X-PLOR: V3.840 user: on: Alpha/OSF at: 17-Aug-96 22:45:43 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=79592.9710693359 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:17-Aug-96 18:19:39 created by user: COOR>ATOM 1 P GUA A 1 -8.462 11.219 1.738 1.00 0.00 A COOR>ATOM 2 O1P GUA A 1 -7.834 10.315 0.741 1.00 0.00 A X-PLOR> ! END in PDB file X-PLOR> X-PLOR>flags exclude * include bond angl dihe impr vdw elec noe cdih plan end X-PLOR> X-PLOR>! Intial minimization. X-PLOR> X-PLOR>minimize powell nstep=200 nprint=25 end POWELL: number of degrees of freedom= 2031 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 2090 exclusions and 1650 interactions(1-4) NBONDS: found 62047 intra-atom interactions --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-215.199 grad(E)=3.144 E(BOND)=7.389 E(ANGL)=76.181 | | E(DIHE)=0.000 E(IMPR)=14.785 E(VDW )=-262.870 E(ELEC)=-83.095 | | E(CDIH)=1.361 E(NOE )=21.359 E(PLAN)=9.692 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =-226.392 grad(E)=2.016 E(BOND)=6.557 E(ANGL)=75.677 | | E(DIHE)=0.000 E(IMPR)=13.123 E(VDW )=-269.276 E(ELEC)=-85.871 | | E(CDIH)=1.039 E(NOE )=20.960 E(PLAN)=11.399 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0000 ----------------------- | Etotal =-234.580 grad(E)=3.106 E(BOND)=5.378 E(ANGL)=73.739 | | E(DIHE)=0.000 E(IMPR)=13.902 E(VDW )=-270.475 E(ELEC)=-90.263 | | E(CDIH)=1.084 E(NOE )=20.391 E(PLAN)=11.664 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0001 ----------------------- | Etotal =-241.828 grad(E)=3.138 E(BOND)=5.362 E(ANGL)=74.907 | | E(DIHE)=0.000 E(IMPR)=13.908 E(VDW )=-274.790 E(ELEC)=-96.076 | | E(CDIH)=1.327 E(NOE )=21.831 E(PLAN)=11.704 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0000 ----------------------- | Etotal =-247.418 grad(E)=2.343 E(BOND)=6.008 E(ANGL)=76.182 | | E(DIHE)=0.000 E(IMPR)=14.231 E(VDW )=-275.676 E(ELEC)=-101.303 | | E(CDIH)=1.338 E(NOE )=20.370 E(PLAN)=11.432 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0001 ----------------------- | Etotal =-252.000 grad(E)=3.804 E(BOND)=6.540 E(ANGL)=77.417 | | E(DIHE)=0.000 E(IMPR)=14.161 E(VDW )=-277.060 E(ELEC)=-107.216 | | E(CDIH)=1.212 E(NOE )=21.383 E(PLAN)=11.563 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0000 ----------------------- | Etotal =-255.579 grad(E)=1.833 E(BOND)=6.176 E(ANGL)=78.186 | | E(DIHE)=0.000 E(IMPR)=14.080 E(VDW )=-276.497 E(ELEC)=-111.764 | | E(CDIH)=1.185 E(NOE )=21.609 E(PLAN)=11.446 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0001 ----------------------- | Etotal =-258.237 grad(E)=1.759 E(BOND)=6.242 E(ANGL)=78.863 | | E(DIHE)=0.000 E(IMPR)=14.211 E(VDW )=-277.398 E(ELEC)=-115.491 | | E(CDIH)=1.219 E(NOE )=22.634 E(PLAN)=11.483 | ------------------------------------------------------------------------------- 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= 551968678. ASSVEL: maxwell distribution CENMAS: Information about center of free masses position [A] : 0.08363 -0.01646 0.02382 velocity [A/ps] : 0.19451 0.37284 -0.13573 ang. mom. [amu A/ps] : -6827.76396 13954.45521 25070.16385 kin. ener. [Kcal/mol] : 1.57392 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.08363 -0.01646 0.02382 velocity [A/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)=357.325 E(kin)=615.562 temperature=305.037 | | Etotal =-258.237 grad(E)=1.759 E(BOND)=6.242 E(ANGL)=78.863 | | E(DIHE)=0.000 E(IMPR)=14.211 E(VDW )=-277.398 E(ELEC)=-115.491 | | E(CDIH)=1.219 E(NOE )=22.634 E(PLAN)=11.483 | ------------------------------------------------------------------------------- NBONDS: found 62499 intra-atom interactions NBONDS: found 62637 intra-atom interactions NBONDS: found 62573 intra-atom interactions NBONDS: found 62495 intra-atom interactions NBONDS: found 62510 intra-atom interactions WRITEC: CORD sets starting from step 200 are written every 200 steps WRITEC: where 677 atoms are "free" NBONDS: found 62534 intra-atom interactions --------------- step= 250 at 0.12500 ps -------------------------------- | E(kin)+E(total)=935.762 E(kin)=583.996 temperature=289.395 | | Etotal =351.765 grad(E)=69.305 E(BOND)=220.254 E(ANGL)=341.239 | | E(DIHE)=0.000 E(IMPR)=95.013 E(VDW )=-270.154 E(ELEC)=-100.304 | | E(CDIH)=1.550 E(NOE )=43.400 E(PLAN)=20.766 | ------------------------------------------------------------------------------- NBONDS: found 62535 intra-atom interactions NBONDS: found 62588 intra-atom interactions NBONDS: found 62678 intra-atom interactions NBONDS: found 62739 intra-atom interactions NBONDS: found 62753 intra-atom interactions NBONDS: found 62859 intra-atom interactions %atoms "A -13 -ADE -HO2'" and "A -14 -ADE -H5' " only 1.50 A apart NBONDS: found 63020 intra-atom interactions NBONDS: found 63085 intra-atom interactions NBONDS: found 63078 intra-atom interactions NBONDS: found 63048 intra-atom interactions --------------- step= 500 at 0.25000 ps -------------------------------- | E(kin)+E(total)=912.841 E(kin)=616.016 temperature=305.262 | | Etotal =296.825 grad(E)=66.295 E(BOND)=202.412 E(ANGL)=327.975 | | E(DIHE)=0.000 E(IMPR)=93.653 E(VDW )=-268.892 E(ELEC)=-129.884 | | E(CDIH)=1.933 E(NOE )=52.047 E(PLAN)=17.582 | ------------------------------------------------------------------------------- NBONDS: found 63071 intra-atom interactions NBONDS: found 63080 intra-atom interactions NBONDS: found 63063 intra-atom interactions NBONDS: found 63088 intra-atom interactions NBONDS: found 63124 intra-atom interactions NBONDS: found 63177 intra-atom interactions NBONDS: found 63214 intra-atom interactions NBONDS: found 63370 intra-atom interactions --------------- step= 750 at 0.37500 ps -------------------------------- | E(kin)+E(total)=897.115 E(kin)=614.371 temperature=304.446 | | Etotal =282.744 grad(E)=63.874 E(BOND)=190.263 E(ANGL)=327.656 | | E(DIHE)=0.000 E(IMPR)=87.673 E(VDW )=-279.422 E(ELEC)=-135.674 | | E(CDIH)=2.432 E(NOE )=72.697 E(PLAN)=17.120 | ------------------------------------------------------------------------------- NBONDS: found 63492 intra-atom interactions NBONDS: found 63556 intra-atom interactions NBONDS: found 63617 intra-atom interactions NBONDS: found 63612 intra-atom interactions NBONDS: found 63585 intra-atom interactions NBONDS: found 63623 intra-atom interactions NBONDS: found 63727 intra-atom interactions %atoms "A -8 -CYT -O2 " and "A -14 -ADE -H62 " only 1.45 A apart NBONDS: found 63840 intra-atom interactions --------------- step= 1000 at 0.50000 ps -------------------------------- | E(kin)+E(total)=891.670 E(kin)=604.977 temperature=299.791 | | Etotal =286.693 grad(E)=64.578 E(BOND)=200.915 E(ANGL)=334.768 | | E(DIHE)=0.000 E(IMPR)=83.238 E(VDW )=-268.724 E(ELEC)=-131.900 | | E(CDIH)=1.412 E(NOE )=53.168 E(PLAN)=13.816 | ------------------------------------------------------------------------------- %atoms "A -8 -CYT -O2 " and "A -14 -ADE -H62 " only 1.50 A apart NBONDS: found 64025 intra-atom interactions NBONDS: found 64136 intra-atom interactions NBONDS: found 64208 intra-atom interactions NBONDS: found 64245 intra-atom interactions NBONDS: found 64340 intra-atom interactions NBONDS: found 64374 intra-atom interactions %atoms "A -12 -URI -HO2'" and "A -13 -ADE -H5' " only 1.48 A apart NBONDS: found 64393 intra-atom interactions NBONDS: found 64377 intra-atom interactions NBONDS: found 64394 intra-atom interactions --------------- step= 1250 at 0.62500 ps -------------------------------- | E(kin)+E(total)=904.450 E(kin)=595.744 temperature=295.216 | | Etotal =308.706 grad(E)=63.934 E(BOND)=198.181 E(ANGL)=340.839 | | E(DIHE)=0.000 E(IMPR)=94.808 E(VDW )=-261.595 E(ELEC)=-138.331 | | E(CDIH)=5.011 E(NOE )=54.471 E(PLAN)=15.322 | ------------------------------------------------------------------------------- NBONDS: found 64401 intra-atom interactions NBONDS: found 64387 intra-atom interactions NBONDS: found 64362 intra-atom interactions NBONDS: found 64223 intra-atom interactions NBONDS: found 64247 intra-atom interactions NBONDS: found 64287 intra-atom interactions NBONDS: found 64341 intra-atom interactions NBONDS: found 64352 intra-atom interactions --------------- step= 1500 at 0.75000 ps -------------------------------- | E(kin)+E(total)=893.032 E(kin)=596.352 temperature=295.518 | | Etotal =296.680 grad(E)=63.869 E(BOND)=204.343 E(ANGL)=335.160 | | E(DIHE)=0.000 E(IMPR)=81.179 E(VDW )=-266.410 E(ELEC)=-132.667 | | E(CDIH)=1.149 E(NOE )=58.313 E(PLAN)=15.613 | ------------------------------------------------------------------------------- NBONDS: found 64364 intra-atom interactions NBONDS: found 64444 intra-atom interactions NBONDS: found 64509 intra-atom interactions %atoms "A -12 -URI -HO2'" and "A -13 -ADE -H8 " only 1.42 A apart NBONDS: found 64533 intra-atom interactions NBONDS: found 64494 intra-atom interactions %atoms "A -12 -URI -HO2'" and "A -13 -ADE -H5' " only 1.46 A apart NBONDS: found 64457 intra-atom interactions NBONDS: found 64419 intra-atom interactions NBONDS: found 64383 intra-atom interactions --------------- step= 1750 at 0.87500 ps -------------------------------- | E(kin)+E(total)=884.211 E(kin)=617.233 temperature=305.865 | | Etotal =266.978 grad(E)=63.651 E(BOND)=194.812 E(ANGL)=321.002 | | E(DIHE)=0.000 E(IMPR)=90.446 E(VDW )=-271.459 E(ELEC)=-130.551 | | E(CDIH)=2.033 E(NOE )=45.510 E(PLAN)=15.184 | ------------------------------------------------------------------------------- NBONDS: found 64284 intra-atom interactions NBONDS: found 64207 intra-atom interactions NBONDS: found 64117 intra-atom interactions NBONDS: found 64081 intra-atom interactions NBONDS: found 64018 intra-atom interactions NBONDS: found 63933 intra-atom interactions NBONDS: found 63956 intra-atom interactions NBONDS: found 63959 intra-atom interactions NBONDS: found 63919 intra-atom interactions NBONDS: found 63935 intra-atom interactions --------------- step= 2000 at 1.00000 ps -------------------------------- | E(kin)+E(total)=887.959 E(kin)=615.155 temperature=304.835 | | Etotal =272.804 grad(E)=63.990 E(BOND)=194.307 E(ANGL)=340.110 | | E(DIHE)=0.000 E(IMPR)=74.786 E(VDW )=-282.026 E(ELEC)=-128.648 | | E(CDIH)=3.466 E(NOE )=55.194 E(PLAN)=15.616 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -HO2'" and "A -10 -CYT -H3' " only 1.47 A apart NBONDS: found 63900 intra-atom interactions NBONDS: found 63834 intra-atom interactions NBONDS: found 63931 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -13 -ADE -H61 " only 1.45 A apart NBONDS: found 63985 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -13 -ADE -H61 " only 1.43 A apart %atoms "A -9 -URI -HO2'" and "A -10 -CYT -H3' " only 1.50 A apart %atoms "A -12 -URI -O2' " and "A -13 -ADE -H5' " only 1.49 A apart NBONDS: found 63982 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -13 -ADE -H61 " only 1.39 A apart %atoms "A -12 -URI -O2' " and "A -13 -ADE -H5' " only 1.46 A apart NBONDS: found 63988 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -13 -ADE -H61 " only 1.39 A apart %atoms "A -12 -URI -O2' " and "A -13 -ADE -H5' " only 1.47 A apart NBONDS: found 64044 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -13 -ADE -H61 " only 1.45 A apart %atoms "A -9 -URI -HO2'" and "A -10 -CYT -H3' " only 1.48 A apart NBONDS: found 64029 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -13 -ADE -H61 " only 1.49 A apart %atoms "A -9 -URI -HO2'" and "A -10 -CYT -H3' " only 1.49 A apart NBONDS: found 64012 intra-atom interactions --------------- step= 2250 at 1.12500 ps -------------------------------- | E(kin)+E(total)=896.549 E(kin)=610.552 temperature=302.554 | | Etotal =285.997 grad(E)=64.586 E(BOND)=204.021 E(ANGL)=349.441 | | E(DIHE)=0.000 E(IMPR)=83.362 E(VDW )=-273.861 E(ELEC)=-147.891 | | E(CDIH)=3.366 E(NOE )=51.844 E(PLAN)=15.715 | ------------------------------------------------------------------------------- NBONDS: found 64078 intra-atom interactions %atoms "A -9 -URI -O2' " and "A -10 -CYT -H3' " only 1.47 A apart %atoms "A -9 -URI -HO2'" and "A -10 -CYT -H3' " only 1.42 A apart NBONDS: found 64090 intra-atom interactions NBONDS: found 64106 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -H3' " only 1.46 A apart NBONDS: found 64156 intra-atom interactions NBONDS: found 64182 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -H3' " only 1.42 A apart NBONDS: found 64187 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -H3' " only 1.43 A apart NBONDS: found 64210 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -H3' " only 1.46 A apart NBONDS: found 64282 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -H3' " only 1.45 A apart NBONDS: found 64290 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -H3' " only 1.49 A apart NBONDS: found 64364 intra-atom interactions --------------- step= 2500 at 1.25000 ps -------------------------------- | E(kin)+E(total)=896.495 E(kin)=624.702 temperature=309.566 | | Etotal =271.793 grad(E)=63.366 E(BOND)=203.611 E(ANGL)=325.551 | | E(DIHE)=0.000 E(IMPR)=87.483 E(VDW )=-267.455 E(ELEC)=-152.703 | | E(CDIH)=2.699 E(NOE )=53.271 E(PLAN)=19.336 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=899.623 E(kin)=603.463 temperature=299.041 | | Etotal =296.160 grad(E)=64.566 E(BOND)=203.046 E(ANGL)=334.530 | | E(DIHE)=0.000 E(IMPR)=86.492 E(VDW )=-271.181 E(ELEC)=-130.438 | | E(CDIH)=3.045 E(NOE )=53.750 E(PLAN)=16.917 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=39.172 E(kin)=21.601 temperature=10.704 | | Etotal =28.912 grad(E)=1.893 E(BOND)=11.776 E(ANGL)=15.358 | | E(DIHE)=0.000 E(IMPR)=7.052 E(VDW )=6.587 E(ELEC)=12.643 | | E(CDIH)=1.666 E(NOE )=7.430 E(PLAN)=2.571 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -HO2'" and "A -10 -CYT -H3' " only 1.42 A apart %atoms "A -12 -URI -HO2'" and "A -13 -ADE -H5' " only 1.49 A apart NBONDS: found 64374 intra-atom interactions NBONDS: found 64405 intra-atom interactions NBONDS: found 64434 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -13 -ADE -H61 " only 1.47 A apart NBONDS: found 64417 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -13 -ADE -H61 " only 1.40 A apart NBONDS: found 64477 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -13 -ADE -H61 " only 1.41 A apart NBONDS: found 64571 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -13 -ADE -H61 " only 1.46 A apart NBONDS: found 64679 intra-atom interactions NBONDS: found 64798 intra-atom interactions NBONDS: found 64827 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -H3' " only 1.49 A apart NBONDS: found 64901 intra-atom interactions --------------- step= 2750 at 1.37500 ps -------------------------------- | E(kin)+E(total)=895.025 E(kin)=613.100 temperature=303.817 | | Etotal =281.925 grad(E)=66.019 E(BOND)=187.118 E(ANGL)=351.262 | | E(DIHE)=0.000 E(IMPR)=94.399 E(VDW )=-275.138 E(ELEC)=-141.448 | | E(CDIH)=2.156 E(NOE )=46.773 E(PLAN)=16.803 | ------------------------------------------------------------------------------- NBONDS: found 64985 intra-atom interactions NBONDS: found 65053 intra-atom interactions NBONDS: found 65121 intra-atom interactions NBONDS: found 65184 intra-atom interactions %atoms "A -1 -GUA -H5T " and "A -1 -GUA -H5''" only 1.47 A apart %atoms "A -9 -URI -HO2'" and "A -10 -CYT -H3' " only 1.45 A apart NBONDS: found 65346 intra-atom interactions NBONDS: found 65491 intra-atom interactions NBONDS: found 65710 intra-atom interactions NBONDS: found 65759 intra-atom interactions --------------- step= 3000 at 1.50000 ps -------------------------------- | E(kin)+E(total)=907.920 E(kin)=611.554 temperature=303.051 | | Etotal =296.366 grad(E)=65.205 E(BOND)=218.930 E(ANGL)=316.824 | | E(DIHE)=0.000 E(IMPR)=87.646 E(VDW )=-279.338 E(ELEC)=-138.404 | | E(CDIH)=2.568 E(NOE )=73.132 E(PLAN)=15.009 | ------------------------------------------------------------------------------- NBONDS: found 65788 intra-atom interactions NBONDS: found 65790 intra-atom interactions %atoms "A -12 -URI -HO2'" and "A -13 -ADE -O5' " only 1.45 A apart NBONDS: found 65773 intra-atom interactions %atoms "A -12 -URI -HO2'" and "A -13 -ADE -O5' " only 1.43 A apart NBONDS: found 65818 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -H3' " only 1.44 A apart NBONDS: found 65848 intra-atom interactions NBONDS: found 65816 intra-atom interactions NBONDS: found 65867 intra-atom interactions NBONDS: found 65893 intra-atom interactions NBONDS: found 65895 intra-atom interactions --------------- step= 3250 at 1.62500 ps -------------------------------- | E(kin)+E(total)=887.943 E(kin)=607.565 temperature=301.074 | | Etotal =280.378 grad(E)=65.492 E(BOND)=198.045 E(ANGL)=328.007 | | E(DIHE)=0.000 E(IMPR)=94.401 E(VDW )=-275.075 E(ELEC)=-145.087 | | E(CDIH)=3.874 E(NOE )=55.715 E(PLAN)=20.497 | ------------------------------------------------------------------------------- NBONDS: found 65871 intra-atom interactions %atoms "A -9 -URI -O2' " and "A -10 -CYT -H3' " only 1.44 A apart %atoms "A -9 -URI -HO2'" and "A -10 -CYT -H3' " only 1.47 A apart NBONDS: found 65922 intra-atom interactions NBONDS: found 65849 intra-atom interactions NBONDS: found 65864 intra-atom interactions NBONDS: found 65751 intra-atom interactions NBONDS: found 65627 intra-atom interactions --------------- step= 3500 at 1.75000 ps -------------------------------- | E(kin)+E(total)=899.266 E(kin)=608.429 temperature=301.502 | | Etotal =290.837 grad(E)=65.348 E(BOND)=190.885 E(ANGL)=344.604 | | E(DIHE)=0.000 E(IMPR)=91.599 E(VDW )=-272.489 E(ELEC)=-140.110 | | E(CDIH)=8.756 E(NOE )=50.864 E(PLAN)=16.728 | ------------------------------------------------------------------------------- NBONDS: found 65520 intra-atom interactions NBONDS: found 65392 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -H3' " only 1.47 A apart NBONDS: found 65311 intra-atom interactions NBONDS: found 65252 intra-atom interactions NBONDS: found 65126 intra-atom interactions NBONDS: found 64975 intra-atom interactions --------------- step= 3750 at 1.87500 ps -------------------------------- | E(kin)+E(total)=900.992 E(kin)=602.553 temperature=298.590 | | Etotal =298.439 grad(E)=66.535 E(BOND)=198.130 E(ANGL)=336.440 | | E(DIHE)=0.000 E(IMPR)=97.111 E(VDW )=-275.542 E(ELEC)=-137.329 | | E(CDIH)=3.356 E(NOE )=57.167 E(PLAN)=19.107 | ------------------------------------------------------------------------------- NBONDS: found 64810 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -H3' " only 1.49 A apart NBONDS: found 64591 intra-atom interactions NBONDS: found 64453 intra-atom interactions NBONDS: found 64369 intra-atom interactions NBONDS: found 64284 intra-atom interactions NBONDS: found 64287 intra-atom interactions NBONDS: found 64343 intra-atom interactions --------------- step= 4000 at 2.00000 ps -------------------------------- | E(kin)+E(total)=891.111 E(kin)=597.568 temperature=296.120 | | Etotal =293.543 grad(E)=66.325 E(BOND)=205.286 E(ANGL)=340.471 | | E(DIHE)=0.000 E(IMPR)=94.822 E(VDW )=-282.671 E(ELEC)=-133.915 | | E(CDIH)=3.383 E(NOE )=47.451 E(PLAN)=18.718 | ------------------------------------------------------------------------------- NBONDS: found 64378 intra-atom interactions NBONDS: found 64412 intra-atom interactions NBONDS: found 64479 intra-atom interactions NBONDS: found 64500 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -H3' " only 1.49 A apart NBONDS: found 64443 intra-atom interactions NBONDS: found 64373 intra-atom interactions NBONDS: found 64326 intra-atom interactions --------------- step= 4250 at 2.12500 ps -------------------------------- | E(kin)+E(total)=885.189 E(kin)=627.565 temperature=310.985 | | Etotal =257.624 grad(E)=62.877 E(BOND)=192.166 E(ANGL)=329.665 | | E(DIHE)=0.000 E(IMPR)=79.583 E(VDW )=-276.901 E(ELEC)=-141.908 | | E(CDIH)=4.656 E(NOE )=55.198 E(PLAN)=15.165 | ------------------------------------------------------------------------------- NBONDS: found 64188 intra-atom interactions NBONDS: found 64165 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -H3' " only 1.43 A apart NBONDS: found 64098 intra-atom interactions NBONDS: found 64003 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -H3' " only 1.50 A apart NBONDS: found 63942 intra-atom interactions NBONDS: found 63920 intra-atom interactions NBONDS: found 63861 intra-atom interactions NBONDS: found 63816 intra-atom interactions --------------- step= 4500 at 2.25000 ps -------------------------------- | E(kin)+E(total)=888.512 E(kin)=608.114 temperature=301.346 | | Etotal =280.397 grad(E)=66.379 E(BOND)=189.488 E(ANGL)=342.428 | | E(DIHE)=0.000 E(IMPR)=83.584 E(VDW )=-265.277 E(ELEC)=-147.422 | | E(CDIH)=3.051 E(NOE )=56.853 E(PLAN)=17.690 | ------------------------------------------------------------------------------- NBONDS: found 63791 intra-atom interactions NBONDS: found 63683 intra-atom interactions NBONDS: found 63728 intra-atom interactions NBONDS: found 63718 intra-atom interactions NBONDS: found 63748 intra-atom interactions %atoms "A -12 -URI -HO2'" and "A -13 -ADE -H8 " only 1.50 A apart NBONDS: found 63873 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -H3' " only 1.44 A apart NBONDS: found 63971 intra-atom interactions --------------- step= 4750 at 2.37500 ps -------------------------------- | E(kin)+E(total)=905.506 E(kin)=624.280 temperature=309.357 | | Etotal =281.226 grad(E)=65.482 E(BOND)=209.318 E(ANGL)=314.628 | | E(DIHE)=0.000 E(IMPR)=92.591 E(VDW )=-263.358 E(ELEC)=-140.257 | | E(CDIH)=1.220 E(NOE )=51.160 E(PLAN)=15.924 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -HO2'" and "A -10 -CYT -H3' " only 1.47 A apart NBONDS: found 64154 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -H3' " only 1.41 A apart NBONDS: found 64175 intra-atom interactions %atoms "A -12 -URI -HO2'" and "A -13 -ADE -H5' " only 1.44 A apart NBONDS: found 64291 intra-atom interactions NBONDS: found 64334 intra-atom interactions NBONDS: found 64327 intra-atom interactions NBONDS: found 64364 intra-atom interactions --------------- step= 5000 at 2.50000 ps -------------------------------- | E(kin)+E(total)=913.353 E(kin)=607.914 temperature=301.247 | | Etotal =305.440 grad(E)=65.454 E(BOND)=216.106 E(ANGL)=325.133 | | E(DIHE)=0.000 E(IMPR)=88.239 E(VDW )=-258.709 E(ELEC)=-127.219 | | E(CDIH)=2.251 E(NOE )=43.031 E(PLAN)=16.608 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=895.034 E(kin)=605.403 temperature=300.002 | | Etotal =289.632 grad(E)=65.160 E(BOND)=201.690 E(ANGL)=336.111 | | E(DIHE)=0.000 E(IMPR)=89.642 E(VDW )=-272.526 E(ELEC)=-141.226 | | E(CDIH)=3.074 E(NOE )=55.920 E(PLAN)=16.946 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=10.850 E(kin)=12.005 temperature=5.949 | | Etotal =15.833 grad(E)=1.414 E(BOND)=9.443 E(ANGL)=11.260 | | E(DIHE)=0.000 E(IMPR)=6.058 E(VDW )=6.501 E(ELEC)=5.545 | | E(CDIH)=1.839 E(NOE )=7.161 E(PLAN)=2.257 | ------------------------------------------------------------------------------- --------------- averages for last 5000 steps ----------------------------- | E(kin)+E(total)=897.329 E(kin)=604.433 temperature=299.522 | | Etotal =292.896 grad(E)=64.863 E(BOND)=202.368 E(ANGL)=335.321 | | E(DIHE)=0.000 E(IMPR)=88.067 E(VDW )=-271.854 E(ELEC)=-135.832 | | E(CDIH)=3.059 E(NOE )=54.835 E(PLAN)=16.931 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 5000 steps ----------------------- | E(kin)+E(total)=28.833 E(kin)=17.501 temperature=8.673 | | Etotal =23.536 grad(E)=1.697 E(BOND)=10.695 E(ANGL)=13.489 | | E(DIHE)=0.000 E(IMPR)=6.760 E(VDW )=6.578 E(ELEC)=11.153 | | E(CDIH)=1.755 E(NOE )=7.377 E(PLAN)=2.419 | ------------------------------------------------------------------------------- NBONDS: found 64420 intra-atom interactions NBONDS: found 64387 intra-atom interactions NBONDS: found 64330 intra-atom interactions NBONDS: found 64283 intra-atom interactions NBONDS: found 64252 intra-atom interactions NBONDS: found 64278 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -H3' " only 1.47 A apart NBONDS: found 64282 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -H3' " only 1.47 A apart NBONDS: found 64346 intra-atom interactions --------------- step= 5250 at 2.62500 ps -------------------------------- | E(kin)+E(total)=908.325 E(kin)=608.954 temperature=301.762 | | Etotal =299.371 grad(E)=67.125 E(BOND)=220.796 E(ANGL)=312.448 | | E(DIHE)=0.000 E(IMPR)=89.333 E(VDW )=-265.409 E(ELEC)=-138.634 | | E(CDIH)=4.613 E(NOE )=58.102 E(PLAN)=18.124 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -HO2'" and "A -10 -CYT -H3' " only 1.44 A apart %atoms "A -12 -URI -HO2'" and "A -13 -ADE -H8 " only 1.49 A apart NBONDS: found 64445 intra-atom interactions NBONDS: found 64456 intra-atom interactions NBONDS: found 64279 intra-atom interactions %atoms "A -12 -URI -HO2'" and "A -13 -ADE -H5' " only 1.48 A apart NBONDS: found 64184 intra-atom interactions NBONDS: found 64063 intra-atom interactions NBONDS: found 63998 intra-atom interactions NBONDS: found 63952 intra-atom interactions --------------- step= 5500 at 2.75000 ps -------------------------------- | E(kin)+E(total)=915.899 E(kin)=619.308 temperature=306.893 | | Etotal =296.591 grad(E)=65.257 E(BOND)=197.819 E(ANGL)=353.878 | | E(DIHE)=0.000 E(IMPR)=82.396 E(VDW )=-267.921 E(ELEC)=-146.387 | | E(CDIH)=0.918 E(NOE )=57.032 E(PLAN)=18.857 | ------------------------------------------------------------------------------- NBONDS: found 63938 intra-atom interactions NBONDS: found 63876 intra-atom interactions NBONDS: found 63838 intra-atom interactions NBONDS: found 63850 intra-atom interactions %atoms "A -12 -URI -HO2'" and "A -13 -ADE -H8 " only 1.48 A apart NBONDS: found 63885 intra-atom interactions NBONDS: found 63890 intra-atom interactions --------------- step= 5750 at 2.87500 ps -------------------------------- | E(kin)+E(total)=893.761 E(kin)=606.167 temperature=300.381 | | Etotal =287.593 grad(E)=63.413 E(BOND)=204.144 E(ANGL)=327.336 | | E(DIHE)=0.000 E(IMPR)=100.611 E(VDW )=-278.961 E(ELEC)=-139.342 | | E(CDIH)=3.251 E(NOE )=54.070 E(PLAN)=16.483 | ------------------------------------------------------------------------------- NBONDS: found 63934 intra-atom interactions NBONDS: found 63983 intra-atom interactions NBONDS: found 63991 intra-atom interactions NBONDS: found 63980 intra-atom interactions NBONDS: found 64018 intra-atom interactions %atoms "A -12 -URI -HO2'" and "A -13 -ADE -H8 " only 1.49 A apart NBONDS: found 64003 intra-atom interactions NBONDS: found 64011 intra-atom interactions NBONDS: found 63955 intra-atom interactions --------------- step= 6000 at 3.00000 ps -------------------------------- | E(kin)+E(total)=919.010 E(kin)=620.970 temperature=307.717 | | Etotal =298.041 grad(E)=63.352 E(BOND)=210.579 E(ANGL)=326.048 | | E(DIHE)=0.000 E(IMPR)=85.218 E(VDW )=-267.164 E(ELEC)=-134.099 | | E(CDIH)=3.298 E(NOE )=57.736 E(PLAN)=16.424 | ------------------------------------------------------------------------------- %atoms "A -12 -URI -HO2'" and "A -13 -ADE -H8 " only 1.48 A apart NBONDS: found 64028 intra-atom interactions NBONDS: found 64035 intra-atom interactions NBONDS: found 64028 intra-atom interactions NBONDS: found 64032 intra-atom interactions NBONDS: found 64038 intra-atom interactions NBONDS: found 64012 intra-atom interactions NBONDS: found 63959 intra-atom interactions NBONDS: found 63943 intra-atom interactions --------------- step= 6250 at 3.12500 ps -------------------------------- | E(kin)+E(total)=899.900 E(kin)=603.450 temperature=299.035 | | Etotal =296.450 grad(E)=64.560 E(BOND)=204.489 E(ANGL)=339.976 | | E(DIHE)=0.000 E(IMPR)=90.172 E(VDW )=-272.159 E(ELEC)=-143.878 | | E(CDIH)=4.135 E(NOE )=60.286 E(PLAN)=13.428 | ------------------------------------------------------------------------------- NBONDS: found 63814 intra-atom interactions NBONDS: found 63771 intra-atom interactions NBONDS: found 63775 intra-atom interactions NBONDS: found 63818 intra-atom interactions NBONDS: found 63832 intra-atom interactions NBONDS: found 63878 intra-atom interactions NBONDS: found 63944 intra-atom interactions --------------- step= 6500 at 3.25000 ps -------------------------------- | E(kin)+E(total)=922.981 E(kin)=600.819 temperature=297.731 | | Etotal =322.162 grad(E)=68.102 E(BOND)=227.030 E(ANGL)=332.838 | | E(DIHE)=0.000 E(IMPR)=97.978 E(VDW )=-271.927 E(ELEC)=-139.414 | | E(CDIH)=4.233 E(NOE )=57.060 E(PLAN)=14.362 | ------------------------------------------------------------------------------- NBONDS: found 64064 intra-atom interactions NBONDS: found 64084 intra-atom interactions NBONDS: found 64197 intra-atom interactions NBONDS: found 64272 intra-atom interactions NBONDS: found 64266 intra-atom interactions NBONDS: found 64279 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -H3' " only 1.49 A apart NBONDS: found 64362 intra-atom interactions --------------- step= 6750 at 3.37500 ps -------------------------------- | E(kin)+E(total)=902.399 E(kin)=606.860 temperature=300.725 | | Etotal =295.539 grad(E)=64.657 E(BOND)=216.064 E(ANGL)=331.901 | | E(DIHE)=0.000 E(IMPR)=96.875 E(VDW )=-275.647 E(ELEC)=-146.246 | | E(CDIH)=0.813 E(NOE )=55.086 E(PLAN)=16.692 | ------------------------------------------------------------------------------- NBONDS: found 64409 intra-atom interactions NBONDS: found 64554 intra-atom interactions NBONDS: found 64610 intra-atom interactions NBONDS: found 64675 intra-atom interactions NBONDS: found 64712 intra-atom interactions NBONDS: found 64701 intra-atom interactions NBONDS: found 64601 intra-atom interactions --------------- step= 7000 at 3.50000 ps -------------------------------- | E(kin)+E(total)=913.324 E(kin)=620.306 temperature=307.388 | | Etotal =293.018 grad(E)=64.997 E(BOND)=206.267 E(ANGL)=332.604 | | E(DIHE)=0.000 E(IMPR)=87.103 E(VDW )=-272.321 E(ELEC)=-143.761 | | E(CDIH)=4.125 E(NOE )=62.953 E(PLAN)=16.046 | ------------------------------------------------------------------------------- NBONDS: found 64568 intra-atom interactions NBONDS: found 64612 intra-atom interactions NBONDS: found 64523 intra-atom interactions NBONDS: found 64421 intra-atom interactions NBONDS: found 64357 intra-atom interactions NBONDS: found 64293 intra-atom interactions NBONDS: found 64243 intra-atom interactions NBONDS: found 64229 intra-atom interactions NBONDS: found 64142 intra-atom interactions --------------- step= 7250 at 3.62500 ps -------------------------------- | E(kin)+E(total)=880.803 E(kin)=609.618 temperature=302.091 | | Etotal =271.185 grad(E)=63.386 E(BOND)=184.671 E(ANGL)=342.693 | | E(DIHE)=0.000 E(IMPR)=79.003 E(VDW )=-269.538 E(ELEC)=-139.480 | | E(CDIH)=0.499 E(NOE )=55.948 E(PLAN)=17.389 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -HO2'" and "A -10 -CYT -H3' " only 1.49 A apart NBONDS: found 64075 intra-atom interactions NBONDS: found 64082 intra-atom interactions NBONDS: found 64053 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -H3' " only 1.47 A apart NBONDS: found 64051 intra-atom interactions NBONDS: found 64059 intra-atom interactions NBONDS: found 64003 intra-atom interactions NBONDS: found 64041 intra-atom interactions NBONDS: found 64025 intra-atom interactions NBONDS: found 64061 intra-atom interactions NBONDS: found 64015 intra-atom interactions NBONDS: found 64023 intra-atom interactions --------------- step= 7500 at 3.75000 ps -------------------------------- | E(kin)+E(total)=930.007 E(kin)=618.880 temperature=306.681 | | Etotal =311.127 grad(E)=63.713 E(BOND)=198.749 E(ANGL)=339.137 | | E(DIHE)=0.000 E(IMPR)=93.998 E(VDW )=-265.637 E(ELEC)=-129.388 | | E(CDIH)=3.215 E(NOE )=56.082 E(PLAN)=14.972 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=901.309 E(kin)=605.407 temperature=300.005 | | Etotal =295.902 grad(E)=65.057 E(BOND)=206.007 E(ANGL)=336.576 | | E(DIHE)=0.000 E(IMPR)=91.855 E(VDW )=-272.488 E(ELEC)=-139.648 | | E(CDIH)=2.554 E(NOE )=53.755 E(PLAN)=17.290 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=12.872 E(kin)=12.370 temperature=6.130 | | Etotal =17.475 grad(E)=1.283 E(BOND)=9.393 E(ANGL)=11.514 | | E(DIHE)=0.000 E(IMPR)=6.833 E(VDW )=5.281 E(ELEC)=5.519 | | E(CDIH)=1.432 E(NOE )=5.813 E(PLAN)=1.862 | ------------------------------------------------------------------------------- --------------- averages for last 7500 steps ----------------------------- | E(kin)+E(total)=898.655 E(kin)=604.758 temperature=299.683 | | Etotal =293.898 grad(E)=64.928 E(BOND)=203.581 E(ANGL)=335.739 | | E(DIHE)=0.000 E(IMPR)=89.330 E(VDW )=-272.065 E(ELEC)=-137.104 | | E(CDIH)=2.891 E(NOE )=54.475 E(PLAN)=17.051 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 7500 steps ----------------------- | E(kin)+E(total)=24.758 E(kin)=15.982 temperature=7.920 | | Etotal =21.751 grad(E)=1.574 E(BOND)=10.421 E(ANGL)=12.878 | | E(DIHE)=0.000 E(IMPR)=7.015 E(VDW )=6.183 E(ELEC)=9.814 | | E(CDIH)=1.671 E(NOE )=6.914 E(PLAN)=2.255 | ------------------------------------------------------------------------------- NBONDS: found 64013 intra-atom interactions NBONDS: found 64095 intra-atom interactions NBONDS: found 64083 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -H3' " only 1.49 A apart NBONDS: found 64108 intra-atom interactions NBONDS: found 64095 intra-atom interactions NBONDS: found 64090 intra-atom interactions NBONDS: found 64040 intra-atom interactions %atoms "A -8 -CYT -HO2'" and "A -9 -URI -H5' " only 1.48 A apart NBONDS: found 64003 intra-atom interactions NBONDS: found 63920 intra-atom interactions NBONDS: found 63925 intra-atom interactions --------------- step= 7750 at 3.87500 ps -------------------------------- | E(kin)+E(total)=895.762 E(kin)=620.323 temperature=307.396 | | Etotal =275.439 grad(E)=63.352 E(BOND)=203.103 E(ANGL)=331.921 | | E(DIHE)=0.000 E(IMPR)=87.785 E(VDW )=-271.626 E(ELEC)=-136.852 | | E(CDIH)=0.024 E(NOE )=46.858 E(PLAN)=14.226 | ------------------------------------------------------------------------------- NBONDS: found 63942 intra-atom interactions NBONDS: found 63889 intra-atom interactions NBONDS: found 63860 intra-atom interactions NBONDS: found 63821 intra-atom interactions NBONDS: found 63791 intra-atom interactions NBONDS: found 63809 intra-atom interactions NBONDS: found 63830 intra-atom interactions NBONDS: found 63833 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -H3' " only 1.47 A apart NBONDS: found 63811 intra-atom interactions NBONDS: found 63739 intra-atom interactions --------------- step= 8000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=885.419 E(kin)=614.150 temperature=304.337 | | Etotal =271.269 grad(E)=65.653 E(BOND)=201.064 E(ANGL)=318.544 | | E(DIHE)=0.000 E(IMPR)=105.160 E(VDW )=-278.522 E(ELEC)=-142.667 | | E(CDIH)=4.108 E(NOE )=43.601 E(PLAN)=19.981 | ------------------------------------------------------------------------------- NBONDS: found 63685 intra-atom interactions NBONDS: found 63677 intra-atom interactions NBONDS: found 63707 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -H3' " only 1.44 A apart NBONDS: found 63753 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -H3' " only 1.39 A apart NBONDS: found 63733 intra-atom interactions NBONDS: found 63719 intra-atom interactions NBONDS: found 63744 intra-atom interactions NBONDS: found 63710 intra-atom interactions NBONDS: found 63680 intra-atom interactions --------------- step= 8250 at 4.12500 ps -------------------------------- | E(kin)+E(total)=880.374 E(kin)=598.659 temperature=296.661 | | Etotal =281.715 grad(E)=64.246 E(BOND)=207.123 E(ANGL)=321.004 | | E(DIHE)=0.000 E(IMPR)=97.739 E(VDW )=-271.944 E(ELEC)=-141.672 | | E(CDIH)=0.350 E(NOE )=48.402 E(PLAN)=20.713 | ------------------------------------------------------------------------------- NBONDS: found 63687 intra-atom interactions NBONDS: found 63649 intra-atom interactions NBONDS: found 63711 intra-atom interactions NBONDS: found 63719 intra-atom interactions NBONDS: found 63757 intra-atom interactions NBONDS: found 63758 intra-atom interactions NBONDS: found 63709 intra-atom interactions NBONDS: found 63739 intra-atom interactions NBONDS: found 63737 intra-atom interactions NBONDS: found 63794 intra-atom interactions --------------- step= 8500 at 4.25000 ps -------------------------------- | E(kin)+E(total)=906.793 E(kin)=613.415 temperature=303.973 | | Etotal =293.378 grad(E)=64.555 E(BOND)=206.273 E(ANGL)=329.384 | | E(DIHE)=0.000 E(IMPR)=88.551 E(VDW )=-260.779 E(ELEC)=-130.974 | | E(CDIH)=1.091 E(NOE )=39.764 E(PLAN)=20.069 | ------------------------------------------------------------------------------- NBONDS: found 63807 intra-atom interactions NBONDS: found 63894 intra-atom interactions NBONDS: found 63895 intra-atom interactions NBONDS: found 63908 intra-atom interactions %atoms "A -8 -CYT -HO2'" and "A -9 -URI -H5' " only 1.48 A apart NBONDS: found 63880 intra-atom interactions NBONDS: found 63895 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -H3' " only 1.43 A apart NBONDS: found 63907 intra-atom interactions NBONDS: found 63900 intra-atom interactions NBONDS: found 63911 intra-atom interactions NBONDS: found 63967 intra-atom interactions --------------- step= 8750 at 4.37500 ps -------------------------------- | E(kin)+E(total)=906.886 E(kin)=596.111 temperature=295.398 | | Etotal =310.776 grad(E)=66.243 E(BOND)=216.725 E(ANGL)=335.292 | | E(DIHE)=0.000 E(IMPR)=95.461 E(VDW )=-273.199 E(ELEC)=-140.563 | | E(CDIH)=0.259 E(NOE )=57.730 E(PLAN)=19.070 | ------------------------------------------------------------------------------- NBONDS: found 64020 intra-atom interactions NBONDS: found 64063 intra-atom interactions NBONDS: found 64169 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -H3' " only 1.47 A apart NBONDS: found 64209 intra-atom interactions NBONDS: found 64218 intra-atom interactions NBONDS: found 64254 intra-atom interactions NBONDS: found 64279 intra-atom interactions NBONDS: found 64309 intra-atom interactions --------------- step= 9000 at 4.50000 ps -------------------------------- | E(kin)+E(total)=905.247 E(kin)=603.935 temperature=299.275 | | Etotal =301.312 grad(E)=66.232 E(BOND)=212.555 E(ANGL)=334.115 | | E(DIHE)=0.000 E(IMPR)=91.187 E(VDW )=-275.127 E(ELEC)=-137.682 | | E(CDIH)=3.377 E(NOE )=60.509 E(PLAN)=12.378 | ------------------------------------------------------------------------------- NBONDS: found 64318 intra-atom interactions NBONDS: found 64346 intra-atom interactions NBONDS: found 64292 intra-atom interactions NBONDS: found 64280 intra-atom interactions NBONDS: found 64337 intra-atom interactions NBONDS: found 64259 intra-atom interactions %atoms "A -9 -URI -O2' " and "A -10 -CYT -H3' " only 1.47 A apart NBONDS: found 64351 intra-atom interactions --------------- step= 9250 at 4.62500 ps -------------------------------- | E(kin)+E(total)=907.339 E(kin)=610.637 temperature=302.596 | | Etotal =296.702 grad(E)=65.932 E(BOND)=210.216 E(ANGL)=334.790 | | E(DIHE)=0.000 E(IMPR)=94.857 E(VDW )=-267.060 E(ELEC)=-137.473 | | E(CDIH)=1.500 E(NOE )=41.403 E(PLAN)=18.469 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -O2' " and "A -10 -CYT -H3' " only 1.43 A apart %atoms "A -9 -URI -HO2'" and "A -10 -CYT -H3' " only 1.45 A apart NBONDS: found 64436 intra-atom interactions %atoms "A -9 -URI -O2' " and "A -10 -CYT -H3' " only 1.45 A apart NBONDS: found 64442 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -H3' " only 1.50 A apart NBONDS: found 64450 intra-atom interactions NBONDS: found 64440 intra-atom interactions NBONDS: found 64430 intra-atom interactions NBONDS: found 64473 intra-atom interactions NBONDS: found 64560 intra-atom interactions NBONDS: found 64581 intra-atom interactions --------------- step= 9500 at 4.75000 ps -------------------------------- | E(kin)+E(total)=918.651 E(kin)=602.762 temperature=298.694 | | Etotal =315.889 grad(E)=66.921 E(BOND)=215.241 E(ANGL)=358.234 | | E(DIHE)=0.000 E(IMPR)=92.619 E(VDW )=-269.783 E(ELEC)=-150.105 | | E(CDIH)=1.802 E(NOE )=53.844 E(PLAN)=14.037 | ------------------------------------------------------------------------------- NBONDS: found 64680 intra-atom interactions NBONDS: found 64722 intra-atom interactions NBONDS: found 64682 intra-atom interactions NBONDS: found 64663 intra-atom interactions NBONDS: found 64626 intra-atom interactions NBONDS: found 64681 intra-atom interactions NBONDS: found 64713 intra-atom interactions NBONDS: found 64764 intra-atom interactions --------------- step= 9750 at 4.87500 ps -------------------------------- | E(kin)+E(total)=913.965 E(kin)=621.062 temperature=307.762 | | Etotal =292.902 grad(E)=64.454 E(BOND)=196.518 E(ANGL)=344.592 | | E(DIHE)=0.000 E(IMPR)=88.225 E(VDW )=-272.841 E(ELEC)=-145.134 | | E(CDIH)=3.080 E(NOE )=58.065 E(PLAN)=20.397 | ------------------------------------------------------------------------------- NBONDS: found 64823 intra-atom interactions NBONDS: found 64866 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -H3' " only 1.48 A apart NBONDS: found 64865 intra-atom interactions NBONDS: found 64903 intra-atom interactions NBONDS: found 64865 intra-atom interactions NBONDS: found 64797 intra-atom interactions NBONDS: found 64748 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -H3' " only 1.47 A apart NBONDS: found 64670 intra-atom interactions NBONDS: found 64615 intra-atom interactions --------------- step= 10000 at 5.00000 ps -------------------------------- | E(kin)+E(total)=916.750 E(kin)=627.364 temperature=310.885 | | Etotal =289.387 grad(E)=64.687 E(BOND)=199.191 E(ANGL)=352.529 | | E(DIHE)=0.000 E(IMPR)=83.403 E(VDW )=-277.533 E(ELEC)=-131.163 | | E(CDIH)=1.676 E(NOE )=44.840 E(PLAN)=16.445 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=904.698 E(kin)=605.524 temperature=300.063 | | Etotal =299.173 grad(E)=66.097 E(BOND)=207.908 E(ANGL)=338.856 | | E(DIHE)=0.000 E(IMPR)=92.758 E(VDW )=-269.529 E(ELEC)=-140.169 | | E(CDIH)=2.544 E(NOE )=50.618 E(PLAN)=16.188 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=12.039 E(kin)=12.547 temperature=6.217 | | Etotal =16.898 grad(E)=1.420 E(BOND)=9.820 E(ANGL)=12.147 | | E(DIHE)=0.000 E(IMPR)=6.769 E(VDW )=4.817 E(ELEC)=4.891 | | E(CDIH)=1.556 E(NOE )=6.428 E(PLAN)=2.510 | ------------------------------------------------------------------------------- --------------- averages for last 10000 steps ----------------------------- | E(kin)+E(total)=900.166 E(kin)=604.949 temperature=299.778 | | Etotal =295.217 grad(E)=65.220 E(BOND)=204.663 E(ANGL)=336.518 | | E(DIHE)=0.000 E(IMPR)=90.187 E(VDW )=-271.431 E(ELEC)=-137.870 | | E(CDIH)=2.804 E(NOE )=53.511 E(PLAN)=16.835 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 10000 steps ----------------------- | E(kin)+E(total)=22.424 E(kin)=15.200 temperature=7.532 | | Etotal =20.771 grad(E)=1.618 E(BOND)=10.444 E(ANGL)=12.771 | | E(DIHE)=0.000 E(IMPR)=7.111 E(VDW )=5.973 E(ELEC)=8.943 | | E(CDIH)=1.650 E(NOE )=6.998 E(PLAN)=2.352 | ------------------------------------------------------------------------------- NBONDS: found 64592 intra-atom interactions NBONDS: found 64550 intra-atom interactions NBONDS: found 64533 intra-atom interactions NBONDS: found 64482 intra-atom interactions NBONDS: found 64419 intra-atom interactions NBONDS: found 64381 intra-atom interactions NBONDS: found 64360 intra-atom interactions NBONDS: found 64298 intra-atom interactions NBONDS: found 64268 intra-atom interactions --------------- step= 10250 at 5.12500 ps -------------------------------- | E(kin)+E(total)=887.251 E(kin)=622.888 temperature=308.667 | | Etotal =264.363 grad(E)=64.767 E(BOND)=203.344 E(ANGL)=322.319 | | E(DIHE)=0.000 E(IMPR)=89.641 E(VDW )=-276.666 E(ELEC)=-145.736 | | E(CDIH)=1.566 E(NOE )=56.038 E(PLAN)=13.856 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -HO2'" and "A -10 -CYT -H3' " only 1.48 A apart NBONDS: found 64235 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -H3' " only 1.48 A apart NBONDS: found 64207 intra-atom interactions NBONDS: found 64099 intra-atom interactions NBONDS: found 63935 intra-atom interactions NBONDS: found 63870 intra-atom interactions NBONDS: found 63883 intra-atom interactions NBONDS: found 63871 intra-atom interactions --------------- step= 10500 at 5.25000 ps -------------------------------- | E(kin)+E(total)=904.467 E(kin)=621.454 temperature=307.956 | | Etotal =283.013 grad(E)=65.190 E(BOND)=214.571 E(ANGL)=328.127 | | E(DIHE)=0.000 E(IMPR)=89.778 E(VDW )=-273.152 E(ELEC)=-135.247 | | E(CDIH)=2.970 E(NOE )=40.175 E(PLAN)=15.792 | ------------------------------------------------------------------------------- NBONDS: found 63813 intra-atom interactions NBONDS: found 63778 intra-atom interactions NBONDS: found 63753 intra-atom interactions NBONDS: found 63819 intra-atom interactions NBONDS: found 63789 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -H3' " only 1.41 A apart NBONDS: found 63738 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -H3' " only 1.47 A apart NBONDS: found 63707 intra-atom interactions --------------- step= 10750 at 5.37500 ps -------------------------------- | E(kin)+E(total)=912.440 E(kin)=614.458 temperature=304.490 | | Etotal =297.982 grad(E)=68.254 E(BOND)=211.617 E(ANGL)=337.824 | | E(DIHE)=0.000 E(IMPR)=84.676 E(VDW )=-268.954 E(ELEC)=-139.610 | | E(CDIH)=2.879 E(NOE )=54.024 E(PLAN)=15.527 | ------------------------------------------------------------------------------- NBONDS: found 63692 intra-atom interactions NBONDS: found 63630 intra-atom interactions NBONDS: found 63629 intra-atom interactions NBONDS: found 63626 intra-atom interactions NBONDS: found 63620 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -H3' " only 1.49 A apart NBONDS: found 63633 intra-atom interactions NBONDS: found 63716 intra-atom interactions --------------- step= 11000 at 5.50000 ps -------------------------------- | E(kin)+E(total)=904.347 E(kin)=617.364 temperature=305.930 | | Etotal =286.983 grad(E)=65.659 E(BOND)=209.495 E(ANGL)=342.982 | | E(DIHE)=0.000 E(IMPR)=84.919 E(VDW )=-267.431 E(ELEC)=-145.023 | | E(CDIH)=5.425 E(NOE )=38.797 E(PLAN)=17.819 | ------------------------------------------------------------------------------- NBONDS: found 63734 intra-atom interactions NBONDS: found 63675 intra-atom interactions NBONDS: found 63673 intra-atom interactions NBONDS: found 63662 intra-atom interactions NBONDS: found 63666 intra-atom interactions NBONDS: found 63729 intra-atom interactions NBONDS: found 63672 intra-atom interactions --------------- step= 11250 at 5.62500 ps -------------------------------- | E(kin)+E(total)=913.810 E(kin)=607.907 temperature=301.244 | | Etotal =305.903 grad(E)=67.067 E(BOND)=219.651 E(ANGL)=342.590 | | E(DIHE)=0.000 E(IMPR)=95.523 E(VDW )=-273.959 E(ELEC)=-138.799 | | E(CDIH)=2.612 E(NOE )=44.511 E(PLAN)=13.773 | ------------------------------------------------------------------------------- NBONDS: found 63696 intra-atom interactions NBONDS: found 63798 intra-atom interactions NBONDS: found 63827 intra-atom interactions NBONDS: found 63901 intra-atom interactions NBONDS: found 63933 intra-atom interactions NBONDS: found 63874 intra-atom interactions --------------- step= 11500 at 5.75000 ps -------------------------------- | E(kin)+E(total)=913.563 E(kin)=609.485 temperature=302.025 | | Etotal =304.078 grad(E)=67.794 E(BOND)=217.661 E(ANGL)=333.602 | | E(DIHE)=0.000 E(IMPR)=105.604 E(VDW )=-270.944 E(ELEC)=-148.383 | | E(CDIH)=6.116 E(NOE )=43.482 E(PLAN)=16.939 | ------------------------------------------------------------------------------- NBONDS: found 63772 intra-atom interactions NBONDS: found 63678 intra-atom interactions NBONDS: found 63580 intra-atom interactions NBONDS: found 63518 intra-atom interactions NBONDS: found 63511 intra-atom interactions NBONDS: found 63484 intra-atom interactions NBONDS: found 63547 intra-atom interactions --------------- step= 11750 at 5.87500 ps -------------------------------- | E(kin)+E(total)=897.319 E(kin)=609.865 temperature=302.214 | | Etotal =287.453 grad(E)=65.961 E(BOND)=205.387 E(ANGL)=327.345 | | E(DIHE)=0.000 E(IMPR)=108.689 E(VDW )=-279.869 E(ELEC)=-144.186 | | E(CDIH)=2.926 E(NOE )=49.887 E(PLAN)=17.275 | ------------------------------------------------------------------------------- NBONDS: found 63645 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -H3' " only 1.43 A apart NBONDS: found 63795 intra-atom interactions NBONDS: found 63847 intra-atom interactions NBONDS: found 63930 intra-atom interactions NBONDS: found 63927 intra-atom interactions NBONDS: found 63919 intra-atom interactions --------------- step= 12000 at 6.00000 ps -------------------------------- | E(kin)+E(total)=900.534 E(kin)=586.343 temperature=290.558 | | Etotal =314.191 grad(E)=67.252 E(BOND)=203.874 E(ANGL)=362.786 | | E(DIHE)=0.000 E(IMPR)=97.754 E(VDW )=-278.444 E(ELEC)=-147.665 | | E(CDIH)=2.640 E(NOE )=59.645 E(PLAN)=13.599 | ------------------------------------------------------------------------------- NBONDS: found 63891 intra-atom interactions NBONDS: found 63884 intra-atom interactions NBONDS: found 63848 intra-atom interactions NBONDS: found 63830 intra-atom interactions NBONDS: found 63822 intra-atom interactions NBONDS: found 63762 intra-atom interactions --------------- step= 12250 at 6.12500 ps -------------------------------- | E(kin)+E(total)=909.798 E(kin)=607.347 temperature=300.966 | | Etotal =302.451 grad(E)=66.553 E(BOND)=213.046 E(ANGL)=351.885 | | E(DIHE)=0.000 E(IMPR)=93.507 E(VDW )=-275.828 E(ELEC)=-140.680 | | E(CDIH)=3.024 E(NOE )=40.006 E(PLAN)=17.491 | ------------------------------------------------------------------------------- NBONDS: found 63766 intra-atom interactions NBONDS: found 63752 intra-atom interactions NBONDS: found 63794 intra-atom interactions NBONDS: found 63839 intra-atom interactions NBONDS: found 63949 intra-atom interactions NBONDS: found 63974 intra-atom interactions NBONDS: found 64069 intra-atom interactions --------------- step= 12500 at 6.25000 ps -------------------------------- | E(kin)+E(total)=898.211 E(kin)=630.894 temperature=312.634 | | Etotal =267.317 grad(E)=64.443 E(BOND)=205.030 E(ANGL)=306.589 | | E(DIHE)=0.000 E(IMPR)=94.144 E(VDW )=-257.264 E(ELEC)=-141.350 | | E(CDIH)=2.382 E(NOE )=38.634 E(PLAN)=19.153 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=904.542 E(kin)=605.564 temperature=300.082 | | Etotal =298.978 grad(E)=66.805 E(BOND)=208.887 E(ANGL)=340.133 | | E(DIHE)=0.000 E(IMPR)=95.478 E(VDW )=-271.699 E(ELEC)=-141.356 | | E(CDIH)=2.843 E(NOE )=48.701 E(PLAN)=15.991 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=10.517 E(kin)=12.242 temperature=6.066 | | Etotal =15.753 grad(E)=1.379 E(BOND)=9.392 E(ANGL)=11.757 | | E(DIHE)=0.000 E(IMPR)=6.532 E(VDW )=6.046 E(ELEC)=4.948 | | E(CDIH)=1.656 E(NOE )=6.190 E(PLAN)=1.858 | ------------------------------------------------------------------------------- --------------- averages for last 12500 steps ----------------------------- | E(kin)+E(total)=901.041 E(kin)=605.072 temperature=299.839 | | Etotal =295.969 grad(E)=65.537 E(BOND)=205.508 E(ANGL)=337.241 | | E(DIHE)=0.000 E(IMPR)=91.245 E(VDW )=-271.485 E(ELEC)=-138.567 | | E(CDIH)=2.812 E(NOE )=52.549 E(PLAN)=16.666 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 12500 steps ----------------------- | E(kin)+E(total)=20.675 E(kin)=14.658 temperature=7.264 | | Etotal =19.926 grad(E)=1.696 E(BOND)=10.381 E(ANGL)=12.657 | | E(DIHE)=0.000 E(IMPR)=7.312 E(VDW )=5.989 E(ELEC)=8.416 | | E(CDIH)=1.652 E(NOE )=7.109 E(PLAN)=2.286 | ------------------------------------------------------------------------------- NBONDS: found 64076 intra-atom interactions NBONDS: found 64069 intra-atom interactions NBONDS: found 64059 intra-atom interactions NBONDS: found 64017 intra-atom interactions NBONDS: found 64014 intra-atom interactions NBONDS: found 64063 intra-atom interactions NBONDS: found 64114 intra-atom interactions --------------- step= 12750 at 6.37500 ps -------------------------------- | E(kin)+E(total)=896.327 E(kin)=588.100 temperature=291.428 | | Etotal =308.227 grad(E)=68.228 E(BOND)=215.739 E(ANGL)=346.007 | | E(DIHE)=0.000 E(IMPR)=101.300 E(VDW )=-274.574 E(ELEC)=-146.738 | | E(CDIH)=2.723 E(NOE )=47.279 E(PLAN)=16.491 | ------------------------------------------------------------------------------- NBONDS: found 64174 intra-atom interactions NBONDS: found 64206 intra-atom interactions NBONDS: found 64243 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -H3' " only 1.48 A apart NBONDS: found 64309 intra-atom interactions NBONDS: found 64400 intra-atom interactions NBONDS: found 64565 intra-atom interactions --------------- step= 13000 at 6.50000 ps -------------------------------- | E(kin)+E(total)=910.138 E(kin)=596.932 temperature=295.805 | | Etotal =313.206 grad(E)=66.216 E(BOND)=221.366 E(ANGL)=343.472 | | E(DIHE)=0.000 E(IMPR)=105.583 E(VDW )=-284.577 E(ELEC)=-141.274 | | E(CDIH)=0.552 E(NOE )=53.069 E(PLAN)=15.014 | ------------------------------------------------------------------------------- NBONDS: found 64650 intra-atom interactions NBONDS: found 64739 intra-atom interactions NBONDS: found 64840 intra-atom interactions NBONDS: found 64926 intra-atom interactions NBONDS: found 64914 intra-atom interactions NBONDS: found 64874 intra-atom interactions --------------- step= 13250 at 6.62500 ps -------------------------------- | E(kin)+E(total)=891.556 E(kin)=628.820 temperature=311.607 | | Etotal =262.736 grad(E)=65.050 E(BOND)=192.084 E(ANGL)=337.358 | | E(DIHE)=0.000 E(IMPR)=91.948 E(VDW )=-280.895 E(ELEC)=-146.049 | | E(CDIH)=4.343 E(NOE )=46.815 E(PLAN)=17.130 | ------------------------------------------------------------------------------- NBONDS: found 64830 intra-atom interactions NBONDS: found 64832 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -H3' " only 1.49 A apart NBONDS: found 64839 intra-atom interactions NBONDS: found 64837 intra-atom interactions NBONDS: found 64890 intra-atom interactions %atoms "A -12 -URI -HO2'" and "A -13 -ADE -O5' " only 1.50 A apart NBONDS: found 64862 intra-atom interactions NBONDS: found 64859 intra-atom interactions --------------- step= 13500 at 6.75000 ps -------------------------------- | E(kin)+E(total)=911.060 E(kin)=602.304 temperature=298.467 | | Etotal =308.757 grad(E)=67.724 E(BOND)=220.034 E(ANGL)=360.892 | | E(DIHE)=0.000 E(IMPR)=88.555 E(VDW )=-265.953 E(ELEC)=-154.175 | | E(CDIH)=1.224 E(NOE )=42.920 E(PLAN)=15.260 | ------------------------------------------------------------------------------- NBONDS: found 64785 intra-atom interactions NBONDS: found 64723 intra-atom interactions NBONDS: found 64674 intra-atom interactions NBONDS: found 64698 intra-atom interactions NBONDS: found 64736 intra-atom interactions NBONDS: found 64805 intra-atom interactions %atoms "A -12 -URI -HO2'" and "A -13 -ADE -H5' " only 1.45 A apart NBONDS: found 64862 intra-atom interactions NBONDS: found 64844 intra-atom interactions NBONDS: found 64903 intra-atom interactions --------------- step= 13750 at 6.87500 ps -------------------------------- | E(kin)+E(total)=907.085 E(kin)=604.049 temperature=299.332 | | Etotal =303.036 grad(E)=66.672 E(BOND)=215.086 E(ANGL)=338.414 | | E(DIHE)=0.000 E(IMPR)=87.273 E(VDW )=-279.597 E(ELEC)=-133.657 | | E(CDIH)=5.036 E(NOE )=52.004 E(PLAN)=18.478 | ------------------------------------------------------------------------------- NBONDS: found 64972 intra-atom interactions NBONDS: found 64948 intra-atom interactions NBONDS: found 64945 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -H3' " only 1.44 A apart NBONDS: found 65019 intra-atom interactions NBONDS: found 65078 intra-atom interactions NBONDS: found 65032 intra-atom interactions %atoms "A -12 -URI -HO2'" and "A -13 -ADE -H8 " only 1.47 A apart NBONDS: found 64982 intra-atom interactions NBONDS: found 65003 intra-atom interactions NBONDS: found 65007 intra-atom interactions NBONDS: found 65017 intra-atom interactions --------------- step= 14000 at 7.00000 ps -------------------------------- | E(kin)+E(total)=887.101 E(kin)=590.036 temperature=292.388 | | Etotal =297.065 grad(E)=65.941 E(BOND)=210.122 E(ANGL)=339.490 | | E(DIHE)=0.000 E(IMPR)=94.022 E(VDW )=-276.105 E(ELEC)=-143.739 | | E(CDIH)=4.286 E(NOE )=51.656 E(PLAN)=17.332 | ------------------------------------------------------------------------------- NBONDS: found 65017 intra-atom interactions NBONDS: found 65000 intra-atom interactions %atoms "A -12 -URI -HO2'" and "A -13 -ADE -H8 " only 1.48 A apart NBONDS: found 65070 intra-atom interactions NBONDS: found 65117 intra-atom interactions NBONDS: found 65090 intra-atom interactions NBONDS: found 65140 intra-atom interactions NBONDS: found 65140 intra-atom interactions --------------- step= 14250 at 7.12500 ps -------------------------------- | E(kin)+E(total)=893.799 E(kin)=608.562 temperature=301.568 | | Etotal =285.237 grad(E)=65.537 E(BOND)=213.489 E(ANGL)=330.448 | | E(DIHE)=0.000 E(IMPR)=89.346 E(VDW )=-272.864 E(ELEC)=-149.756 | | E(CDIH)=7.682 E(NOE )=50.129 E(PLAN)=16.762 | ------------------------------------------------------------------------------- NBONDS: found 65222 intra-atom interactions %atoms "A -12 -URI -HO2'" and "A -13 -ADE -H8 " only 1.46 A apart NBONDS: found 65214 intra-atom interactions %atoms "A -12 -URI -HO2'" and "A -13 -ADE -H5' " only 1.49 A apart %atoms "A -13 -ADE -HO2'" and "A -14 -ADE -H5' " only 1.48 A apart NBONDS: found 65211 intra-atom interactions NBONDS: found 65149 intra-atom interactions NBONDS: found 65139 intra-atom interactions NBONDS: found 65109 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -H3' " only 1.42 A apart NBONDS: found 65107 intra-atom interactions NBONDS: found 65060 intra-atom interactions --------------- step= 14500 at 7.25000 ps -------------------------------- | E(kin)+E(total)=908.444 E(kin)=613.914 temperature=304.220 | | Etotal =294.530 grad(E)=65.713 E(BOND)=216.678 E(ANGL)=347.546 | | E(DIHE)=0.000 E(IMPR)=86.907 E(VDW )=-273.664 E(ELEC)=-148.534 | | E(CDIH)=5.004 E(NOE )=45.879 E(PLAN)=14.713 | ------------------------------------------------------------------------------- NBONDS: found 65039 intra-atom interactions %atoms "A -13 -ADE -HO2'" and "A -14 -ADE -H5' " only 1.49 A apart NBONDS: found 65019 intra-atom interactions NBONDS: found 65000 intra-atom interactions NBONDS: found 65000 intra-atom interactions NBONDS: found 64974 intra-atom interactions --------------- step= 14750 at 7.37500 ps -------------------------------- | E(kin)+E(total)=920.850 E(kin)=588.416 temperature=291.585 | | Etotal =332.433 grad(E)=67.285 E(BOND)=223.638 E(ANGL)=356.907 | | E(DIHE)=0.000 E(IMPR)=96.967 E(VDW )=-275.216 E(ELEC)=-137.752 | | E(CDIH)=1.973 E(NOE )=46.377 E(PLAN)=19.539 | ------------------------------------------------------------------------------- %atoms "A -12 -URI -HO2'" and "A -13 -ADE -H8 " only 1.48 A apart NBONDS: found 64864 intra-atom interactions %atoms "A -12 -URI -HO2'" and "A -13 -ADE -H8 " only 1.43 A apart NBONDS: found 64884 intra-atom interactions NBONDS: found 64868 intra-atom interactions NBONDS: found 64860 intra-atom interactions NBONDS: found 64838 intra-atom interactions NBONDS: found 64845 intra-atom interactions NBONDS: found 64875 intra-atom interactions %atoms "A -12 -URI -HO2'" and "A -13 -ADE -H5' " only 1.49 A apart NBONDS: found 64910 intra-atom interactions NBONDS: found 64940 intra-atom interactions --------------- step= 15000 at 7.50000 ps -------------------------------- | E(kin)+E(total)=902.715 E(kin)=614.414 temperature=304.468 | | Etotal =288.301 grad(E)=67.440 E(BOND)=202.460 E(ANGL)=357.145 | | E(DIHE)=0.000 E(IMPR)=82.990 E(VDW )=-277.951 E(ELEC)=-142.457 | | E(CDIH)=0.971 E(NOE )=49.059 E(PLAN)=16.083 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=903.238 E(kin)=605.456 temperature=300.029 | | Etotal =297.783 grad(E)=66.851 E(BOND)=212.759 E(ANGL)=343.341 | | E(DIHE)=0.000 E(IMPR)=93.001 E(VDW )=-276.568 E(ELEC)=-144.403 | | E(CDIH)=2.919 E(NOE )=50.231 E(PLAN)=16.503 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=10.468 E(kin)=12.574 temperature=6.231 | | Etotal =15.916 grad(E)=1.432 E(BOND)=10.110 E(ANGL)=10.890 | | E(DIHE)=0.000 E(IMPR)=6.148 E(VDW )=5.319 E(ELEC)=4.544 | | E(CDIH)=1.790 E(NOE )=5.789 E(PLAN)=1.722 | ------------------------------------------------------------------------------- --------------- averages for last 15000 steps ----------------------------- | E(kin)+E(total)=901.407 E(kin)=605.136 temperature=299.870 | | Etotal =296.271 grad(E)=65.756 E(BOND)=206.716 E(ANGL)=338.258 | | E(DIHE)=0.000 E(IMPR)=91.538 E(VDW )=-272.332 E(ELEC)=-139.540 | | E(CDIH)=2.830 E(NOE )=52.162 E(PLAN)=16.639 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 15000 steps ----------------------- | E(kin)+E(total)=19.368 E(kin)=14.332 temperature=7.102 | | Etotal =19.327 grad(E)=1.726 E(BOND)=10.683 E(ANGL)=12.587 | | E(DIHE)=0.000 E(IMPR)=7.161 E(VDW )=6.180 E(ELEC)=8.197 | | E(CDIH)=1.676 E(NOE )=6.960 E(PLAN)=2.203 | ------------------------------------------------------------------------------- NBONDS: found 64926 intra-atom interactions NBONDS: found 64913 intra-atom interactions NBONDS: found 64951 intra-atom interactions NBONDS: found 64990 intra-atom interactions NBONDS: found 64997 intra-atom interactions NBONDS: found 64965 intra-atom interactions NBONDS: found 64883 intra-atom interactions --------------- step= 15250 at 7.62500 ps -------------------------------- | E(kin)+E(total)=904.591 E(kin)=617.166 temperature=305.832 | | Etotal =287.425 grad(E)=65.508 E(BOND)=219.493 E(ANGL)=332.140 | | E(DIHE)=0.000 E(IMPR)=93.394 E(VDW )=-278.170 E(ELEC)=-149.978 | | E(CDIH)=3.433 E(NOE )=51.767 E(PLAN)=15.346 | ------------------------------------------------------------------------------- NBONDS: found 64955 intra-atom interactions NBONDS: found 64840 intra-atom interactions NBONDS: found 64903 intra-atom interactions NBONDS: found 64846 intra-atom interactions NBONDS: found 64893 intra-atom interactions NBONDS: found 64909 intra-atom interactions --------------- step= 15500 at 7.75000 ps -------------------------------- | E(kin)+E(total)=904.602 E(kin)=610.892 temperature=302.723 | | Etotal =293.709 grad(E)=68.074 E(BOND)=225.668 E(ANGL)=337.900 | | E(DIHE)=0.000 E(IMPR)=99.903 E(VDW )=-275.911 E(ELEC)=-154.704 | | E(CDIH)=4.018 E(NOE )=37.705 E(PLAN)=19.130 | ------------------------------------------------------------------------------- NBONDS: found 64896 intra-atom interactions NBONDS: found 64850 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -H3' " only 1.41 A apart NBONDS: found 64790 intra-atom interactions NBONDS: found 64745 intra-atom interactions NBONDS: found 64725 intra-atom interactions NBONDS: found 64676 intra-atom interactions NBONDS: found 64635 intra-atom interactions --------------- step= 15750 at 7.87500 ps -------------------------------- | E(kin)+E(total)=904.975 E(kin)=619.669 temperature=307.072 | | Etotal =285.306 grad(E)=67.142 E(BOND)=215.741 E(ANGL)=326.808 | | E(DIHE)=0.000 E(IMPR)=97.535 E(VDW )=-282.604 E(ELEC)=-143.125 | | E(CDIH)=8.748 E(NOE )=47.426 E(PLAN)=14.780 | ------------------------------------------------------------------------------- NBONDS: found 64665 intra-atom interactions NBONDS: found 64704 intra-atom interactions NBONDS: found 64713 intra-atom interactions NBONDS: found 64655 intra-atom interactions NBONDS: found 64735 intra-atom interactions NBONDS: found 64813 intra-atom interactions --------------- step= 16000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=903.562 E(kin)=630.394 temperature=312.387 | | Etotal =273.168 grad(E)=68.001 E(BOND)=227.656 E(ANGL)=315.150 | | E(DIHE)=0.000 E(IMPR)=86.914 E(VDW )=-276.668 E(ELEC)=-142.798 | | E(CDIH)=3.943 E(NOE )=46.549 E(PLAN)=12.422 | ------------------------------------------------------------------------------- NBONDS: found 64867 intra-atom interactions NBONDS: found 64861 intra-atom interactions NBONDS: found 64810 intra-atom interactions NBONDS: found 64869 intra-atom interactions NBONDS: found 64778 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -13 -ADE -H61 " only 1.40 A apart NBONDS: found 64803 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -13 -ADE -H61 " only 1.48 A apart NBONDS: found 64768 intra-atom interactions NBONDS: found 64798 intra-atom interactions NBONDS: found 64855 intra-atom interactions --------------- step= 16250 at 8.12500 ps -------------------------------- | E(kin)+E(total)=908.626 E(kin)=594.158 temperature=294.430 | | Etotal =314.468 grad(E)=67.328 E(BOND)=216.959 E(ANGL)=358.246 | | E(DIHE)=0.000 E(IMPR)=100.048 E(VDW )=-276.019 E(ELEC)=-139.157 | | E(CDIH)=2.020 E(NOE )=38.700 E(PLAN)=13.670 | ------------------------------------------------------------------------------- NBONDS: found 64783 intra-atom interactions NBONDS: found 64766 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -H3' " only 1.48 A apart NBONDS: found 64733 intra-atom interactions NBONDS: found 64677 intra-atom interactions NBONDS: found 64513 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -H3' " only 1.48 A apart NBONDS: found 64366 intra-atom interactions --------------- step= 16500 at 8.25000 ps -------------------------------- | E(kin)+E(total)=895.533 E(kin)=596.800 temperature=295.739 | | Etotal =298.733 grad(E)=66.725 E(BOND)=221.079 E(ANGL)=337.717 | | E(DIHE)=0.000 E(IMPR)=85.235 E(VDW )=-268.877 E(ELEC)=-148.990 | | E(CDIH)=7.859 E(NOE )=51.918 E(PLAN)=12.792 | ------------------------------------------------------------------------------- NBONDS: found 64253 intra-atom interactions NBONDS: found 64181 intra-atom interactions NBONDS: found 63991 intra-atom interactions %atoms "A -12 -URI -HO2'" and "A -13 -ADE -H5' " only 1.49 A apart NBONDS: found 63927 intra-atom interactions NBONDS: found 63835 intra-atom interactions NBONDS: found 63781 intra-atom interactions NBONDS: found 63775 intra-atom interactions NBONDS: found 63754 intra-atom interactions --------------- step= 16750 at 8.37500 ps -------------------------------- | E(kin)+E(total)=917.469 E(kin)=587.674 temperature=291.217 | | Etotal =329.796 grad(E)=70.458 E(BOND)=229.769 E(ANGL)=361.175 | | E(DIHE)=0.000 E(IMPR)=95.701 E(VDW )=-265.897 E(ELEC)=-150.808 | | E(CDIH)=6.127 E(NOE )=36.606 E(PLAN)=17.124 | ------------------------------------------------------------------------------- NBONDS: found 63700 intra-atom interactions NBONDS: found 63675 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -13 -ADE -H61 " only 1.46 A apart NBONDS: found 63535 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -13 -ADE -H61 " only 1.39 A apart NBONDS: found 63494 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -H3' " only 1.45 A apart NBONDS: found 63442 intra-atom interactions NBONDS: found 63502 intra-atom interactions NBONDS: found 63501 intra-atom interactions --------------- step= 17000 at 8.50000 ps -------------------------------- | E(kin)+E(total)=919.309 E(kin)=581.830 temperature=288.321 | | Etotal =337.479 grad(E)=68.951 E(BOND)=237.928 E(ANGL)=364.325 | | E(DIHE)=0.000 E(IMPR)=93.573 E(VDW )=-281.416 E(ELEC)=-137.014 | | E(CDIH)=1.516 E(NOE )=42.974 E(PLAN)=15.593 | ------------------------------------------------------------------------------- NBONDS: found 63509 intra-atom interactions NBONDS: found 63522 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -H3' " only 1.47 A apart NBONDS: found 63531 intra-atom interactions NBONDS: found 63583 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -H3' " only 1.50 A apart NBONDS: found 63569 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -H3' " only 1.49 A apart NBONDS: found 63553 intra-atom interactions NBONDS: found 63544 intra-atom interactions NBONDS: found 63535 intra-atom interactions --------------- step= 17250 at 8.62500 ps -------------------------------- | E(kin)+E(total)=919.576 E(kin)=598.117 temperature=296.392 | | Etotal =321.459 grad(E)=69.083 E(BOND)=222.123 E(ANGL)=340.534 | | E(DIHE)=0.000 E(IMPR)=96.079 E(VDW )=-272.243 E(ELEC)=-143.372 | | E(CDIH)=2.389 E(NOE )=58.880 E(PLAN)=17.070 | ------------------------------------------------------------------------------- NBONDS: found 63536 intra-atom interactions NBONDS: found 63525 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -H3' " only 1.42 A apart NBONDS: found 63578 intra-atom interactions NBONDS: found 63643 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -H3' " only 1.48 A apart NBONDS: found 63657 intra-atom interactions NBONDS: found 63677 intra-atom interactions --------------- step= 17500 at 8.75000 ps -------------------------------- | E(kin)+E(total)=900.573 E(kin)=585.324 temperature=290.052 | | Etotal =315.249 grad(E)=71.440 E(BOND)=232.626 E(ANGL)=336.427 | | E(DIHE)=0.000 E(IMPR)=97.608 E(VDW )=-268.357 E(ELEC)=-150.854 | | E(CDIH)=1.833 E(NOE )=49.291 E(PLAN)=16.674 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=905.606 E(kin)=605.478 temperature=300.040 | | Etotal =300.128 grad(E)=68.311 E(BOND)=218.601 E(ANGL)=341.570 | | E(DIHE)=0.000 E(IMPR)=95.512 E(VDW )=-274.598 E(ELEC)=-146.573 | | E(CDIH)=3.074 E(NOE )=46.633 E(PLAN)=15.908 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=8.252 E(kin)=12.529 temperature=6.209 | | Etotal =14.500 grad(E)=1.478 E(BOND)=9.869 E(ANGL)=11.337 | | E(DIHE)=0.000 E(IMPR)=6.589 E(VDW )=4.354 E(ELEC)=5.192 | | E(CDIH)=1.829 E(NOE )=6.352 E(PLAN)=2.218 | ------------------------------------------------------------------------------- --------------- averages for last 17500 steps ----------------------------- | E(kin)+E(total)=902.007 E(kin)=605.185 temperature=299.895 | | Etotal =296.822 grad(E)=66.121 E(BOND)=208.414 E(ANGL)=338.731 | | E(DIHE)=0.000 E(IMPR)=92.105 E(VDW )=-272.656 E(ELEC)=-140.545 | | E(CDIH)=2.865 E(NOE )=51.373 E(PLAN)=16.535 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 17500 steps ----------------------- | E(kin)+E(total)=18.260 E(kin)=14.090 temperature=6.982 | | Etotal =18.763 grad(E)=1.914 E(BOND)=11.360 E(ANGL)=12.470 | | E(DIHE)=0.000 E(IMPR)=7.218 E(VDW )=6.006 E(ELEC)=8.216 | | E(CDIH)=1.701 E(NOE )=7.144 E(PLAN)=2.220 | ------------------------------------------------------------------------------- NBONDS: found 63742 intra-atom interactions NBONDS: found 63787 intra-atom interactions NBONDS: found 63801 intra-atom interactions NBONDS: found 63843 intra-atom interactions NBONDS: found 63915 intra-atom interactions NBONDS: found 63883 intra-atom interactions --------------- step= 17750 at 8.87500 ps -------------------------------- | E(kin)+E(total)=890.774 E(kin)=587.586 temperature=291.173 | | Etotal =303.189 grad(E)=70.081 E(BOND)=204.671 E(ANGL)=364.157 | | E(DIHE)=0.000 E(IMPR)=95.479 E(VDW )=-273.662 E(ELEC)=-155.587 | | E(CDIH)=4.432 E(NOE )=49.569 E(PLAN)=14.129 | ------------------------------------------------------------------------------- NBONDS: found 63897 intra-atom interactions NBONDS: found 63920 intra-atom interactions NBONDS: found 64056 intra-atom interactions NBONDS: found 64088 intra-atom interactions NBONDS: found 64084 intra-atom interactions NBONDS: found 64104 intra-atom interactions --------------- step= 18000 at 9.00000 ps -------------------------------- | E(kin)+E(total)=901.116 E(kin)=616.224 temperature=305.365 | | Etotal =284.892 grad(E)=66.525 E(BOND)=215.680 E(ANGL)=333.431 | | E(DIHE)=0.000 E(IMPR)=98.746 E(VDW )=-274.102 E(ELEC)=-152.204 | | E(CDIH)=4.888 E(NOE )=40.880 E(PLAN)=17.573 | ------------------------------------------------------------------------------- NBONDS: found 64082 intra-atom interactions NBONDS: found 64075 intra-atom interactions NBONDS: found 63991 intra-atom interactions NBONDS: found 63894 intra-atom interactions NBONDS: found 63861 intra-atom interactions NBONDS: found 63797 intra-atom interactions NBONDS: found 63808 intra-atom interactions --------------- step= 18250 at 9.12500 ps -------------------------------- | E(kin)+E(total)=894.688 E(kin)=602.145 temperature=298.388 | | Etotal =292.543 grad(E)=67.693 E(BOND)=224.468 E(ANGL)=332.262 | | E(DIHE)=0.000 E(IMPR)=90.297 E(VDW )=-275.339 E(ELEC)=-153.139 | | E(CDIH)=0.891 E(NOE )=54.595 E(PLAN)=18.507 | ------------------------------------------------------------------------------- NBONDS: found 63832 intra-atom interactions NBONDS: found 63941 intra-atom interactions NBONDS: found 64070 intra-atom interactions NBONDS: found 64145 intra-atom interactions NBONDS: found 64213 intra-atom interactions NBONDS: found 64209 intra-atom interactions NBONDS: found 64259 intra-atom interactions --------------- step= 18500 at 9.25000 ps -------------------------------- | E(kin)+E(total)=894.970 E(kin)=619.307 temperature=306.893 | | Etotal =275.663 grad(E)=68.061 E(BOND)=220.419 E(ANGL)=323.894 | | E(DIHE)=0.000 E(IMPR)=89.471 E(VDW )=-278.684 E(ELEC)=-149.849 | | E(CDIH)=3.560 E(NOE )=45.881 E(PLAN)=20.971 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -HO2'" and "A -10 -CYT -H3' " only 1.46 A apart NBONDS: found 64212 intra-atom interactions %atoms "A -8 -CYT -O2 " and "A -14 -ADE -H62 " only 1.47 A apart NBONDS: found 64161 intra-atom interactions NBONDS: found 64122 intra-atom interactions %atoms "A -8 -CYT -O2 " and "A -14 -ADE -H62 " only 1.47 A apart NBONDS: found 64138 intra-atom interactions %atoms "A -8 -CYT -O2 " and "A -14 -ADE -H62 " only 1.44 A apart NBONDS: found 64070 intra-atom interactions NBONDS: found 64038 intra-atom interactions NBONDS: found 64038 intra-atom interactions --------------- step= 18750 at 9.37500 ps -------------------------------- | E(kin)+E(total)=913.267 E(kin)=598.626 temperature=296.644 | | Etotal =314.640 grad(E)=69.026 E(BOND)=221.432 E(ANGL)=342.247 | | E(DIHE)=0.000 E(IMPR)=94.681 E(VDW )=-270.294 E(ELEC)=-144.997 | | E(CDIH)=2.737 E(NOE )=51.772 E(PLAN)=17.062 | ------------------------------------------------------------------------------- NBONDS: found 64068 intra-atom interactions NBONDS: found 64078 intra-atom interactions NBONDS: found 64144 intra-atom interactions NBONDS: found 64272 intra-atom interactions NBONDS: found 64442 intra-atom interactions --------------- step= 19000 at 9.50000 ps -------------------------------- | E(kin)+E(total)=906.370 E(kin)=596.597 temperature=295.639 | | Etotal =309.772 grad(E)=66.497 E(BOND)=207.074 E(ANGL)=359.399 | | E(DIHE)=0.000 E(IMPR)=99.323 E(VDW )=-271.201 E(ELEC)=-154.139 | | E(CDIH)=2.459 E(NOE )=50.509 E(PLAN)=16.348 | ------------------------------------------------------------------------------- NBONDS: found 64627 intra-atom interactions NBONDS: found 64652 intra-atom interactions NBONDS: found 64634 intra-atom interactions NBONDS: found 64647 intra-atom interactions --------------- step= 19250 at 9.62500 ps -------------------------------- | E(kin)+E(total)=916.117 E(kin)=590.020 temperature=292.380 | | Etotal =326.097 grad(E)=69.333 E(BOND)=219.868 E(ANGL)=377.640 | | E(DIHE)=0.000 E(IMPR)=81.576 E(VDW )=-279.319 E(ELEC)=-147.825 | | E(CDIH)=2.874 E(NOE )=53.797 E(PLAN)=17.486 | ------------------------------------------------------------------------------- NBONDS: found 64700 intra-atom interactions NBONDS: found 64778 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -H3' " only 1.40 A apart NBONDS: found 64868 intra-atom interactions NBONDS: found 64895 intra-atom interactions NBONDS: found 64966 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -H3' " only 1.50 A apart NBONDS: found 64998 intra-atom interactions --------------- step= 19500 at 9.75000 ps -------------------------------- | E(kin)+E(total)=917.423 E(kin)=611.768 temperature=303.157 | | Etotal =305.655 grad(E)=68.130 E(BOND)=202.135 E(ANGL)=360.508 | | E(DIHE)=0.000 E(IMPR)=91.883 E(VDW )=-269.272 E(ELEC)=-144.786 | | E(CDIH)=2.708 E(NOE )=48.986 E(PLAN)=13.493 | ------------------------------------------------------------------------------- NBONDS: found 64969 intra-atom interactions NBONDS: found 65013 intra-atom interactions NBONDS: found 65059 intra-atom interactions NBONDS: found 65050 intra-atom interactions NBONDS: found 64977 intra-atom interactions --------------- step= 19750 at 9.87500 ps -------------------------------- | E(kin)+E(total)=914.694 E(kin)=596.318 temperature=295.500 | | Etotal =318.376 grad(E)=68.297 E(BOND)=234.780 E(ANGL)=330.192 | | E(DIHE)=0.000 E(IMPR)=109.843 E(VDW )=-274.958 E(ELEC)=-147.134 | | E(CDIH)=1.006 E(NOE )=49.265 E(PLAN)=15.383 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -HO2'" and "A -10 -CYT -H3' " only 1.50 A apart NBONDS: found 64883 intra-atom interactions NBONDS: found 64848 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -H3' " only 1.46 A apart NBONDS: found 64786 intra-atom interactions NBONDS: found 64790 intra-atom interactions NBONDS: found 64737 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -H3' " only 1.47 A apart NBONDS: found 64702 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -H3' " only 1.39 A apart NBONDS: found 64727 intra-atom interactions --------------- step= 20000 at 10.00000 ps -------------------------------- | E(kin)+E(total)=910.088 E(kin)=578.827 temperature=286.833 | | Etotal =331.261 grad(E)=72.406 E(BOND)=228.267 E(ANGL)=360.067 | | E(DIHE)=0.000 E(IMPR)=105.146 E(VDW )=-279.867 E(ELEC)=-138.783 | | E(CDIH)=2.709 E(NOE )=38.496 E(PLAN)=15.227 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=904.899 E(kin)=605.453 temperature=300.027 | | Etotal =299.446 grad(E)=68.494 E(BOND)=217.083 E(ANGL)=343.991 | | E(DIHE)=0.000 E(IMPR)=94.432 E(VDW )=-274.621 E(ELEC)=-149.195 | | E(CDIH)=2.585 E(NOE )=49.204 E(PLAN)=15.967 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=8.115 E(kin)=13.006 temperature=6.445 | | Etotal =14.924 grad(E)=1.454 E(BOND)=10.057 E(ANGL)=11.112 | | E(DIHE)=0.000 E(IMPR)=6.664 E(VDW )=3.968 E(ELEC)=5.019 | | E(CDIH)=1.571 E(NOE )=5.596 E(PLAN)=2.199 | ------------------------------------------------------------------------------- --------------- averages for last 20000 steps ----------------------------- | E(kin)+E(total)=902.369 E(kin)=605.219 temperature=299.911 | | Etotal =297.150 grad(E)=66.418 E(BOND)=209.498 E(ANGL)=339.389 | | E(DIHE)=0.000 E(IMPR)=92.396 E(VDW )=-272.901 E(ELEC)=-141.626 | | E(CDIH)=2.830 E(NOE )=51.101 E(PLAN)=16.464 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 20000 steps ----------------------- | E(kin)+E(total)=17.346 E(kin)=13.959 temperature=6.917 | | Etotal =18.347 grad(E)=2.022 E(BOND)=11.566 E(ANGL)=12.431 | | E(DIHE)=0.000 E(IMPR)=7.192 E(VDW )=5.827 E(ELEC)=8.390 | | E(CDIH)=1.688 E(NOE )=7.006 E(PLAN)=2.225 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -HO2'" and "A -10 -CYT -H3' " only 1.47 A apart NBONDS: found 64734 intra-atom interactions NBONDS: found 64787 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -H3' " only 1.45 A apart NBONDS: found 64776 intra-atom interactions NBONDS: found 64755 intra-atom interactions NBONDS: found 64754 intra-atom interactions NBONDS: found 64736 intra-atom interactions NBONDS: found 64693 intra-atom interactions NBONDS: found 64688 intra-atom interactions --------------- step= 20250 at 10.12500 ps -------------------------------- | E(kin)+E(total)=906.239 E(kin)=596.239 temperature=295.462 | | Etotal =310.000 grad(E)=68.638 E(BOND)=231.781 E(ANGL)=329.693 | | E(DIHE)=0.000 E(IMPR)=96.376 E(VDW )=-277.226 E(ELEC)=-145.566 | | E(CDIH)=1.381 E(NOE )=55.924 E(PLAN)=17.637 | ------------------------------------------------------------------------------- NBONDS: found 64622 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -H3' " only 1.46 A apart NBONDS: found 64605 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -H3' " only 1.37 A apart NBONDS: found 64578 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -H3' " only 1.48 A apart NBONDS: found 64500 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -13 -ADE -H61 " only 1.50 A apart NBONDS: found 64464 intra-atom interactions NBONDS: found 64469 intra-atom interactions NBONDS: found 64407 intra-atom interactions NBONDS: found 64439 intra-atom interactions --------------- step= 20500 at 10.25000 ps -------------------------------- | E(kin)+E(total)=905.306 E(kin)=607.705 temperature=301.143 | | Etotal =297.601 grad(E)=67.581 E(BOND)=232.446 E(ANGL)=336.444 | | E(DIHE)=0.000 E(IMPR)=87.336 E(VDW )=-271.375 E(ELEC)=-145.637 | | E(CDIH)=4.354 E(NOE )=35.736 E(PLAN)=18.298 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -HO2'" and "A -10 -CYT -H3' " only 1.46 A apart %atoms "A -12 -URI -HO2'" and "A -13 -ADE -H8 " only 1.45 A apart NBONDS: found 64470 intra-atom interactions NBONDS: found 64507 intra-atom interactions NBONDS: found 64530 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -H3' " only 1.47 A apart %atoms "A -12 -URI -HO2'" and "A -13 -ADE -H5' " only 1.49 A apart NBONDS: found 64495 intra-atom interactions NBONDS: found 64422 intra-atom interactions NBONDS: found 64413 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -H3' " only 1.44 A apart NBONDS: found 64338 intra-atom interactions --------------- step= 20750 at 10.37500 ps -------------------------------- | E(kin)+E(total)=906.201 E(kin)=611.568 temperature=303.058 | | Etotal =294.633 grad(E)=68.032 E(BOND)=210.359 E(ANGL)=337.463 | | E(DIHE)=0.000 E(IMPR)=101.682 E(VDW )=-276.559 E(ELEC)=-139.975 | | E(CDIH)=4.755 E(NOE )=43.136 E(PLAN)=13.772 | ------------------------------------------------------------------------------- NBONDS: found 64314 intra-atom interactions NBONDS: found 64293 intra-atom interactions NBONDS: found 64257 intra-atom interactions NBONDS: found 64228 intra-atom interactions NBONDS: found 64127 intra-atom interactions NBONDS: found 64054 intra-atom interactions NBONDS: found 63999 intra-atom interactions --------------- step= 21000 at 10.50000 ps -------------------------------- | E(kin)+E(total)=923.064 E(kin)=596.864 temperature=295.771 | | Etotal =326.201 grad(E)=66.524 E(BOND)=232.080 E(ANGL)=336.898 | | E(DIHE)=0.000 E(IMPR)=98.400 E(VDW )=-282.564 E(ELEC)=-124.728 | | E(CDIH)=4.800 E(NOE )=45.062 E(PLAN)=16.253 | ------------------------------------------------------------------------------- NBONDS: found 64011 intra-atom interactions NBONDS: found 64082 intra-atom interactions NBONDS: found 64113 intra-atom interactions NBONDS: found 64203 intra-atom interactions NBONDS: found 64256 intra-atom interactions NBONDS: found 64347 intra-atom interactions NBONDS: found 64426 intra-atom interactions --------------- step= 21250 at 10.62500 ps -------------------------------- | E(kin)+E(total)=898.572 E(kin)=608.809 temperature=301.690 | | Etotal =289.764 grad(E)=66.718 E(BOND)=208.287 E(ANGL)=326.162 | | E(DIHE)=0.000 E(IMPR)=104.677 E(VDW )=-266.439 E(ELEC)=-146.773 | | E(CDIH)=3.312 E(NOE )=46.773 E(PLAN)=13.765 | ------------------------------------------------------------------------------- NBONDS: found 64530 intra-atom interactions NBONDS: found 64616 intra-atom interactions NBONDS: found 64618 intra-atom interactions NBONDS: found 64704 intra-atom interactions NBONDS: found 64726 intra-atom interactions NBONDS: found 64701 intra-atom interactions NBONDS: found 64698 intra-atom interactions --------------- step= 21500 at 10.75000 ps -------------------------------- | E(kin)+E(total)=909.908 E(kin)=618.248 temperature=306.368 | | Etotal =291.661 grad(E)=67.391 E(BOND)=225.444 E(ANGL)=324.541 | | E(DIHE)=0.000 E(IMPR)=94.821 E(VDW )=-276.247 E(ELEC)=-142.380 | | E(CDIH)=5.081 E(NOE )=45.259 E(PLAN)=15.144 | ------------------------------------------------------------------------------- NBONDS: found 64642 intra-atom interactions NBONDS: found 64606 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -H3' " only 1.41 A apart %atoms "A -12 -URI -HO2'" and "A -13 -ADE -H5' " only 1.50 A apart NBONDS: found 64537 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -H3' " only 1.42 A apart NBONDS: found 64544 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -H3' " only 1.44 A apart NBONDS: found 64538 intra-atom interactions %atoms "A -12 -URI -HO2'" and "A -13 -ADE -H5' " only 1.46 A apart NBONDS: found 64518 intra-atom interactions NBONDS: found 64499 intra-atom interactions --------------- step= 21750 at 10.87500 ps -------------------------------- | E(kin)+E(total)=927.441 E(kin)=603.117 temperature=298.870 | | Etotal =324.324 grad(E)=68.045 E(BOND)=213.823 E(ANGL)=355.884 | | E(DIHE)=0.000 E(IMPR)=99.891 E(VDW )=-286.258 E(ELEC)=-141.449 | | E(CDIH)=3.185 E(NOE )=60.552 E(PLAN)=18.696 | ------------------------------------------------------------------------------- NBONDS: found 64520 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -H3' " only 1.49 A apart NBONDS: found 64465 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -H3' " only 1.48 A apart NBONDS: found 64490 intra-atom interactions NBONDS: found 64427 intra-atom interactions NBONDS: found 64306 intra-atom interactions NBONDS: found 64285 intra-atom interactions %atoms "A -12 -URI -HO2'" and "A -13 -ADE -H8 " only 1.45 A apart NBONDS: found 64298 intra-atom interactions NBONDS: found 64229 intra-atom interactions --------------- step= 22000 at 11.00000 ps -------------------------------- | E(kin)+E(total)=906.027 E(kin)=615.302 temperature=304.908 | | Etotal =290.725 grad(E)=65.554 E(BOND)=212.589 E(ANGL)=345.570 | | E(DIHE)=0.000 E(IMPR)=94.406 E(VDW )=-280.987 E(ELEC)=-145.191 | | E(CDIH)=2.531 E(NOE )=48.904 E(PLAN)=12.905 | ------------------------------------------------------------------------------- NBONDS: found 64159 intra-atom interactions NBONDS: found 64114 intra-atom interactions %atoms "A -12 -URI -HO2'" and "A -13 -ADE -H5' " only 1.49 A apart NBONDS: found 64087 intra-atom interactions NBONDS: found 64034 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -H3' " only 1.44 A apart NBONDS: found 63961 intra-atom interactions NBONDS: found 63932 intra-atom interactions %atoms "A -12 -URI -HO2'" and "A -13 -ADE -H8 " only 1.43 A apart NBONDS: found 63875 intra-atom interactions NBONDS: found 63821 intra-atom interactions --------------- step= 22250 at 11.12500 ps -------------------------------- | E(kin)+E(total)=903.269 E(kin)=598.944 temperature=296.802 | | Etotal =304.325 grad(E)=67.600 E(BOND)=214.996 E(ANGL)=349.069 | | E(DIHE)=0.000 E(IMPR)=93.130 E(VDW )=-273.720 E(ELEC)=-144.045 | | E(CDIH)=1.254 E(NOE )=43.901 E(PLAN)=19.739 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -HO2'" and "A -10 -CYT -H3' " only 1.46 A apart NBONDS: found 63764 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -H3' " only 1.33 A apart NBONDS: found 63710 intra-atom interactions NBONDS: found 63636 intra-atom interactions NBONDS: found 63574 intra-atom interactions NBONDS: found 63624 intra-atom interactions NBONDS: found 63655 intra-atom interactions NBONDS: found 63696 intra-atom interactions NBONDS: found 63661 intra-atom interactions NBONDS: found 63741 intra-atom interactions NBONDS: found 63792 intra-atom interactions NBONDS: found 63854 intra-atom interactions --------------- step= 22500 at 11.25000 ps -------------------------------- | E(kin)+E(total)=918.956 E(kin)=613.740 temperature=304.134 | | Etotal =305.216 grad(E)=67.247 E(BOND)=220.105 E(ANGL)=339.837 | | E(DIHE)=0.000 E(IMPR)=94.148 E(VDW )=-277.369 E(ELEC)=-137.348 | | E(CDIH)=1.514 E(NOE )=44.105 E(PLAN)=20.224 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=909.422 E(kin)=605.465 temperature=300.033 | | Etotal =303.956 grad(E)=68.363 E(BOND)=218.588 E(ANGL)=343.100 | | E(DIHE)=0.000 E(IMPR)=94.112 E(VDW )=-275.361 E(ELEC)=-142.499 | | E(CDIH)=2.498 E(NOE )=47.552 E(PLAN)=15.965 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=8.054 E(kin)=12.408 temperature=6.149 | | Etotal =14.408 grad(E)=1.446 E(BOND)=10.164 E(ANGL)=11.087 | | E(DIHE)=0.000 E(IMPR)=6.270 E(VDW )=5.216 E(ELEC)=5.226 | | E(CDIH)=1.384 E(NOE )=5.521 E(PLAN)=2.235 | ------------------------------------------------------------------------------- --------------- averages for last 22500 steps ----------------------------- | E(kin)+E(total)=903.152 E(kin)=605.246 temperature=299.925 | | Etotal =297.906 grad(E)=66.634 E(BOND)=210.508 E(ANGL)=339.801 | | E(DIHE)=0.000 E(IMPR)=92.587 E(VDW )=-273.175 E(ELEC)=-141.723 | | E(CDIH)=2.793 E(NOE )=50.707 E(PLAN)=16.408 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 22500 steps ----------------------- | E(kin)+E(total)=16.721 E(kin)=13.795 temperature=6.836 | | Etotal =18.079 grad(E)=2.059 E(BOND)=11.771 E(ANGL)=12.344 | | E(DIHE)=0.000 E(IMPR)=7.116 E(VDW )=5.814 E(ELEC)=8.104 | | E(CDIH)=1.660 E(NOE )=6.947 E(PLAN)=2.232 | ------------------------------------------------------------------------------- NBONDS: found 63876 intra-atom interactions NBONDS: found 63903 intra-atom interactions NBONDS: found 63939 intra-atom interactions NBONDS: found 63935 intra-atom interactions NBONDS: found 63890 intra-atom interactions NBONDS: found 63858 intra-atom interactions NBONDS: found 63857 intra-atom interactions NBONDS: found 63840 intra-atom interactions NBONDS: found 63801 intra-atom interactions NBONDS: found 63783 intra-atom interactions NBONDS: found 63737 intra-atom interactions NBONDS: found 63713 intra-atom interactions --------------- step= 22750 at 11.37500 ps -------------------------------- | E(kin)+E(total)=918.605 E(kin)=619.976 temperature=307.224 | | Etotal =298.629 grad(E)=69.525 E(BOND)=227.952 E(ANGL)=322.441 | | E(DIHE)=0.000 E(IMPR)=92.433 E(VDW )=-268.367 E(ELEC)=-141.260 | | E(CDIH)=1.100 E(NOE )=43.981 E(PLAN)=20.349 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -HO2'" and "A -10 -CYT -H3' " only 1.49 A apart NBONDS: found 63723 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -H3' " only 1.44 A apart NBONDS: found 63694 intra-atom interactions NBONDS: found 63693 intra-atom interactions NBONDS: found 63742 intra-atom interactions NBONDS: found 63725 intra-atom interactions NBONDS: found 63766 intra-atom interactions NBONDS: found 63758 intra-atom interactions NBONDS: found 63784 intra-atom interactions NBONDS: found 63795 intra-atom interactions NBONDS: found 63870 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -H3' " only 1.50 A apart NBONDS: found 63899 intra-atom interactions NBONDS: found 63919 intra-atom interactions --------------- step= 23000 at 11.50000 ps -------------------------------- | E(kin)+E(total)=920.218 E(kin)=611.295 temperature=302.922 | | Etotal =308.924 grad(E)=68.261 E(BOND)=213.896 E(ANGL)=358.687 | | E(DIHE)=0.000 E(IMPR)=91.543 E(VDW )=-279.014 E(ELEC)=-142.020 | | E(CDIH)=2.544 E(NOE )=44.195 E(PLAN)=19.092 | ------------------------------------------------------------------------------- NBONDS: found 63914 intra-atom interactions NBONDS: found 63949 intra-atom interactions NBONDS: found 63980 intra-atom interactions NBONDS: found 64026 intra-atom interactions NBONDS: found 64061 intra-atom interactions NBONDS: found 64060 intra-atom interactions NBONDS: found 64085 intra-atom interactions NBONDS: found 64093 intra-atom interactions NBONDS: found 64164 intra-atom interactions NBONDS: found 64176 intra-atom interactions NBONDS: found 64164 intra-atom interactions --------------- step= 23250 at 11.62500 ps -------------------------------- | E(kin)+E(total)=926.557 E(kin)=595.176 temperature=294.935 | | Etotal =331.381 grad(E)=71.746 E(BOND)=239.667 E(ANGL)=334.514 | | E(DIHE)=0.000 E(IMPR)=104.154 E(VDW )=-269.432 E(ELEC)=-136.979 | | E(CDIH)=1.308 E(NOE )=39.964 E(PLAN)=18.186 | ------------------------------------------------------------------------------- NBONDS: found 64221 intra-atom interactions NBONDS: found 64156 intra-atom interactions NBONDS: found 64201 intra-atom interactions %atoms "A -12 -URI -HO2'" and "A -13 -ADE -H5' " only 1.47 A apart NBONDS: found 64196 intra-atom interactions NBONDS: found 64188 intra-atom interactions NBONDS: found 64150 intra-atom interactions %atoms "A -12 -URI -HO2'" and "A -13 -ADE -H8 " only 1.42 A apart NBONDS: found 64155 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -H3' " only 1.49 A apart %atoms "A -12 -URI -HO2'" and "A -13 -ADE -H8 " only 1.46 A apart NBONDS: found 64173 intra-atom interactions NBONDS: found 64034 intra-atom interactions NBONDS: found 63916 intra-atom interactions --------------- step= 23500 at 11.75000 ps -------------------------------- | E(kin)+E(total)=905.017 E(kin)=614.506 temperature=304.514 | | Etotal =290.511 grad(E)=68.199 E(BOND)=223.545 E(ANGL)=340.013 | | E(DIHE)=0.000 E(IMPR)=84.343 E(VDW )=-275.841 E(ELEC)=-144.662 | | E(CDIH)=3.147 E(NOE )=41.806 E(PLAN)=18.159 | ------------------------------------------------------------------------------- NBONDS: found 63854 intra-atom interactions NBONDS: found 63738 intra-atom interactions %atoms "A -12 -URI -HO2'" and "A -13 -ADE -H8 " only 1.44 A apart NBONDS: found 63695 intra-atom interactions NBONDS: found 63650 intra-atom interactions NBONDS: found 63606 intra-atom interactions NBONDS: found 63561 intra-atom interactions NBONDS: found 63567 intra-atom interactions NBONDS: found 63573 intra-atom interactions NBONDS: found 63564 intra-atom interactions NBONDS: found 63633 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -H3' " only 1.48 A apart NBONDS: found 63771 intra-atom interactions --------------- step= 23750 at 11.87500 ps -------------------------------- | E(kin)+E(total)=904.116 E(kin)=604.568 temperature=299.589 | | Etotal =299.548 grad(E)=67.527 E(BOND)=208.884 E(ANGL)=352.362 | | E(DIHE)=0.000 E(IMPR)=98.276 E(VDW )=-268.525 E(ELEC)=-150.916 | | E(CDIH)=2.389 E(NOE )=41.057 E(PLAN)=16.021 | ------------------------------------------------------------------------------- NBONDS: found 63791 intra-atom interactions NBONDS: found 63918 intra-atom interactions NBONDS: found 63944 intra-atom interactions NBONDS: found 63989 intra-atom interactions NBONDS: found 63986 intra-atom interactions NBONDS: found 63940 intra-atom interactions --------------- step= 24000 at 12.00000 ps -------------------------------- | E(kin)+E(total)=915.356 E(kin)=583.996 temperature=289.395 | | Etotal =331.360 grad(E)=72.166 E(BOND)=217.155 E(ANGL)=369.748 | | E(DIHE)=0.000 E(IMPR)=92.168 E(VDW )=-271.314 E(ELEC)=-143.322 | | E(CDIH)=0.897 E(NOE )=51.945 E(PLAN)=14.082 | ------------------------------------------------------------------------------- NBONDS: found 63980 intra-atom interactions NBONDS: found 63941 intra-atom interactions NBONDS: found 63902 intra-atom interactions NBONDS: found 63768 intra-atom interactions NBONDS: found 63760 intra-atom interactions NBONDS: found 63791 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -H3' " only 1.49 A apart NBONDS: found 63759 intra-atom interactions NBONDS: found 63771 intra-atom interactions NBONDS: found 63837 intra-atom interactions --------------- step= 24250 at 12.12500 ps -------------------------------- | E(kin)+E(total)=901.102 E(kin)=627.794 temperature=311.098 | | Etotal =273.307 grad(E)=67.267 E(BOND)=197.328 E(ANGL)=329.873 | | E(DIHE)=0.000 E(IMPR)=100.619 E(VDW )=-274.372 E(ELEC)=-139.818 | | E(CDIH)=3.838 E(NOE )=38.869 E(PLAN)=16.969 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -HO2'" and "A -10 -CYT -H3' " only 1.48 A apart NBONDS: found 63866 intra-atom interactions NBONDS: found 63948 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -13 -ADE -H61 " only 1.45 A apart NBONDS: found 63989 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -13 -ADE -H61 " only 1.36 A apart NBONDS: found 64013 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -13 -ADE -H61 " only 1.40 A apart NBONDS: found 64077 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -13 -ADE -H61 " only 1.47 A apart NBONDS: found 64102 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -H3' " only 1.45 A apart NBONDS: found 64118 intra-atom interactions NBONDS: found 64154 intra-atom interactions --------------- step= 24500 at 12.25000 ps -------------------------------- | E(kin)+E(total)=916.634 E(kin)=615.611 temperature=305.061 | | Etotal =301.023 grad(E)=68.680 E(BOND)=203.615 E(ANGL)=352.207 | | E(DIHE)=0.000 E(IMPR)=96.149 E(VDW )=-277.219 E(ELEC)=-138.277 | | E(CDIH)=0.922 E(NOE )=50.759 E(PLAN)=12.868 | ------------------------------------------------------------------------------- NBONDS: found 64210 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -13 -ADE -H61 " only 1.48 A apart NBONDS: found 64331 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -H3' " only 1.49 A apart NBONDS: found 64363 intra-atom interactions NBONDS: found 64390 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -13 -ADE -H61 " only 1.47 A apart NBONDS: found 64416 intra-atom interactions NBONDS: found 64413 intra-atom interactions NBONDS: found 64466 intra-atom interactions NBONDS: found 64401 intra-atom interactions --------------- step= 24750 at 12.37500 ps -------------------------------- | E(kin)+E(total)=889.221 E(kin)=586.607 temperature=290.688 | | Etotal =302.615 grad(E)=70.831 E(BOND)=202.735 E(ANGL)=364.949 | | E(DIHE)=0.000 E(IMPR)=93.352 E(VDW )=-275.687 E(ELEC)=-142.866 | | E(CDIH)=4.963 E(NOE )=37.975 E(PLAN)=17.193 | ------------------------------------------------------------------------------- NBONDS: found 64417 intra-atom interactions NBONDS: found 64481 intra-atom interactions NBONDS: found 64572 intra-atom interactions NBONDS: found 64697 intra-atom interactions NBONDS: found 64701 intra-atom interactions NBONDS: found 64703 intra-atom interactions NBONDS: found 64788 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -13 -ADE -H61 " only 1.41 A apart %atoms "A -9 -URI -HO2'" and "A -10 -CYT -H3' " only 1.49 A apart NBONDS: found 64850 intra-atom interactions --------------- step= 25000 at 12.50000 ps -------------------------------- | E(kin)+E(total)=897.665 E(kin)=603.193 temperature=298.907 | | Etotal =294.472 grad(E)=68.702 E(BOND)=218.127 E(ANGL)=349.116 | | E(DIHE)=0.000 E(IMPR)=96.060 E(VDW )=-275.535 E(ELEC)=-147.020 | | E(CDIH)=2.527 E(NOE )=36.504 E(PLAN)=14.693 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=909.928 E(kin)=605.568 temperature=300.085 | | Etotal =304.360 grad(E)=68.868 E(BOND)=218.432 E(ANGL)=345.729 | | E(DIHE)=0.000 E(IMPR)=94.066 E(VDW )=-273.756 E(ELEC)=-142.939 | | E(CDIH)=2.298 E(NOE )=44.377 E(PLAN)=16.153 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=10.307 E(kin)=12.544 temperature=6.216 | | Etotal =15.848 grad(E)=1.475 E(BOND)=10.193 E(ANGL)=11.565 | | E(DIHE)=0.000 E(IMPR)=6.837 E(VDW )=4.777 E(ELEC)=4.183 | | E(CDIH)=1.363 E(NOE )=4.925 E(PLAN)=2.217 | ------------------------------------------------------------------------------- --------------- averages for last 25000 steps ----------------------------- | E(kin)+E(total)=903.830 E(kin)=605.278 temperature=299.941 | | Etotal =298.552 grad(E)=66.857 E(BOND)=211.300 E(ANGL)=340.394 | | E(DIHE)=0.000 E(IMPR)=92.735 E(VDW )=-273.233 E(ELEC)=-141.845 | | E(CDIH)=2.743 E(NOE )=50.074 E(PLAN)=16.383 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 25000 steps ----------------------- | E(kin)+E(total)=16.321 E(kin)=13.676 temperature=6.777 | | Etotal =17.973 grad(E)=2.117 E(BOND)=11.863 E(ANGL)=12.397 | | E(DIHE)=0.000 E(IMPR)=7.102 E(VDW )=5.722 E(ELEC)=7.810 | | E(CDIH)=1.639 E(NOE )=7.033 E(PLAN)=2.232 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -O2 " and "A -13 -ADE -H61 " only 1.42 A apart NBONDS: found 64843 intra-atom interactions NBONDS: found 64836 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -H3' " only 1.43 A apart NBONDS: found 64790 intra-atom interactions NBONDS: found 64666 intra-atom interactions NBONDS: found 64672 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -13 -ADE -H61 " only 1.48 A apart NBONDS: found 64612 intra-atom interactions --------------- step= 25250 at 12.62500 ps -------------------------------- | E(kin)+E(total)=911.553 E(kin)=609.483 temperature=302.025 | | Etotal =302.070 grad(E)=68.456 E(BOND)=204.485 E(ANGL)=361.874 | | E(DIHE)=0.000 E(IMPR)=98.361 E(VDW )=-278.055 E(ELEC)=-151.030 | | E(CDIH)=1.392 E(NOE )=51.399 E(PLAN)=13.645 | ------------------------------------------------------------------------------- NBONDS: found 64586 intra-atom interactions NBONDS: found 64636 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -H3' " only 1.49 A apart NBONDS: found 64755 intra-atom interactions NBONDS: found 64891 intra-atom interactions NBONDS: found 64947 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -H3' " only 1.43 A apart NBONDS: found 65009 intra-atom interactions --------------- step= 25500 at 12.75000 ps -------------------------------- | E(kin)+E(total)=911.106 E(kin)=620.497 temperature=307.482 | | Etotal =290.609 grad(E)=67.999 E(BOND)=208.897 E(ANGL)=353.468 | | E(DIHE)=0.000 E(IMPR)=89.785 E(VDW )=-278.113 E(ELEC)=-152.861 | | E(CDIH)=5.117 E(NOE )=49.571 E(PLAN)=14.744 | ------------------------------------------------------------------------------- NBONDS: found 65026 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -13 -ADE -H61 " only 1.49 A apart NBONDS: found 65043 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -13 -ADE -H61 " only 1.46 A apart NBONDS: found 65068 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -13 -ADE -H61 " only 1.48 A apart NBONDS: found 65100 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -13 -ADE -H61 " only 1.46 A apart NBONDS: found 65188 intra-atom interactions NBONDS: found 65186 intra-atom interactions NBONDS: found 65228 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -H3' " only 1.43 A apart NBONDS: found 65238 intra-atom interactions --------------- step= 25750 at 12.87500 ps -------------------------------- | E(kin)+E(total)=903.698 E(kin)=638.072 temperature=316.191 | | Etotal =265.626 grad(E)=66.034 E(BOND)=205.114 E(ANGL)=332.468 | | E(DIHE)=0.000 E(IMPR)=92.218 E(VDW )=-277.066 E(ELEC)=-145.091 | | E(CDIH)=4.220 E(NOE )=35.843 E(PLAN)=17.919 | ------------------------------------------------------------------------------- NBONDS: found 65290 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -13 -ADE -H61 " only 1.50 A apart NBONDS: found 65337 intra-atom interactions NBONDS: found 65399 intra-atom interactions NBONDS: found 65377 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -H3' " only 1.50 A apart NBONDS: found 65407 intra-atom interactions NBONDS: found 65316 intra-atom interactions NBONDS: found 65292 intra-atom interactions NBONDS: found 65270 intra-atom interactions --------------- step= 26000 at 13.00000 ps -------------------------------- | E(kin)+E(total)=896.510 E(kin)=607.379 temperature=300.982 | | Etotal =289.131 grad(E)=68.018 E(BOND)=223.802 E(ANGL)=347.110 | | E(DIHE)=0.000 E(IMPR)=82.359 E(VDW )=-277.302 E(ELEC)=-155.043 | | E(CDIH)=2.195 E(NOE )=50.896 E(PLAN)=15.114 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -HO2'" and "A -10 -CYT -H3' " only 1.47 A apart NBONDS: found 65274 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -H3' " only 1.43 A apart %atoms "A -12 -URI -HO2'" and "A -13 -ADE -H8 " only 1.44 A apart NBONDS: found 65222 intra-atom interactions NBONDS: found 65167 intra-atom interactions NBONDS: found 65154 intra-atom interactions %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.50 A apart NBONDS: found 65117 intra-atom interactions NBONDS: found 65083 intra-atom interactions --------------- step= 26250 at 13.12500 ps -------------------------------- | E(kin)+E(total)=905.266 E(kin)=607.901 temperature=301.240 | | Etotal =297.365 grad(E)=69.304 E(BOND)=225.326 E(ANGL)=343.614 | | E(DIHE)=0.000 E(IMPR)=96.008 E(VDW )=-274.395 E(ELEC)=-156.746 | | E(CDIH)=2.898 E(NOE )=44.560 E(PLAN)=16.100 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -O2 " and "A -13 -ADE -H61 " only 1.44 A apart NBONDS: found 65106 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -13 -ADE -H61 " only 1.46 A apart NBONDS: found 65179 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -13 -ADE -H61 " only 1.39 A apart %atoms "A -12 -URI -HO2'" and "A -13 -ADE -H8 " only 1.50 A apart %atoms "A -13 -ADE -HO2'" and "A -14 -ADE -H5' " only 1.49 A apart NBONDS: found 65253 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -13 -ADE -H61 " only 1.44 A apart %atoms "A -12 -URI -HO2'" and "A -13 -ADE -H8 " only 1.46 A apart NBONDS: found 65293 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -13 -ADE -H61 " only 1.41 A apart %atoms "A -12 -URI -HO2'" and "A -13 -ADE -H8 " only 1.50 A apart NBONDS: found 65273 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -13 -ADE -H61 " only 1.49 A apart NBONDS: found 65341 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -H3' " only 1.49 A apart NBONDS: found 65560 intra-atom interactions --------------- step= 26500 at 13.25000 ps -------------------------------- | E(kin)+E(total)=910.817 E(kin)=598.167 temperature=296.417 | | Etotal =312.650 grad(E)=67.027 E(BOND)=230.690 E(ANGL)=360.118 | | E(DIHE)=0.000 E(IMPR)=88.610 E(VDW )=-273.449 E(ELEC)=-157.866 | | E(CDIH)=6.107 E(NOE )=44.569 E(PLAN)=13.871 | ------------------------------------------------------------------------------- NBONDS: found 65598 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -H3' " only 1.46 A apart NBONDS: found 65565 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -H3' " only 1.49 A apart NBONDS: found 65554 intra-atom interactions NBONDS: found 65384 intra-atom interactions NBONDS: found 65285 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -H3' " only 1.49 A apart NBONDS: found 65214 intra-atom interactions --------------- step= 26750 at 13.37500 ps -------------------------------- | E(kin)+E(total)=910.078 E(kin)=628.930 temperature=311.661 | | Etotal =281.148 grad(E)=70.667 E(BOND)=210.558 E(ANGL)=343.217 | | E(DIHE)=0.000 E(IMPR)=82.410 E(VDW )=-281.621 E(ELEC)=-146.965 | | E(CDIH)=1.363 E(NOE )=55.763 E(PLAN)=16.424 | ------------------------------------------------------------------------------- NBONDS: found 65141 intra-atom interactions NBONDS: found 65149 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -H3' " only 1.44 A apart NBONDS: found 65163 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -H3' " only 1.40 A apart NBONDS: found 65157 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -H3' " only 1.48 A apart NBONDS: found 65146 intra-atom interactions NBONDS: found 65103 intra-atom interactions NBONDS: found 65127 intra-atom interactions NBONDS: found 65149 intra-atom interactions --------------- step= 27000 at 13.50000 ps -------------------------------- | E(kin)+E(total)=887.730 E(kin)=598.761 temperature=296.711 | | Etotal =288.969 grad(E)=67.080 E(BOND)=224.729 E(ANGL)=346.168 | | E(DIHE)=0.000 E(IMPR)=85.602 E(VDW )=-274.066 E(ELEC)=-152.866 | | E(CDIH)=3.505 E(NOE )=41.519 E(PLAN)=14.378 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -HO2'" and "A -10 -CYT -H3' " only 1.48 A apart NBONDS: found 65159 intra-atom interactions NBONDS: found 65242 intra-atom interactions NBONDS: found 65280 intra-atom interactions NBONDS: found 65293 intra-atom interactions NBONDS: found 65273 intra-atom interactions NBONDS: found 65251 intra-atom interactions NBONDS: found 65176 intra-atom interactions --------------- step= 27250 at 13.62500 ps -------------------------------- | E(kin)+E(total)=906.556 E(kin)=595.239 temperature=294.966 | | Etotal =311.316 grad(E)=70.075 E(BOND)=219.755 E(ANGL)=367.125 | | E(DIHE)=0.000 E(IMPR)=94.588 E(VDW )=-272.842 E(ELEC)=-157.759 | | E(CDIH)=0.146 E(NOE )=45.258 E(PLAN)=15.046 | ------------------------------------------------------------------------------- NBONDS: found 65108 intra-atom interactions NBONDS: found 64983 intra-atom interactions NBONDS: found 64899 intra-atom interactions NBONDS: found 64965 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -H3' " only 1.49 A apart NBONDS: found 64951 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -13 -ADE -H61 " only 1.45 A apart NBONDS: found 64924 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -13 -ADE -H61 " only 1.40 A apart NBONDS: found 64910 intra-atom interactions --------------- step= 27500 at 13.75000 ps -------------------------------- | E(kin)+E(total)=902.000 E(kin)=605.408 temperature=300.005 | | Etotal =296.592 grad(E)=70.094 E(BOND)=218.554 E(ANGL)=326.748 | | E(DIHE)=0.000 E(IMPR)=103.157 E(VDW )=-279.779 E(ELEC)=-147.009 | | E(CDIH)=3.124 E(NOE )=56.166 E(PLAN)=15.631 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=906.877 E(kin)=605.475 temperature=300.038 | | Etotal =301.401 grad(E)=69.028 E(BOND)=220.947 E(ANGL)=350.284 | | E(DIHE)=0.000 E(IMPR)=91.944 E(VDW )=-277.180 E(ELEC)=-151.210 | | E(CDIH)=3.167 E(NOE )=47.610 E(PLAN)=15.840 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=8.148 E(kin)=12.913 temperature=6.399 | | Etotal =14.846 grad(E)=1.540 E(BOND)=10.122 E(ANGL)=11.723 | | E(DIHE)=0.000 E(IMPR)=6.520 E(VDW )=4.580 E(ELEC)=4.392 | | E(CDIH)=1.788 E(NOE )=5.804 E(PLAN)=1.801 | ------------------------------------------------------------------------------- --------------- averages for last 27500 steps ----------------------------- | E(kin)+E(total)=904.107 E(kin)=605.296 temperature=299.950 | | Etotal =298.811 grad(E)=67.054 E(BOND)=212.177 E(ANGL)=341.293 | | E(DIHE)=0.000 E(IMPR)=92.663 E(VDW )=-273.592 E(ELEC)=-142.696 | | E(CDIH)=2.782 E(NOE )=49.850 E(PLAN)=16.333 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 27500 steps ----------------------- | E(kin)+E(total)=15.779 E(kin)=13.608 temperature=6.744 | | Etotal =17.731 grad(E)=2.163 E(BOND)=12.039 E(ANGL)=12.661 | | E(DIHE)=0.000 E(IMPR)=7.055 E(VDW )=5.741 E(ELEC)=8.028 | | E(CDIH)=1.658 E(NOE )=6.967 E(PLAN)=2.202 | ------------------------------------------------------------------------------- NBONDS: found 64988 intra-atom interactions NBONDS: found 64975 intra-atom interactions NBONDS: found 65026 intra-atom interactions NBONDS: found 65062 intra-atom interactions NBONDS: found 65081 intra-atom interactions NBONDS: found 65076 intra-atom interactions --------------- step= 27750 at 13.87500 ps -------------------------------- | E(kin)+E(total)=913.280 E(kin)=620.696 temperature=307.581 | | Etotal =292.585 grad(E)=66.792 E(BOND)=226.520 E(ANGL)=333.142 | | E(DIHE)=0.000 E(IMPR)=90.458 E(VDW )=-274.824 E(ELEC)=-141.373 | | E(CDIH)=1.261 E(NOE )=40.184 E(PLAN)=17.216 | ------------------------------------------------------------------------------- NBONDS: found 65051 intra-atom interactions NBONDS: found 64997 intra-atom interactions NBONDS: found 64911 intra-atom interactions NBONDS: found 64899 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -H3' " only 1.38 A apart NBONDS: found 64843 intra-atom interactions NBONDS: found 64853 intra-atom interactions NBONDS: found 64804 intra-atom interactions --------------- step= 28000 at 14.00000 ps -------------------------------- | E(kin)+E(total)=900.318 E(kin)=604.640 temperature=299.625 | | Etotal =295.677 grad(E)=69.223 E(BOND)=203.880 E(ANGL)=346.044 | | E(DIHE)=0.000 E(IMPR)=100.665 E(VDW )=-282.170 E(ELEC)=-140.165 | | E(CDIH)=4.312 E(NOE )=48.461 E(PLAN)=14.651 | ------------------------------------------------------------------------------- NBONDS: found 64738 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -H3' " only 1.41 A apart NBONDS: found 64672 intra-atom interactions NBONDS: found 64576 intra-atom interactions NBONDS: found 64516 intra-atom interactions NBONDS: found 64519 intra-atom interactions NBONDS: found 64518 intra-atom interactions NBONDS: found 64518 intra-atom interactions NBONDS: found 64483 intra-atom interactions NBONDS: found 64438 intra-atom interactions --------------- step= 28250 at 14.12500 ps -------------------------------- | E(kin)+E(total)=892.596 E(kin)=591.747 temperature=293.235 | | Etotal =300.849 grad(E)=67.845 E(BOND)=218.219 E(ANGL)=358.484 | | E(DIHE)=0.000 E(IMPR)=96.918 E(VDW )=-278.097 E(ELEC)=-156.866 | | E(CDIH)=1.921 E(NOE )=42.491 E(PLAN)=17.778 | ------------------------------------------------------------------------------- NBONDS: found 64535 intra-atom interactions NBONDS: found 64590 intra-atom interactions NBONDS: found 64642 intra-atom interactions NBONDS: found 64647 intra-atom interactions NBONDS: found 64643 intra-atom interactions NBONDS: found 64621 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -H3' " only 1.50 A apart NBONDS: found 64632 intra-atom interactions --------------- step= 28500 at 14.25000 ps -------------------------------- | E(kin)+E(total)=890.683 E(kin)=616.716 temperature=305.609 | | Etotal =273.967 grad(E)=65.679 E(BOND)=206.669 E(ANGL)=331.132 | | E(DIHE)=0.000 E(IMPR)=90.955 E(VDW )=-274.003 E(ELEC)=-146.754 | | E(CDIH)=0.669 E(NOE )=49.367 E(PLAN)=15.931 | ------------------------------------------------------------------------------- NBONDS: found 64630 intra-atom interactions NBONDS: found 64684 intra-atom interactions NBONDS: found 64729 intra-atom interactions NBONDS: found 64706 intra-atom interactions NBONDS: found 64705 intra-atom interactions NBONDS: found 64642 intra-atom interactions NBONDS: found 64546 intra-atom interactions NBONDS: found 64460 intra-atom interactions NBONDS: found 64371 intra-atom interactions --------------- step= 28750 at 14.37500 ps -------------------------------- | E(kin)+E(total)=899.955 E(kin)=619.586 temperature=307.031 | | Etotal =280.368 grad(E)=68.530 E(BOND)=216.531 E(ANGL)=329.689 | | E(DIHE)=0.000 E(IMPR)=87.393 E(VDW )=-271.663 E(ELEC)=-140.355 | | E(CDIH)=1.100 E(NOE )=41.274 E(PLAN)=16.399 | ------------------------------------------------------------------------------- NBONDS: found 64302 intra-atom interactions NBONDS: found 64247 intra-atom interactions NBONDS: found 64215 intra-atom interactions NBONDS: found 64227 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -13 -ADE -H61 " only 1.43 A apart NBONDS: found 64177 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -13 -ADE -H61 " only 1.49 A apart %atoms "A -12 -URI -HO2'" and "A -13 -ADE -H5' " only 1.47 A apart NBONDS: found 64150 intra-atom interactions NBONDS: found 64133 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -13 -ADE -H61 " only 1.50 A apart NBONDS: found 64064 intra-atom interactions --------------- step= 29000 at 14.50000 ps -------------------------------- | E(kin)+E(total)=888.520 E(kin)=613.785 temperature=304.156 | | Etotal =274.735 grad(E)=68.092 E(BOND)=221.194 E(ANGL)=325.386 | | E(DIHE)=0.000 E(IMPR)=92.859 E(VDW )=-270.658 E(ELEC)=-154.954 | | E(CDIH)=5.537 E(NOE )=41.375 E(PLAN)=13.997 | ------------------------------------------------------------------------------- NBONDS: found 64052 intra-atom interactions NBONDS: found 64037 intra-atom interactions NBONDS: found 64067 intra-atom interactions NBONDS: found 64084 intra-atom interactions NBONDS: found 64074 intra-atom interactions NBONDS: found 64111 intra-atom interactions NBONDS: found 64104 intra-atom interactions NBONDS: found 64170 intra-atom interactions NBONDS: found 64180 intra-atom interactions --------------- step= 29250 at 14.62500 ps -------------------------------- | E(kin)+E(total)=901.037 E(kin)=608.007 temperature=301.293 | | Etotal =293.030 grad(E)=68.644 E(BOND)=195.240 E(ANGL)=367.045 | | E(DIHE)=0.000 E(IMPR)=91.443 E(VDW )=-278.504 E(ELEC)=-145.684 | | E(CDIH)=0.758 E(NOE )=46.369 E(PLAN)=16.363 | ------------------------------------------------------------------------------- NBONDS: found 64176 intra-atom interactions NBONDS: found 64225 intra-atom interactions NBONDS: found 64226 intra-atom interactions NBONDS: found 64213 intra-atom interactions NBONDS: found 64266 intra-atom interactions NBONDS: found 64274 intra-atom interactions NBONDS: found 64342 intra-atom interactions NBONDS: found 64289 intra-atom interactions NBONDS: found 64339 intra-atom interactions --------------- step= 29500 at 14.75000 ps -------------------------------- | E(kin)+E(total)=893.610 E(kin)=589.568 temperature=292.156 | | Etotal =304.042 grad(E)=69.567 E(BOND)=215.266 E(ANGL)=343.181 | | E(DIHE)=0.000 E(IMPR)=107.141 E(VDW )=-274.636 E(ELEC)=-148.813 | | E(CDIH)=1.582 E(NOE )=45.497 E(PLAN)=14.824 | ------------------------------------------------------------------------------- NBONDS: found 64380 intra-atom interactions NBONDS: found 64364 intra-atom interactions NBONDS: found 64418 intra-atom interactions NBONDS: found 64473 intra-atom interactions NBONDS: found 64480 intra-atom interactions NBONDS: found 64456 intra-atom interactions NBONDS: found 64411 intra-atom interactions NBONDS: found 64422 intra-atom interactions --------------- step= 29750 at 14.87500 ps -------------------------------- | E(kin)+E(total)=908.951 E(kin)=603.112 temperature=298.867 | | Etotal =305.840 grad(E)=68.409 E(BOND)=226.673 E(ANGL)=351.378 | | E(DIHE)=0.000 E(IMPR)=79.693 E(VDW )=-281.133 E(ELEC)=-136.778 | | E(CDIH)=1.689 E(NOE )=48.392 E(PLAN)=15.927 | ------------------------------------------------------------------------------- NBONDS: found 64338 intra-atom interactions NBONDS: found 64289 intra-atom interactions NBONDS: found 64245 intra-atom interactions NBONDS: found 64219 intra-atom interactions NBONDS: found 64196 intra-atom interactions NBONDS: found 64150 intra-atom interactions NBONDS: found 64102 intra-atom interactions NBONDS: found 64073 intra-atom interactions NBONDS: found 64080 intra-atom interactions --------------- step= 30000 at 15.00000 ps -------------------------------- | E(kin)+E(total)=901.968 E(kin)=606.199 temperature=300.397 | | Etotal =295.769 grad(E)=69.707 E(BOND)=206.924 E(ANGL)=360.063 | | E(DIHE)=0.000 E(IMPR)=86.383 E(VDW )=-267.635 E(ELEC)=-157.951 | | E(CDIH)=1.493 E(NOE )=46.067 E(PLAN)=20.426 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=903.316 E(kin)=605.491 temperature=300.046 | | Etotal =297.825 grad(E)=68.542 E(BOND)=217.752 E(ANGL)=344.269 | | E(DIHE)=0.000 E(IMPR)=93.233 E(VDW )=-276.579 E(ELEC)=-146.697 | | E(CDIH)=2.624 E(NOE )=47.552 E(PLAN)=15.671 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=8.805 E(kin)=12.444 temperature=6.166 | | Etotal =14.862 grad(E)=1.455 E(BOND)=10.467 E(ANGL)=10.724 | | E(DIHE)=0.000 E(IMPR)=6.628 E(VDW )=5.105 E(ELEC)=5.460 | | E(CDIH)=1.497 E(NOE )=5.225 E(PLAN)=1.999 | ------------------------------------------------------------------------------- --------------- averages for last 30000 steps ----------------------------- | E(kin)+E(total)=904.041 E(kin)=605.312 temperature=299.958 | | Etotal =298.729 grad(E)=67.178 E(BOND)=212.642 E(ANGL)=341.541 | | E(DIHE)=0.000 E(IMPR)=92.711 E(VDW )=-273.841 E(ELEC)=-143.029 | | E(CDIH)=2.769 E(NOE )=49.659 E(PLAN)=16.278 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 30000 steps ----------------------- | E(kin)+E(total)=15.321 E(kin)=13.515 temperature=6.697 | | Etotal =17.512 grad(E)=2.153 E(BOND)=12.015 E(ANGL)=12.538 | | E(DIHE)=0.000 E(IMPR)=7.022 E(VDW )=5.750 E(ELEC)=7.924 | | E(CDIH)=1.646 E(NOE )=6.868 E(PLAN)=2.193 | ------------------------------------------------------------------------------- NBONDS: found 64057 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -H3' " only 1.47 A apart NBONDS: found 64098 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -H3' " only 1.42 A apart NBONDS: found 64115 intra-atom interactions NBONDS: found 64106 intra-atom interactions NBONDS: found 64080 intra-atom interactions NBONDS: found 64023 intra-atom interactions NBONDS: found 63982 intra-atom interactions NBONDS: found 63939 intra-atom interactions NBONDS: found 63919 intra-atom interactions --------------- step= 30250 at 15.12500 ps -------------------------------- | E(kin)+E(total)=905.154 E(kin)=630.625 temperature=312.501 | | Etotal =274.529 grad(E)=66.639 E(BOND)=198.926 E(ANGL)=336.586 | | E(DIHE)=0.000 E(IMPR)=101.057 E(VDW )=-271.772 E(ELEC)=-142.556 | | E(CDIH)=3.267 E(NOE )=29.785 E(PLAN)=19.236 | ------------------------------------------------------------------------------- %atoms "A -13 -ADE -HO2'" and "A -14 -ADE -H5' " only 1.45 A apart NBONDS: found 63862 intra-atom interactions NBONDS: found 63909 intra-atom interactions NBONDS: found 63908 intra-atom interactions NBONDS: found 63931 intra-atom interactions NBONDS: found 63958 intra-atom interactions NBONDS: found 63952 intra-atom interactions NBONDS: found 63965 intra-atom interactions NBONDS: found 64019 intra-atom interactions NBONDS: found 64073 intra-atom interactions --------------- step= 30500 at 15.25000 ps -------------------------------- | E(kin)+E(total)=915.688 E(kin)=610.464 temperature=302.510 | | Etotal =305.224 grad(E)=69.272 E(BOND)=223.517 E(ANGL)=341.891 | | E(DIHE)=0.000 E(IMPR)=89.931 E(VDW )=-272.166 E(ELEC)=-144.875 | | E(CDIH)=4.807 E(NOE )=43.906 E(PLAN)=18.211 | ------------------------------------------------------------------------------- NBONDS: found 64112 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -13 -ADE -H61 " only 1.49 A apart NBONDS: found 64134 intra-atom interactions %atoms "A -12 -URI -HO2'" and "A -13 -ADE -H8 " only 1.42 A apart NBONDS: found 64212 intra-atom interactions NBONDS: found 64224 intra-atom interactions NBONDS: found 64220 intra-atom interactions %atoms "A -12 -URI -HO2'" and "A -13 -ADE -H5' " only 1.47 A apart NBONDS: found 64203 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -H3' " only 1.47 A apart NBONDS: found 64202 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -H3' " only 1.44 A apart NBONDS: found 64199 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -H3' " only 1.41 A apart NBONDS: found 64253 intra-atom interactions --------------- step= 30750 at 15.37500 ps -------------------------------- | E(kin)+E(total)=892.633 E(kin)=585.108 temperature=289.945 | | Etotal =307.525 grad(E)=69.524 E(BOND)=219.576 E(ANGL)=347.952 | | E(DIHE)=0.000 E(IMPR)=87.181 E(VDW )=-269.722 E(ELEC)=-145.728 | | E(CDIH)=3.703 E(NOE )=47.828 E(PLAN)=16.734 | ------------------------------------------------------------------------------- NBONDS: found 64280 intra-atom interactions NBONDS: found 64323 intra-atom interactions NBONDS: found 64307 intra-atom interactions NBONDS: found 64330 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -H3' " only 1.46 A apart NBONDS: found 64307 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -H3' " only 1.46 A apart NBONDS: found 64298 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -H3' " only 1.47 A apart %atoms "A -12 -URI -HO2'" and "A -13 -ADE -H8 " only 1.48 A apart NBONDS: found 64281 intra-atom interactions NBONDS: found 64282 intra-atom interactions %atoms "A -11 -ADE -HO2'" and "A -12 -URI -H5' " only 1.49 A apart NBONDS: found 64270 intra-atom interactions --------------- step= 31000 at 15.50000 ps -------------------------------- | E(kin)+E(total)=906.727 E(kin)=607.081 temperature=300.834 | | Etotal =299.646 grad(E)=68.718 E(BOND)=217.529 E(ANGL)=352.813 | | E(DIHE)=0.000 E(IMPR)=93.499 E(VDW )=-273.214 E(ELEC)=-153.966 | | E(CDIH)=1.345 E(NOE )=46.065 E(PLAN)=15.575 | ------------------------------------------------------------------------------- NBONDS: found 64287 intra-atom interactions NBONDS: found 64327 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -H3' " only 1.41 A apart NBONDS: found 64379 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -H3' " only 1.45 A apart NBONDS: found 64401 intra-atom interactions NBONDS: found 64471 intra-atom interactions NBONDS: found 64454 intra-atom interactions NBONDS: found 64442 intra-atom interactions NBONDS: found 64372 intra-atom interactions --------------- step= 31250 at 15.62500 ps -------------------------------- | E(kin)+E(total)=907.200 E(kin)=595.132 temperature=294.913 | | Etotal =312.067 grad(E)=70.675 E(BOND)=217.422 E(ANGL)=351.916 | | E(DIHE)=0.000 E(IMPR)=88.565 E(VDW )=-275.661 E(ELEC)=-151.857 | | E(CDIH)=3.672 E(NOE )=59.850 E(PLAN)=18.161 | ------------------------------------------------------------------------------- NBONDS: found 64299 intra-atom interactions NBONDS: found 64284 intra-atom interactions NBONDS: found 64267 intra-atom interactions NBONDS: found 64247 intra-atom interactions NBONDS: found 64196 intra-atom interactions NBONDS: found 64191 intra-atom interactions NBONDS: found 64147 intra-atom interactions NBONDS: found 64190 intra-atom interactions NBONDS: found 64328 intra-atom interactions --------------- step= 31500 at 15.75000 ps -------------------------------- | E(kin)+E(total)=893.955 E(kin)=642.759 temperature=318.514 | | Etotal =251.197 grad(E)=64.387 E(BOND)=197.795 E(ANGL)=328.308 | | E(DIHE)=0.000 E(IMPR)=84.915 E(VDW )=-277.805 E(ELEC)=-142.642 | | E(CDIH)=2.124 E(NOE )=41.174 E(PLAN)=17.327 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -HO2'" and "A -10 -CYT -H3' " only 1.46 A apart NBONDS: found 64425 intra-atom interactions NBONDS: found 64645 intra-atom interactions %atoms "A -12 -URI -HO2'" and "A -13 -ADE -H8 " only 1.50 A apart NBONDS: found 64688 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -H3' " only 1.40 A apart NBONDS: found 64764 intra-atom interactions NBONDS: found 64815 intra-atom interactions NBONDS: found 64788 intra-atom interactions NBONDS: found 64742 intra-atom interactions NBONDS: found 64736 intra-atom interactions --------------- step= 31750 at 15.87500 ps -------------------------------- | E(kin)+E(total)=893.265 E(kin)=604.507 temperature=299.558 | | Etotal =288.758 grad(E)=69.774 E(BOND)=211.578 E(ANGL)=335.994 | | E(DIHE)=0.000 E(IMPR)=96.977 E(VDW )=-283.800 E(ELEC)=-137.827 | | E(CDIH)=2.333 E(NOE )=47.564 E(PLAN)=15.940 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -HO2'" and "A -10 -CYT -H3' " only 1.43 A apart NBONDS: found 64720 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -H3' " only 1.47 A apart NBONDS: found 64596 intra-atom interactions NBONDS: found 64552 intra-atom interactions NBONDS: found 64512 intra-atom interactions NBONDS: found 64488 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -13 -ADE -H61 " only 1.50 A apart NBONDS: found 64394 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -13 -ADE -H61 " only 1.45 A apart NBONDS: found 64359 intra-atom interactions --------------- step= 32000 at 16.00000 ps -------------------------------- | E(kin)+E(total)=903.741 E(kin)=606.234 temperature=300.414 | | Etotal =297.507 grad(E)=68.754 E(BOND)=225.544 E(ANGL)=334.677 | | E(DIHE)=0.000 E(IMPR)=84.254 E(VDW )=-271.389 E(ELEC)=-144.659 | | E(CDIH)=0.760 E(NOE )=50.147 E(PLAN)=18.173 | ------------------------------------------------------------------------------- NBONDS: found 64273 intra-atom interactions NBONDS: found 64230 intra-atom interactions NBONDS: found 64155 intra-atom interactions NBONDS: found 64145 intra-atom interactions NBONDS: found 64134 intra-atom interactions NBONDS: found 64182 intra-atom interactions NBONDS: found 64272 intra-atom interactions NBONDS: found 64271 intra-atom interactions --------------- step= 32250 at 16.12500 ps -------------------------------- | E(kin)+E(total)=882.806 E(kin)=602.197 temperature=298.414 | | Etotal =280.608 grad(E)=67.607 E(BOND)=216.278 E(ANGL)=340.885 | | E(DIHE)=0.000 E(IMPR)=80.751 E(VDW )=-275.204 E(ELEC)=-150.108 | | E(CDIH)=0.403 E(NOE )=53.793 E(PLAN)=13.812 | ------------------------------------------------------------------------------- NBONDS: found 64232 intra-atom interactions NBONDS: found 64217 intra-atom interactions NBONDS: found 64179 intra-atom interactions NBONDS: found 64146 intra-atom interactions NBONDS: found 64108 intra-atom interactions NBONDS: found 64016 intra-atom interactions --------------- step= 32500 at 16.25000 ps -------------------------------- | E(kin)+E(total)=912.924 E(kin)=609.008 temperature=301.789 | | Etotal =303.916 grad(E)=69.416 E(BOND)=211.248 E(ANGL)=346.209 | | E(DIHE)=0.000 E(IMPR)=99.550 E(VDW )=-287.119 E(ELEC)=-136.766 | | E(CDIH)=2.646 E(NOE )=53.344 E(PLAN)=14.803 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=906.038 E(kin)=605.444 temperature=300.023 | | Etotal =300.594 grad(E)=68.650 E(BOND)=216.977 E(ANGL)=345.514 | | E(DIHE)=0.000 E(IMPR)=91.620 E(VDW )=-275.590 E(ELEC)=-145.699 | | E(CDIH)=2.543 E(NOE )=48.156 E(PLAN)=17.073 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=8.711 E(kin)=12.346 temperature=6.118 | | Etotal =14.733 grad(E)=1.469 E(BOND)=9.570 E(ANGL)=11.134 | | E(DIHE)=0.000 E(IMPR)=6.117 E(VDW )=4.817 E(ELEC)=4.969 | | E(CDIH)=1.566 E(NOE )=5.602 E(PLAN)=1.940 | ------------------------------------------------------------------------------- --------------- averages for last 32500 steps ----------------------------- | E(kin)+E(total)=904.195 E(kin)=605.322 temperature=299.963 | | Etotal =298.872 grad(E)=67.292 E(BOND)=212.975 E(ANGL)=341.847 | | E(DIHE)=0.000 E(IMPR)=92.627 E(VDW )=-273.975 E(ELEC)=-143.235 | | E(CDIH)=2.751 E(NOE )=49.543 E(PLAN)=16.339 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 32500 steps ----------------------- | E(kin)+E(total)=14.926 E(kin)=13.429 temperature=6.655 | | Etotal =17.321 grad(E)=2.144 E(BOND)=11.902 E(ANGL)=12.480 | | E(DIHE)=0.000 E(IMPR)=6.963 E(VDW )=5.703 E(ELEC)=7.770 | | E(CDIH)=1.641 E(NOE )=6.791 E(PLAN)=2.185 | ------------------------------------------------------------------------------- NBONDS: found 64049 intra-atom interactions NBONDS: found 64074 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -H3' " only 1.43 A apart NBONDS: found 64062 intra-atom interactions NBONDS: found 64084 intra-atom interactions NBONDS: found 64094 intra-atom interactions NBONDS: found 64170 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -H3' " only 1.47 A apart NBONDS: found 64219 intra-atom interactions %atoms "A -12 -URI -HO2'" and "A -13 -ADE -H8 " only 1.45 A apart NBONDS: found 64261 intra-atom interactions --------------- step= 32750 at 16.37500 ps -------------------------------- | E(kin)+E(total)=901.825 E(kin)=611.670 temperature=303.108 | | Etotal =290.155 grad(E)=70.240 E(BOND)=203.064 E(ANGL)=347.622 | | E(DIHE)=0.000 E(IMPR)=99.077 E(VDW )=-273.862 E(ELEC)=-140.099 | | E(CDIH)=4.164 E(NOE )=33.428 E(PLAN)=16.761 | ------------------------------------------------------------------------------- NBONDS: found 64314 intra-atom interactions NBONDS: found 64328 intra-atom interactions NBONDS: found 64307 intra-atom interactions NBONDS: found 64274 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -H3' " only 1.46 A apart NBONDS: found 64252 intra-atom interactions NBONDS: found 64214 intra-atom interactions NBONDS: found 64240 intra-atom interactions %atoms "A -12 -URI -HO2'" and "A -13 -ADE -H5' " only 1.41 A apart NBONDS: found 64257 intra-atom interactions %atoms "A -12 -URI -HO2'" and "A -13 -ADE -H5' " only 1.43 A apart NBONDS: found 64322 intra-atom interactions --------------- step= 33000 at 16.50000 ps -------------------------------- | E(kin)+E(total)=895.629 E(kin)=617.412 temperature=305.954 | | Etotal =278.217 grad(E)=67.674 E(BOND)=199.236 E(ANGL)=341.911 | | E(DIHE)=0.000 E(IMPR)=91.908 E(VDW )=-274.504 E(ELEC)=-139.479 | | E(CDIH)=0.877 E(NOE )=43.047 E(PLAN)=15.221 | ------------------------------------------------------------------------------- NBONDS: found 64376 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -H3' " only 1.49 A apart NBONDS: found 64422 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -H3' " only 1.42 A apart NBONDS: found 64441 intra-atom interactions NBONDS: found 64405 intra-atom interactions NBONDS: found 64428 intra-atom interactions %atoms "A -12 -URI -HO2'" and "A -13 -ADE -H5' " only 1.47 A apart NBONDS: found 64381 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -H3' " only 1.49 A apart NBONDS: found 64373 intra-atom interactions NBONDS: found 64377 intra-atom interactions --------------- step= 33250 at 16.62500 ps -------------------------------- | E(kin)+E(total)=898.164 E(kin)=620.081 temperature=307.276 | | Etotal =278.083 grad(E)=67.145 E(BOND)=215.706 E(ANGL)=331.289 | | E(DIHE)=0.000 E(IMPR)=94.974 E(VDW )=-279.631 E(ELEC)=-146.496 | | E(CDIH)=1.159 E(NOE )=45.262 E(PLAN)=15.818 | ------------------------------------------------------------------------------- NBONDS: found 64320 intra-atom interactions NBONDS: found 64293 intra-atom interactions NBONDS: found 64297 intra-atom interactions NBONDS: found 64301 intra-atom interactions NBONDS: found 64277 intra-atom interactions NBONDS: found 64271 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -H3' " only 1.50 A apart NBONDS: found 64261 intra-atom interactions NBONDS: found 64239 intra-atom interactions --------------- step= 33500 at 16.75000 ps -------------------------------- | E(kin)+E(total)=914.369 E(kin)=599.007 temperature=296.833 | | Etotal =315.362 grad(E)=69.078 E(BOND)=213.950 E(ANGL)=354.997 | | E(DIHE)=0.000 E(IMPR)=88.616 E(VDW )=-268.648 E(ELEC)=-142.255 | | E(CDIH)=6.687 E(NOE )=48.033 E(PLAN)=13.981 | ------------------------------------------------------------------------------- NBONDS: found 64209 intra-atom interactions NBONDS: found 64237 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -H3' " only 1.47 A apart NBONDS: found 64162 intra-atom interactions NBONDS: found 64135 intra-atom interactions NBONDS: found 64128 intra-atom interactions NBONDS: found 64068 intra-atom interactions NBONDS: found 64020 intra-atom interactions NBONDS: found 64094 intra-atom interactions --------------- step= 33750 at 16.87500 ps -------------------------------- | E(kin)+E(total)=896.571 E(kin)=600.772 temperature=297.708 | | Etotal =295.800 grad(E)=66.716 E(BOND)=218.062 E(ANGL)=348.580 | | E(DIHE)=0.000 E(IMPR)=91.423 E(VDW )=-271.858 E(ELEC)=-152.927 | | E(CDIH)=4.296 E(NOE )=42.688 E(PLAN)=15.536 | ------------------------------------------------------------------------------- NBONDS: found 64113 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -13 -ADE -H61 " only 1.46 A apart %atoms "A -12 -URI -HO2'" and "A -13 -ADE -H5' " only 1.50 A apart NBONDS: found 64098 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -13 -ADE -H61 " only 1.48 A apart NBONDS: found 64076 intra-atom interactions %atoms "A -12 -URI -HO2'" and "A -13 -ADE -H8 " only 1.46 A apart NBONDS: found 64097 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -H3' " only 1.45 A apart NBONDS: found 63960 intra-atom interactions NBONDS: found 63857 intra-atom interactions --------------- step= 34000 at 17.00000 ps -------------------------------- | E(kin)+E(total)=902.945 E(kin)=581.282 temperature=288.050 | | Etotal =321.663 grad(E)=69.610 E(BOND)=212.992 E(ANGL)=352.895 | | E(DIHE)=0.000 E(IMPR)=110.682 E(VDW )=-272.400 E(ELEC)=-151.356 | | E(CDIH)=2.230 E(NOE )=53.187 E(PLAN)=13.433 | ------------------------------------------------------------------------------- NBONDS: found 63720 intra-atom interactions %atoms "A -12 -URI -HO2'" and "A -13 -ADE -H5' " only 1.49 A apart NBONDS: found 63665 intra-atom interactions NBONDS: found 63588 intra-atom interactions %atoms "A -12 -URI -HO2'" and "A -13 -ADE -H8 " only 1.48 A apart NBONDS: found 63533 intra-atom interactions NBONDS: found 63559 intra-atom interactions NBONDS: found 63513 intra-atom interactions NBONDS: found 63473 intra-atom interactions --------------- step= 34250 at 17.12500 ps -------------------------------- | E(kin)+E(total)=907.813 E(kin)=594.251 temperature=294.476 | | Etotal =313.562 grad(E)=68.089 E(BOND)=200.536 E(ANGL)=367.032 | | E(DIHE)=0.000 E(IMPR)=94.957 E(VDW )=-282.647 E(ELEC)=-136.613 | | E(CDIH)=0.428 E(NOE )=53.228 E(PLAN)=16.643 | ------------------------------------------------------------------------------- NBONDS: found 63460 intra-atom interactions NBONDS: found 63445 intra-atom interactions NBONDS: found 63437 intra-atom interactions NBONDS: found 63478 intra-atom interactions NBONDS: found 63679 intra-atom interactions NBONDS: found 63775 intra-atom interactions --------------- step= 34500 at 17.25000 ps -------------------------------- | E(kin)+E(total)=908.897 E(kin)=582.732 temperature=288.768 | | Etotal =326.165 grad(E)=71.204 E(BOND)=217.914 E(ANGL)=360.932 | | E(DIHE)=0.000 E(IMPR)=104.832 E(VDW )=-276.235 E(ELEC)=-139.122 | | E(CDIH)=2.242 E(NOE )=37.797 E(PLAN)=17.804 | ------------------------------------------------------------------------------- NBONDS: found 63832 intra-atom interactions NBONDS: found 63890 intra-atom interactions NBONDS: found 63957 intra-atom interactions NBONDS: found 63939 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -H3' " only 1.49 A apart NBONDS: found 63925 intra-atom interactions NBONDS: found 63965 intra-atom interactions %atoms "A -13 -ADE -HO2'" and "A -14 -ADE -H5' " only 1.48 A apart NBONDS: found 63909 intra-atom interactions NBONDS: found 63852 intra-atom interactions --------------- step= 34750 at 17.37500 ps -------------------------------- | E(kin)+E(total)=909.921 E(kin)=606.809 temperature=300.699 | | Etotal =303.112 grad(E)=68.534 E(BOND)=194.725 E(ANGL)=354.437 | | E(DIHE)=0.000 E(IMPR)=104.735 E(VDW )=-272.248 E(ELEC)=-141.142 | | E(CDIH)=2.690 E(NOE )=41.368 E(PLAN)=18.546 | ------------------------------------------------------------------------------- NBONDS: found 63783 intra-atom interactions NBONDS: found 63727 intra-atom interactions NBONDS: found 63720 intra-atom interactions NBONDS: found 63683 intra-atom interactions NBONDS: found 63635 intra-atom interactions NBONDS: found 63668 intra-atom interactions NBONDS: found 63689 intra-atom interactions --------------- step= 35000 at 17.50000 ps -------------------------------- | E(kin)+E(total)=911.201 E(kin)=599.644 temperature=297.149 | | Etotal =311.557 grad(E)=70.523 E(BOND)=203.903 E(ANGL)=347.068 | | E(DIHE)=0.000 E(IMPR)=100.504 E(VDW )=-266.247 E(ELEC)=-140.807 | | E(CDIH)=2.835 E(NOE )=46.564 E(PLAN)=17.737 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=907.379 E(kin)=605.495 temperature=300.048 | | Etotal =301.884 grad(E)=68.734 E(BOND)=214.203 E(ANGL)=344.936 | | E(DIHE)=0.000 E(IMPR)=95.312 E(VDW )=-274.360 E(ELEC)=-142.450 | | E(CDIH)=2.460 E(NOE )=45.562 E(PLAN)=16.220 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=8.936 E(kin)=12.846 temperature=6.366 | | Etotal =15.250 grad(E)=1.424 E(BOND)=9.792 E(ANGL)=11.666 | | E(DIHE)=0.000 E(IMPR)=6.882 E(VDW )=4.905 E(ELEC)=4.324 | | E(CDIH)=1.380 E(NOE )=5.090 E(PLAN)=1.927 | ------------------------------------------------------------------------------- --------------- averages for last 35000 steps ----------------------------- | E(kin)+E(total)=904.422 E(kin)=605.335 temperature=299.969 | | Etotal =299.087 grad(E)=67.395 E(BOND)=213.063 E(ANGL)=342.067 | | E(DIHE)=0.000 E(IMPR)=92.818 E(VDW )=-274.003 E(ELEC)=-143.179 | | E(CDIH)=2.731 E(NOE )=49.259 E(PLAN)=16.331 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 35000 steps ----------------------- | E(kin)+E(total)=14.603 E(kin)=13.388 temperature=6.634 | | Etotal =17.199 grad(E)=2.134 E(BOND)=11.768 E(ANGL)=12.449 | | E(DIHE)=0.000 E(IMPR)=6.991 E(VDW )=5.650 E(ELEC)=7.578 | | E(CDIH)=1.625 E(NOE )=6.762 E(PLAN)=2.168 | ------------------------------------------------------------------------------- NBONDS: found 63668 intra-atom interactions NBONDS: found 63738 intra-atom interactions NBONDS: found 63748 intra-atom interactions NBONDS: found 63791 intra-atom interactions NBONDS: found 63822 intra-atom interactions NBONDS: found 63794 intra-atom interactions NBONDS: found 63795 intra-atom interactions --------------- step= 35250 at 17.62500 ps -------------------------------- | E(kin)+E(total)=898.847 E(kin)=601.029 temperature=297.835 | | Etotal =297.818 grad(E)=67.730 E(BOND)=219.709 E(ANGL)=336.394 | | E(DIHE)=0.000 E(IMPR)=91.876 E(VDW )=-280.451 E(ELEC)=-139.289 | | E(CDIH)=3.651 E(NOE )=51.506 E(PLAN)=14.421 | ------------------------------------------------------------------------------- NBONDS: found 63772 intra-atom interactions NBONDS: found 63786 intra-atom interactions NBONDS: found 63713 intra-atom interactions NBONDS: found 63545 intra-atom interactions NBONDS: found 63520 intra-atom interactions NBONDS: found 63459 intra-atom interactions --------------- step= 35500 at 17.75000 ps -------------------------------- | E(kin)+E(total)=900.485 E(kin)=596.304 temperature=295.493 | | Etotal =304.182 grad(E)=70.446 E(BOND)=216.095 E(ANGL)=345.243 | | E(DIHE)=0.000 E(IMPR)=108.839 E(VDW )=-272.143 E(ELEC)=-149.149 | | E(CDIH)=2.634 E(NOE )=36.902 E(PLAN)=15.760 | ------------------------------------------------------------------------------- NBONDS: found 63449 intra-atom interactions NBONDS: found 63517 intra-atom interactions NBONDS: found 63669 intra-atom interactions NBONDS: found 63713 intra-atom interactions NBONDS: found 63795 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -13 -ADE -H61 " only 1.47 A apart NBONDS: found 63829 intra-atom interactions --------------- step= 35750 at 17.87500 ps -------------------------------- | E(kin)+E(total)=902.183 E(kin)=606.644 temperature=300.618 | | Etotal =295.539 grad(E)=67.234 E(BOND)=207.649 E(ANGL)=348.041 | | E(DIHE)=0.000 E(IMPR)=92.964 E(VDW )=-268.803 E(ELEC)=-154.244 | | E(CDIH)=0.261 E(NOE )=51.282 E(PLAN)=18.389 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -O2 " and "A -13 -ADE -H61 " only 1.40 A apart NBONDS: found 63875 intra-atom interactions NBONDS: found 63857 intra-atom interactions NBONDS: found 63785 intra-atom interactions NBONDS: found 63792 intra-atom interactions --------------- step= 36000 at 18.00000 ps -------------------------------- | E(kin)+E(total)=904.094 E(kin)=598.895 temperature=296.778 | | Etotal =305.199 grad(E)=68.220 E(BOND)=216.803 E(ANGL)=351.620 | | E(DIHE)=0.000 E(IMPR)=99.460 E(VDW )=-272.257 E(ELEC)=-145.475 | | E(CDIH)=2.364 E(NOE )=36.918 E(PLAN)=15.765 | ------------------------------------------------------------------------------- NBONDS: found 63791 intra-atom interactions NBONDS: found 63808 intra-atom interactions NBONDS: found 63881 intra-atom interactions NBONDS: found 63949 intra-atom interactions NBONDS: found 64054 intra-atom interactions NBONDS: found 64188 intra-atom interactions --------------- step= 36250 at 18.12500 ps -------------------------------- | E(kin)+E(total)=909.037 E(kin)=594.100 temperature=294.402 | | Etotal =314.937 grad(E)=71.959 E(BOND)=217.359 E(ANGL)=354.774 | | E(DIHE)=0.000 E(IMPR)=98.687 E(VDW )=-281.560 E(ELEC)=-147.193 | | E(CDIH)=1.613 E(NOE )=55.741 E(PLAN)=15.516 | ------------------------------------------------------------------------------- NBONDS: found 64215 intra-atom interactions NBONDS: found 64316 intra-atom interactions NBONDS: found 64329 intra-atom interactions NBONDS: found 64338 intra-atom interactions NBONDS: found 64334 intra-atom interactions NBONDS: found 64325 intra-atom interactions --------------- step= 36500 at 18.25000 ps -------------------------------- | E(kin)+E(total)=895.328 E(kin)=618.873 temperature=306.678 | | Etotal =276.455 grad(E)=68.242 E(BOND)=210.940 E(ANGL)=329.068 | | E(DIHE)=0.000 E(IMPR)=90.513 E(VDW )=-265.422 E(ELEC)=-149.371 | | E(CDIH)=1.507 E(NOE )=41.799 E(PLAN)=17.421 | ------------------------------------------------------------------------------- NBONDS: found 64426 intra-atom interactions NBONDS: found 64417 intra-atom interactions NBONDS: found 64437 intra-atom interactions NBONDS: found 64439 intra-atom interactions NBONDS: found 64338 intra-atom interactions NBONDS: found 64359 intra-atom interactions %atoms "A -12 -URI -HO2'" and "A -13 -ADE -H8 " only 1.46 A apart NBONDS: found 64332 intra-atom interactions %atoms "A -12 -URI -HO2'" and "A -13 -ADE -H5' " only 1.46 A apart NBONDS: found 64368 intra-atom interactions --------------- step= 36750 at 18.37500 ps -------------------------------- | E(kin)+E(total)=918.744 E(kin)=638.571 temperature=316.439 | | Etotal =280.173 grad(E)=65.808 E(BOND)=209.388 E(ANGL)=343.706 | | E(DIHE)=0.000 E(IMPR)=87.396 E(VDW )=-282.825 E(ELEC)=-148.263 | | E(CDIH)=1.918 E(NOE )=47.876 E(PLAN)=20.976 | ------------------------------------------------------------------------------- NBONDS: found 64436 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -H3' " only 1.47 A apart NBONDS: found 64520 intra-atom interactions NBONDS: found 64593 intra-atom interactions NBONDS: found 64586 intra-atom interactions %atoms "A -12 -URI -HO2'" and "A -13 -ADE -H8 " only 1.46 A apart NBONDS: found 64594 intra-atom interactions NBONDS: found 64509 intra-atom interactions --------------- step= 37000 at 18.50000 ps -------------------------------- | E(kin)+E(total)=893.771 E(kin)=606.958 temperature=300.773 | | Etotal =286.813 grad(E)=69.220 E(BOND)=216.743 E(ANGL)=334.088 | | E(DIHE)=0.000 E(IMPR)=96.369 E(VDW )=-282.022 E(ELEC)=-147.677 | | E(CDIH)=3.045 E(NOE )=48.962 E(PLAN)=17.305 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -HO2'" and "A -10 -CYT -H3' " only 1.50 A apart %atoms "A -12 -URI -HO2'" and "A -13 -ADE -H5' " only 1.50 A apart NBONDS: found 64475 intra-atom interactions NBONDS: found 64581 intra-atom interactions NBONDS: found 64691 intra-atom interactions NBONDS: found 64736 intra-atom interactions NBONDS: found 64749 intra-atom interactions --------------- step= 37250 at 18.62500 ps -------------------------------- | E(kin)+E(total)=904.967 E(kin)=638.025 temperature=316.168 | | Etotal =266.942 grad(E)=65.541 E(BOND)=207.756 E(ANGL)=331.395 | | E(DIHE)=0.000 E(IMPR)=89.208 E(VDW )=-277.057 E(ELEC)=-154.063 | | E(CDIH)=5.472 E(NOE )=47.399 E(PLAN)=16.833 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -HO2'" and "A -10 -CYT -H3' " only 1.46 A apart NBONDS: found 64751 intra-atom interactions %atoms "A -12 -URI -HO2'" and "A -13 -ADE -H8 " only 1.49 A apart NBONDS: found 64766 intra-atom interactions NBONDS: found 64685 intra-atom interactions NBONDS: found 64653 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -H3' " only 1.46 A apart NBONDS: found 64542 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -H3' " only 1.43 A apart NBONDS: found 64545 intra-atom interactions --------------- step= 37500 at 18.75000 ps -------------------------------- | E(kin)+E(total)=902.342 E(kin)=604.245 temperature=299.429 | | Etotal =298.098 grad(E)=66.709 E(BOND)=212.587 E(ANGL)=338.087 | | E(DIHE)=0.000 E(IMPR)=101.743 E(VDW )=-270.349 E(ELEC)=-148.512 | | E(CDIH)=4.116 E(NOE )=45.350 E(PLAN)=15.077 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=902.315 E(kin)=605.534 temperature=300.068 | | Etotal =296.781 grad(E)=68.914 E(BOND)=216.063 E(ANGL)=341.790 | | E(DIHE)=0.000 E(IMPR)=96.050 E(VDW )=-275.761 E(ELEC)=-147.272 | | E(CDIH)=2.589 E(NOE )=46.772 E(PLAN)=16.550 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=8.430 E(kin)=12.830 temperature=6.358 | | Etotal =14.899 grad(E)=1.554 E(BOND)=9.424 E(ANGL)=10.723 | | E(DIHE)=0.000 E(IMPR)=6.707 E(VDW )=4.927 E(ELEC)=4.803 | | E(CDIH)=1.517 E(NOE )=5.697 E(PLAN)=1.590 | ------------------------------------------------------------------------------- --------------- averages for last 37500 steps ----------------------------- | E(kin)+E(total)=904.281 E(kin)=605.348 temperature=299.975 | | Etotal =298.933 grad(E)=67.496 E(BOND)=213.263 E(ANGL)=342.049 | | E(DIHE)=0.000 E(IMPR)=93.034 E(VDW )=-274.120 E(ELEC)=-143.452 | | E(CDIH)=2.721 E(NOE )=49.093 E(PLAN)=16.345 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 37500 steps ----------------------- | E(kin)+E(total)=14.285 E(kin)=13.352 temperature=6.616 | | Etotal =17.065 grad(E)=2.134 E(BOND)=11.650 E(ANGL)=12.342 | | E(DIHE)=0.000 E(IMPR)=7.019 E(VDW )=5.622 E(ELEC)=7.495 | | E(CDIH)=1.619 E(NOE )=6.725 E(PLAN)=2.135 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -HO2'" and "A -10 -CYT -H3' " only 1.42 A apart NBONDS: found 64525 intra-atom interactions NBONDS: found 64494 intra-atom interactions NBONDS: found 64495 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -H3' " only 1.45 A apart NBONDS: found 64516 intra-atom interactions NBONDS: found 64591 intra-atom interactions --------------- step= 37750 at 18.87500 ps -------------------------------- | E(kin)+E(total)=911.821 E(kin)=613.173 temperature=303.853 | | Etotal =298.648 grad(E)=70.099 E(BOND)=213.912 E(ANGL)=340.144 | | E(DIHE)=0.000 E(IMPR)=98.933 E(VDW )=-269.055 E(ELEC)=-153.849 | | E(CDIH)=2.150 E(NOE )=46.356 E(PLAN)=20.057 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -O2 " and "A -13 -ADE -H61 " only 1.49 A apart NBONDS: found 64729 intra-atom interactions NBONDS: found 64813 intra-atom interactions NBONDS: found 64863 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -H3' " only 1.39 A apart NBONDS: found 64873 intra-atom interactions NBONDS: found 64804 intra-atom interactions --------------- step= 38000 at 19.00000 ps -------------------------------- | E(kin)+E(total)=916.712 E(kin)=607.870 temperature=301.225 | | Etotal =308.842 grad(E)=69.588 E(BOND)=224.647 E(ANGL)=328.855 | | E(DIHE)=0.000 E(IMPR)=111.254 E(VDW )=-285.141 E(ELEC)=-147.552 | | E(CDIH)=1.214 E(NOE )=60.784 E(PLAN)=14.781 | ------------------------------------------------------------------------------- NBONDS: found 64751 intra-atom interactions NBONDS: found 64725 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -H3' " only 1.49 A apart %atoms "A -12 -URI -HO2'" and "A -13 -ADE -H5' " only 1.49 A apart NBONDS: found 64762 intra-atom interactions NBONDS: found 64772 intra-atom interactions NBONDS: found 64799 intra-atom interactions NBONDS: found 64816 intra-atom interactions --------------- step= 38250 at 19.12500 ps -------------------------------- | E(kin)+E(total)=909.787 E(kin)=595.950 temperature=295.318 | | Etotal =313.838 grad(E)=71.607 E(BOND)=232.578 E(ANGL)=348.019 | | E(DIHE)=0.000 E(IMPR)=85.891 E(VDW )=-274.757 E(ELEC)=-148.664 | | E(CDIH)=1.853 E(NOE )=51.556 E(PLAN)=17.361 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -HO2'" and "A -10 -CYT -H3' " only 1.49 A apart NBONDS: found 64782 intra-atom interactions NBONDS: found 64751 intra-atom interactions NBONDS: found 64664 intra-atom interactions NBONDS: found 64620 intra-atom interactions NBONDS: found 64563 intra-atom interactions NBONDS: found 64500 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -13 -ADE -H61 " only 1.41 A apart NBONDS: found 64501 intra-atom interactions NBONDS: found 64510 intra-atom interactions --------------- step= 38500 at 19.25000 ps -------------------------------- | E(kin)+E(total)=885.551 E(kin)=593.466 temperature=294.087 | | Etotal =292.085 grad(E)=69.511 E(BOND)=230.644 E(ANGL)=333.128 | | E(DIHE)=0.000 E(IMPR)=106.329 E(VDW )=-281.105 E(ELEC)=-152.789 | | E(CDIH)=2.481 E(NOE )=38.421 E(PLAN)=14.975 | ------------------------------------------------------------------------------- NBONDS: found 64500 intra-atom interactions NBONDS: found 64538 intra-atom interactions NBONDS: found 64559 intra-atom interactions NBONDS: found 64575 intra-atom interactions NBONDS: found 64516 intra-atom interactions NBONDS: found 64499 intra-atom interactions NBONDS: found 64463 intra-atom interactions NBONDS: found 64539 intra-atom interactions NBONDS: found 64522 intra-atom interactions --------------- step= 38750 at 19.37500 ps -------------------------------- | E(kin)+E(total)=901.189 E(kin)=617.475 temperature=305.985 | | Etotal =283.714 grad(E)=68.349 E(BOND)=208.806 E(ANGL)=330.898 | | E(DIHE)=0.000 E(IMPR)=109.063 E(VDW )=-276.754 E(ELEC)=-146.190 | | E(CDIH)=1.541 E(NOE )=41.694 E(PLAN)=14.657 | ------------------------------------------------------------------------------- NBONDS: found 64542 intra-atom interactions NBONDS: found 64561 intra-atom interactions NBONDS: found 64575 intra-atom interactions NBONDS: found 64615 intra-atom interactions NBONDS: found 64616 intra-atom interactions NBONDS: found 64625 intra-atom interactions NBONDS: found 64575 intra-atom interactions NBONDS: found 64547 intra-atom interactions NBONDS: found 64484 intra-atom interactions --------------- step= 39000 at 19.50000 ps -------------------------------- | E(kin)+E(total)=901.512 E(kin)=599.774 temperature=297.213 | | Etotal =301.737 grad(E)=68.364 E(BOND)=221.973 E(ANGL)=343.471 | | E(DIHE)=0.000 E(IMPR)=88.639 E(VDW )=-272.686 E(ELEC)=-145.308 | | E(CDIH)=0.662 E(NOE )=48.433 E(PLAN)=16.553 | ------------------------------------------------------------------------------- NBONDS: found 64473 intra-atom interactions NBONDS: found 64366 intra-atom interactions NBONDS: found 64357 intra-atom interactions NBONDS: found 64392 intra-atom interactions NBONDS: found 64337 intra-atom interactions NBONDS: found 64273 intra-atom interactions NBONDS: found 64207 intra-atom interactions NBONDS: found 64219 intra-atom interactions --------------- step= 39250 at 19.62500 ps -------------------------------- | E(kin)+E(total)=917.934 E(kin)=597.457 temperature=296.065 | | Etotal =320.477 grad(E)=70.035 E(BOND)=219.201 E(ANGL)=344.232 | | E(DIHE)=0.000 E(IMPR)=98.397 E(VDW )=-278.891 E(ELEC)=-131.783 | | E(CDIH)=7.931 E(NOE )=46.558 E(PLAN)=14.832 | ------------------------------------------------------------------------------- NBONDS: found 64176 intra-atom interactions NBONDS: found 64131 intra-atom interactions NBONDS: found 64141 intra-atom interactions NBONDS: found 64106 intra-atom interactions NBONDS: found 64127 intra-atom interactions NBONDS: found 64166 intra-atom interactions --------------- step= 39500 at 19.75000 ps -------------------------------- | E(kin)+E(total)=898.107 E(kin)=603.457 temperature=299.038 | | Etotal =294.650 grad(E)=69.296 E(BOND)=230.427 E(ANGL)=329.095 | | E(DIHE)=0.000 E(IMPR)=97.318 E(VDW )=-281.192 E(ELEC)=-150.087 | | E(CDIH)=4.486 E(NOE )=46.130 E(PLAN)=18.474 | ------------------------------------------------------------------------------- NBONDS: found 64168 intra-atom interactions NBONDS: found 64194 intra-atom interactions NBONDS: found 64177 intra-atom interactions %atoms "A -12 -URI -HO2'" and "A -13 -ADE -H5' " only 1.39 A apart %atoms "A -13 -ADE -HO2'" and "A -14 -ADE -H5' " only 1.50 A apart NBONDS: found 64187 intra-atom interactions NBONDS: found 64223 intra-atom interactions NBONDS: found 64238 intra-atom interactions NBONDS: found 64274 intra-atom interactions NBONDS: found 64307 intra-atom interactions NBONDS: found 64402 intra-atom interactions NBONDS: found 64418 intra-atom interactions --------------- step= 39750 at 19.87500 ps -------------------------------- | E(kin)+E(total)=906.159 E(kin)=591.117 temperature=292.924 | | Etotal =315.042 grad(E)=69.424 E(BOND)=233.332 E(ANGL)=343.009 | | E(DIHE)=0.000 E(IMPR)=94.464 E(VDW )=-274.667 E(ELEC)=-151.347 | | E(CDIH)=7.310 E(NOE )=45.768 E(PLAN)=17.172 | ------------------------------------------------------------------------------- NBONDS: found 64508 intra-atom interactions NBONDS: found 64561 intra-atom interactions NBONDS: found 64591 intra-atom interactions NBONDS: found 64570 intra-atom interactions NBONDS: found 64561 intra-atom interactions NBONDS: found 64486 intra-atom interactions NBONDS: found 64479 intra-atom interactions NBONDS: found 64468 intra-atom interactions NBONDS: found 64494 intra-atom interactions --------------- step= 40000 at 20.00000 ps -------------------------------- | E(kin)+E(total)=903.110 E(kin)=611.659 temperature=303.103 | | Etotal =291.451 grad(E)=67.578 E(BOND)=208.757 E(ANGL)=326.072 | | E(DIHE)=0.000 E(IMPR)=97.892 E(VDW )=-266.638 E(ELEC)=-136.097 | | E(CDIH)=1.413 E(NOE )=47.544 E(PLAN)=12.508 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=906.697 E(kin)=605.494 temperature=300.048 | | Etotal =301.203 grad(E)=69.266 E(BOND)=221.261 E(ANGL)=339.810 | | E(DIHE)=0.000 E(IMPR)=95.113 E(VDW )=-275.364 E(ELEC)=-146.725 | | E(CDIH)=2.858 E(NOE )=48.288 E(PLAN)=15.963 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=10.090 E(kin)=12.669 temperature=6.278 | | Etotal =15.861 grad(E)=1.596 E(BOND)=9.915 E(ANGL)=11.122 | | E(DIHE)=0.000 E(IMPR)=6.848 E(VDW )=4.622 E(ELEC)=6.535 | | E(CDIH)=1.814 E(NOE )=5.837 E(PLAN)=2.117 | ------------------------------------------------------------------------------- --------------- averages for last 40000 steps ----------------------------- | E(kin)+E(total)=904.432 E(kin)=605.357 temperature=299.980 | | Etotal =299.075 grad(E)=67.606 E(BOND)=213.763 E(ANGL)=341.909 | | E(DIHE)=0.000 E(IMPR)=93.164 E(VDW )=-274.198 E(ELEC)=-143.656 | | E(CDIH)=2.730 E(NOE )=49.043 E(PLAN)=16.321 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 40000 steps ----------------------- | E(kin)+E(total)=14.071 E(kin)=13.310 temperature=6.596 | | Etotal =17.001 grad(E)=2.147 E(BOND)=11.711 E(ANGL)=12.281 | | E(DIHE)=0.000 E(IMPR)=7.027 E(VDW )=5.573 E(ELEC)=7.481 | | E(CDIH)=1.632 E(NOE )=6.676 E(PLAN)=2.136 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.08363 -0.01646 0.02382 velocity [A/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 22:46:16 created by user: READC: reading file= 1 ISTART= 200 READC: 677 atoms were "free" READC: NUNIt= 1 READC: BEGIn= 20000 SKIP= 200 STOP= 40000 READC: TIMEstep= 0.00050000 ps header= CORD READC: complete. 101 coordinate sets were passed to calling routine AVECOR: average set and RMS have been copied to main set. X-PLOR>close refine.tra end ! disposition=delete doesn't work X-PLOR> X-PLOR>! Final minimization. X-PLOR> X-PLOR>minimize powell nstep=200 nprint=25 end POWELL: number of degrees of freedom= 2031 NBONDS: found 64416 intra-atom interactions NBONDS: found 64415 intra-atom interactions NBONDS: found 64401 intra-atom interactions --------------- cycle= 25 ------ stepsize= 0.0001 ----------------------- | Etotal =-254.404 grad(E)=9.705 E(BOND)=23.556 E(ANGL)=113.619 | | E(DIHE)=0.000 E(IMPR)=16.984 E(VDW )=-287.714 E(ELEC)=-154.276 | | E(CDIH)=0.451 E(NOE )=18.829 E(PLAN)=14.147 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0000 ----------------------- | Etotal =-299.431 grad(E)=4.282 E(BOND)=8.033 E(ANGL)=87.345 | | E(DIHE)=0.000 E(IMPR)=13.691 E(VDW )=-287.843 E(ELEC)=-154.122 | | E(CDIH)=0.574 E(NOE )=19.332 E(PLAN)=13.559 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0001 ----------------------- | Etotal =-307.786 grad(E)=1.365 E(BOND)=6.415 E(ANGL)=81.971 | | E(DIHE)=0.000 E(IMPR)=12.631 E(VDW )=-287.252 E(ELEC)=-154.838 | | E(CDIH)=0.789 E(NOE )=19.707 E(PLAN)=12.791 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0000 ----------------------- | Etotal =-310.542 grad(E)=1.688 E(BOND)=6.428 E(ANGL)=80.962 | | E(DIHE)=0.000 E(IMPR)=12.722 E(VDW )=-286.779 E(ELEC)=-156.458 | | E(CDIH)=1.141 E(NOE )=19.343 E(PLAN)=12.099 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0000 ----------------------- | Etotal =-312.669 grad(E)=1.030 E(BOND)=6.153 E(ANGL)=80.540 | | E(DIHE)=0.000 E(IMPR)=12.805 E(VDW )=-286.176 E(ELEC)=-158.913 | | E(CDIH)=1.407 E(NOE )=19.949 E(PLAN)=11.565 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0000 ----------------------- | Etotal =-314.275 grad(E)=1.162 E(BOND)=6.233 E(ANGL)=80.091 | | E(DIHE)=0.000 E(IMPR)=12.863 E(VDW )=-286.150 E(ELEC)=-160.787 | | E(CDIH)=1.311 E(NOE )=20.825 E(PLAN)=11.339 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0001 ----------------------- | Etotal =-315.756 grad(E)=0.720 E(BOND)=6.054 E(ANGL)=79.969 | | E(DIHE)=0.000 E(IMPR)=13.134 E(VDW )=-286.461 E(ELEC)=-161.984 | | E(CDIH)=1.048 E(NOE )=21.059 E(PLAN)=11.425 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0000 ----------------------- | Etotal =-316.444 grad(E)=0.717 E(BOND)=6.021 E(ANGL)=79.828 | | E(DIHE)=0.000 E(IMPR)=13.419 E(VDW )=-286.637 E(ELEC)=-162.914 | | E(CDIH)=0.969 E(NOE )=21.336 E(PLAN)=11.534 | ------------------------------------------------------------------------------- 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 $RMS_BOND set to 0.199137E-02 (real) X-PLOR>evaluate ($v_bond=$violations) EVALUATE: symbol $V_BOND set to 0.000000E+00 (real) X-PLOR>print threshold=5 angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 0 RMS deviation= 0.641 X-PLOR>evaluate ($rms_angl=$result) EVALUATE: symbol $RMS_ANGL set to 0.641434 (real) X-PLOR>evaluate ($v_angl=$violations) EVALUATE: symbol $V_ANGL set to 0.000000E+00 (real) X-PLOR>print threshold=15 dihedrals CODDIH: dihedral type-based parameters retrieved (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 15.000: 0 X-PLOR>evaluate ($rms_dihe=$result) EVALUATE: symbol $RMS_DIHE set to 0.000000E+00 (real) X-PLOR>evaluate ($v_dihe=$violations) EVALUATE: symbol $V_DIHE set to 0.000000E+00 (real) X-PLOR>print threshold=5 impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 0 RMS deviation= 0.392 X-PLOR>evaluate ($rms_impr=$result) EVALUATE: symbol $RMS_IMPR set to 0.392480 (real) X-PLOR>evaluate ($v_impr=$violations) EVALUATE: symbol $V_IMPR set to 0.000000E+00 (real) X-PLOR>print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 100.000 AVERage=center POTEntial=square-well SQCOnstant= 1.000 SQEXponent= 2 SQOFfset= 0.000 ======================================== set-i-atoms A 11 ADE H8 set-j-atoms A 12 URI H6 R= 5.259 NOE= 4.00 (- 1.00/+ 1.00) Delta= -0.259 E(NOE)= 6.692 NOEPRI: RMS diff. = 0.015, #(violat.> 0.2)= 1 of 928 NOEs NOEPRI: RMS diff. class NIL = 0.015, #(viol.> 0.2)= 1 of 928 NOEs X-PLOR>evaluate ($rms_noe=$result) EVALUATE: symbol $RMS_NOE set to 0.151628E-01 (real) X-PLOR>evaluate ($v_noe=$violations) EVALUATE: symbol $V_NOE set to 1.00000 (real) X-PLOR>print threshold=5 cdih Total number of dihedral angle restraints= 203 overall scale = 800.0000 Number of dihedral angle restraints= 203 Number of violations greater than 5.000: 0 RMS deviation= 0.140 X-PLOR>evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.139989 (real) X-PLOR>evaluate ($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 6.02136, angle 79.8281, dihedral 0, improper 13.4188, NOE 21.3356, c-dihedral 0.969462, planar 11.5337, VdW -286.637, elec -162.914, total -316.444 RMSD: bond 1.991372E-03, angle 0.641434, dihedral 0, improper 0.39248, NOE 1.516277E-02, c-dihedral 0.139989 Violations: bond 0, angle 0, 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= 135804 current use= 0 X-PLOR: total CPU time= 2965.8855 s X-PLOR: entry time at 22:45:43 17-Aug-96 X-PLOR: exit time at 23:35:27 17-Aug-96