E(NOE )=5.210 E(PLAN)=1.503 | ------------------------------------------------------------------------------- --------------- averages for last 40000 steps ----------------------------- | E(kin)+E(total)=916.138 E(kin)=605.359 temperature=299.981 | | Etotal =310.779 grad(E)=67.320 E(BOND)=217.352 E(ANGL)=351.852 | | E(DIHE)=0.000 E(IMPR)=88.917 E(VDW )=-271.403 E(ELEC)=-135.971 | | E(CDIH)=1.649 E(NOE )=42.582 E(PLAN)=15.801 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 40000 steps ----------------------- | E(kin)+E(total)=13.902 E(kin)=13.294 temperature=6.588 | | Etotal =16.986 grad(E)=1.685 E(BOND)=10.859 E(ANGL)=12.214 | | E(DIHE)=0.000 E(IMPR)=6.935 E(VDW )=5.910 E(ELEC)=6.394 | | E(CDIH)=1.233 E(NOE )=5.867 E(PLAN)=1.949 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.08583 0.00851 -0.01754 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 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 13:26:37 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 %atoms "A -9 -URI -HO2'" and "A -10 -CYT -H3' " only 1.43 A apart NBONDS: found 62057 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -H3' " only 1.34 A apart NBONDS: found 62061 intra-atom interactions --------------- cycle= 25 ------ stepsize= 0.0001 ----------------------- | Etotal =-264.548 grad(E)=7.165 E(BOND)=13.517 E(ANGL)=109.433 | | E(DIHE)=0.000 E(IMPR)=13.500 E(VDW )=-282.081 E(ELEC)=-145.906 | | E(CDIH)=0.114 E(NOE )=13.120 E(PLAN)=13.755 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0000 ----------------------- | Etotal =-291.507 grad(E)=4.418 E(BOND)=6.907 E(ANGL)=91.249 | | E(DIHE)=0.000 E(IMPR)=12.890 E(VDW )=-283.340 E(ELEC)=-146.034 | | E(CDIH)=0.065 E(NOE )=13.676 E(PLAN)=13.079 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0001 ----------------------- | Etotal =-297.405 grad(E)=1.555 E(BOND)=6.595 E(ANGL)=89.361 | | E(DIHE)=0.000 E(IMPR)=11.776 E(VDW )=-284.183 E(ELEC)=-148.014 | | E(CDIH)=0.156 E(NOE )=14.654 E(PLAN)=12.248 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0000 ----------------------- | Etotal =-300.112 grad(E)=1.630 E(BOND)=6.722 E(ANGL)=88.763 | | E(DIHE)=0.000 E(IMPR)=11.533 E(VDW )=-284.198 E(ELEC)=-150.008 | | E(CDIH)=0.289 E(NOE )=15.173 E(PLAN)=11.614 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0001 ----------------------- | Etotal =-302.286 grad(E)=0.942 E(BOND)=6.458 E(ANGL)=88.038 | | E(DIHE)=0.000 E(IMPR)=11.502 E(VDW )=-284.133 E(ELEC)=-151.875 | | E(CDIH)=0.367 E(NOE )=16.081 E(PLAN)=11.276 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0000 ----------------------- | Etotal =-303.530 grad(E)=1.279 E(BOND)=6.411 E(ANGL)=88.621 | | E(DIHE)=0.000 E(IMPR)=11.540 E(VDW )=-284.427 E(ELEC)=-153.309 | | E(CDIH)=0.340 E(NOE )=16.029 E(PLAN)=11.264 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0001 ----------------------- | Etotal =-304.657 grad(E)=1.070 E(BOND)=6.483 E(ANGL)=88.686 | | E(DIHE)=0.000 E(IMPR)=11.896 E(VDW )=-284.660 E(ELEC)=-155.036 | | E(CDIH)=0.311 E(NOE )=16.284 E(PLAN)=11.379 | ------------------------------------------------------------------------------- NBONDS: found 62089 intra-atom interactions --------------- cycle= 200 ------ stepsize= 0.0000 ----------------------- | Etotal =-305.581 grad(E)=0.873 E(BOND)=6.463 E(ANGL)=88.054 | | E(DIHE)=0.000 E(IMPR)=11.976 E(VDW )=-284.158 E(ELEC)=-156.251 | | E(CDIH)=0.299 E(NOE )=16.440 E(PLAN)=11.597 | ------------------------------------------------------------------------------- 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 $RMS_BOND set to 0.206199E-02 (real) X-PLOR>evaluate ($v_bond=$violations) EVALUATE: symbol $V_BOND set to 0.000000E+00 (real) X-PLOR>print threshold=5 angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. (A 9 C4' |A 9 C3' |A 9 O3' ) 118.115 110.500 7.615 7.861 445.032 Number of violations greater 5.000: 1 RMS deviation= 0.677 X-PLOR>evaluate ($rms_angl=$result) EVALUATE: symbol $RMS_ANGL set to 0.676729 (real) X-PLOR>evaluate ($v_angl=$violations) EVALUATE: symbol $V_ANGL set to 1.00000 (real) X-PLOR>print threshold=15 dihedrals CODDIH: dihedral type-based parameters retrieved (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 15.000: 0 X-PLOR>evaluate ($rms_dihe=$result) EVALUATE: symbol $RMS_DIHE set to 0.000000E+00 (real) X-PLOR>evaluate ($v_dihe=$violations) EVALUATE: symbol $V_DIHE set to 0.000000E+00 (real) X-PLOR>print threshold=5 impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 0 RMS deviation= 0.353 X-PLOR>evaluate ($rms_impr=$result) EVALUATE: symbol $RMS_IMPR set to 0.352732 (real) X-PLOR>evaluate ($v_impr=$violations) EVALUATE: symbol $V_IMPR set to 0.000000E+00 (real) X-PLOR>print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 100.000 AVERage=center POTEntial=square-well SQCOnstant= 1.000 SQEXponent= 2 SQOFfset= 0.000 ======================================== set-i-atoms A 9 URI H6 set-j-atoms A 9 URI H2' R= 4.226 NOE= 3.00 (- 1.00/+ 1.00) Delta= -0.226 E(NOE)= 5.104 NOEPRI: RMS diff. = 0.013, #(violat.> 0.2)= 1 of 928 NOEs NOEPRI: RMS diff. class NIL = 0.013, #(viol.> 0.2)= 1 of 928 NOEs X-PLOR>evaluate ($rms_noe=$result) EVALUATE: symbol $RMS_NOE set to 0.133100E-01 (real) X-PLOR>evaluate ($v_noe=$violations) EVALUATE: symbol $V_NOE set to 1.00000 (real) X-PLOR>print threshold=5 cdih Total number of dihedral angle restraints= 203 overall scale = 800.0000 Number of dihedral angle restraints= 203 Number of violations greater than 5.000: 0 RMS deviation= 0.078 X-PLOR>evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.777389E-01 (real) X-PLOR>evaluate ($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 6.46286, angle 88.0539, dihedral 0, improper 11.9755, NOE 16.4402, c-dihedral 0.298963, planar 11.5966, VdW -284.158, elec -156.251, total -305.581 RMSD: bond 2.061992E-03, angle 0.676729, dihedral 0, improper 0.352732, NOE 1.331004E-02, c-dihedral 7.773894E-02 Violations: bond 0, angle 1, dihedral 0, improper 0, NOE 1, 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= 134448 current use= 0 X-PLOR: total CPU time= 2862.8560 s X-PLOR: entry time at 13:26:06 17-Aug-96 X-PLOR: exit time at 14:13:58 17-Aug-96