X-PLOR: V3.840 user: on: Alpha/OSF at: 18-Aug-96 03:14:01 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=16860.6705322266 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 19:23:15 created by user: COOR>ATOM 1 P GUA A 1 -3.962 8.372 3.077 1.00 0.00 A COOR>ATOM 2 O1P GUA A 1 -3.140 8.390 4.314 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 65005 intra-atom interactions --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-53.277 grad(E)=4.294 E(BOND)=16.556 E(ANGL)=134.733 | | E(DIHE)=0.000 E(IMPR)=24.504 E(VDW )=-219.026 E(ELEC)=-101.126 | | E(CDIH)=8.929 E(NOE )=73.332 E(PLAN)=8.822 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =-68.169 grad(E)=3.449 E(BOND)=14.663 E(ANGL)=132.488 | | E(DIHE)=0.000 E(IMPR)=23.684 E(VDW )=-228.452 E(ELEC)=-103.001 | | E(CDIH)=9.121 E(NOE )=73.586 E(PLAN)=9.743 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0000 ----------------------- | Etotal =-77.812 grad(E)=3.517 E(BOND)=14.199 E(ANGL)=132.256 | | E(DIHE)=0.000 E(IMPR)=24.442 E(VDW )=-233.004 E(ELEC)=-106.565 | | E(CDIH)=9.608 E(NOE )=71.385 E(PLAN)=9.868 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0001 ----------------------- | Etotal =-87.162 grad(E)=1.737 E(BOND)=14.646 E(ANGL)=131.009 | | E(DIHE)=0.000 E(IMPR)=24.281 E(VDW )=-238.180 E(ELEC)=-113.276 | | E(CDIH)=9.634 E(NOE )=74.170 E(PLAN)=10.555 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0000 ----------------------- | Etotal =-92.103 grad(E)=2.194 E(BOND)=15.060 E(ANGL)=130.397 | | E(DIHE)=0.000 E(IMPR)=24.027 E(VDW )=-239.149 E(ELEC)=-116.874 | | E(CDIH)=9.532 E(NOE )=74.083 E(PLAN)=10.822 | ------------------------------------------------------------------------------- NBONDS: found 65183 intra-atom interactions --------------- cycle= 150 ------ stepsize= 0.0001 ----------------------- | Etotal =-97.235 grad(E)=2.087 E(BOND)=15.059 E(ANGL)=127.233 | | E(DIHE)=0.000 E(IMPR)=23.298 E(VDW )=-238.994 E(ELEC)=-120.867 | | E(CDIH)=9.480 E(NOE )=76.517 E(PLAN)=11.040 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0000 ----------------------- | Etotal =-101.006 grad(E)=1.985 E(BOND)=14.504 E(ANGL)=123.564 | | E(DIHE)=0.000 E(IMPR)=22.787 E(VDW )=-238.479 E(ELEC)=-123.361 | | E(CDIH)=9.454 E(NOE )=79.222 E(PLAN)=11.303 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0001 ----------------------- | Etotal =-103.631 grad(E)=1.646 E(BOND)=14.790 E(ANGL)=123.518 | | E(DIHE)=0.000 E(IMPR)=23.641 E(VDW )=-241.076 E(ELEC)=-126.173 | | E(CDIH)=8.731 E(NOE )=81.425 E(PLAN)=11.513 | ------------------------------------------------------------------------------- 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= 728847283. ASSVEL: maxwell distribution CENMAS: Information about center of free masses position [A] : 0.07679 -0.01644 0.05872 velocity [A/ps] : 0.24396 0.24153 -0.08322 ang. mom. [amu A/ps] : 8431.88018 -7738.78202 6198.44596 kin. ener. [Kcal/mol] : 1.00575 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.07679 -0.01644 0.05872 velocity [A/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)=496.462 E(kin)=600.093 temperature=297.371 | | Etotal =-103.631 grad(E)=1.646 E(BOND)=14.790 E(ANGL)=123.518 | | E(DIHE)=0.000 E(IMPR)=23.641 E(VDW )=-241.076 E(ELEC)=-126.173 | | E(CDIH)=8.731 E(NOE )=81.425 E(PLAN)=11.513 | ------------------------------------------------------------------------------- NBONDS: found 65324 intra-atom interactions %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.50 A apart NBONDS: found 65402 intra-atom interactions %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.48 A apart NBONDS: found 65534 intra-atom interactions NBONDS: found 65600 intra-atom interactions NBONDS: found 65631 intra-atom interactions NBONDS: found 65622 intra-atom interactions %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.49 A apart NBONDS: found 65598 intra-atom interactions %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.49 A apart NBONDS: found 65614 intra-atom interactions WRITEC: CORD sets starting from step 200 are written every 200 steps WRITEC: where 677 atoms are "free" %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.46 A apart NBONDS: found 65659 intra-atom interactions %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.48 A apart NBONDS: found 65636 intra-atom interactions --------------- step= 250 at 0.12500 ps -------------------------------- | E(kin)+E(total)=1092.243 E(kin)=581.145 temperature=287.982 | | Etotal =511.097 grad(E)=70.021 E(BOND)=201.542 E(ANGL)=419.549 | | E(DIHE)=0.000 E(IMPR)=93.134 E(VDW )=-228.143 E(ELEC)=-124.001 | | E(CDIH)=11.854 E(NOE )=121.636 E(PLAN)=15.528 | ------------------------------------------------------------------------------- NBONDS: found 65684 intra-atom interactions %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.48 A apart NBONDS: found 65786 intra-atom interactions %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.45 A apart NBONDS: found 65884 intra-atom interactions %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.50 A apart NBONDS: found 66044 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.48 A apart NBONDS: found 66147 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.42 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.49 A apart NBONDS: found 66175 intra-atom interactions --------------- step= 500 at 0.25000 ps -------------------------------- | E(kin)+E(total)=1078.659 E(kin)=601.019 temperature=297.830 | | Etotal =477.639 grad(E)=65.063 E(BOND)=222.441 E(ANGL)=374.477 | | E(DIHE)=0.000 E(IMPR)=103.454 E(VDW )=-228.501 E(ELEC)=-146.094 | | E(CDIH)=9.454 E(NOE )=129.896 E(PLAN)=12.512 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.41 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.48 A apart NBONDS: found 66173 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.47 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.47 A apart NBONDS: found 66183 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.48 A apart NBONDS: found 66118 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.44 A apart NBONDS: found 66049 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.43 A apart NBONDS: found 66025 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.44 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.49 A apart NBONDS: found 65997 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.50 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.47 A apart NBONDS: found 65973 intra-atom interactions %atoms "A -11 -ADE -O2' " and "A -12 -URI -H5' " only 1.47 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.46 A apart NBONDS: found 66065 intra-atom interactions --------------- step= 750 at 0.37500 ps -------------------------------- | E(kin)+E(total)=1084.363 E(kin)=615.946 temperature=305.227 | | Etotal =468.417 grad(E)=65.845 E(BOND)=205.233 E(ANGL)=377.328 | | E(DIHE)=0.000 E(IMPR)=100.392 E(VDW )=-226.590 E(ELEC)=-130.775 | | E(CDIH)=13.143 E(NOE )=112.072 E(PLAN)=17.614 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.42 A apart %atoms "A -11 -ADE -O2' " and "A -12 -URI -H5' " only 1.47 A apart NBONDS: found 66098 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.34 A apart NBONDS: found 66164 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.43 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.47 A apart NBONDS: found 66306 intra-atom interactions %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H5' " only 1.31 A apart NBONDS: found 66546 intra-atom interactions %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H5' " only 1.35 A apart %atoms "A -11 -ADE -O2' " and "A -12 -URI -H5' " only 1.39 A apart NBONDS: found 66566 intra-atom interactions --------------- step= 1000 at 0.50000 ps -------------------------------- | E(kin)+E(total)=1094.265 E(kin)=603.448 temperature=299.034 | | Etotal =490.817 grad(E)=67.508 E(BOND)=230.635 E(ANGL)=365.972 | | E(DIHE)=0.000 E(IMPR)=105.706 E(VDW )=-235.547 E(ELEC)=-129.463 | | E(CDIH)=21.762 E(NOE )=115.775 E(PLAN)=15.976 | ------------------------------------------------------------------------------- %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H5' " only 1.35 A apart %atoms "A -11 -ADE -O2' " and "A -12 -URI -H5' " only 1.49 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.46 A apart NBONDS: found 66498 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.45 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H5' " only 1.46 A apart %atoms "A -11 -ADE -O2' " and "A -12 -URI -H5' " only 1.48 A apart NBONDS: found 66451 intra-atom interactions NBONDS: found 66409 intra-atom interactions NBONDS: found 66291 intra-atom interactions %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.49 A apart NBONDS: found 66212 intra-atom interactions %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.45 A apart NBONDS: found 66097 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.44 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.45 A apart NBONDS: found 66018 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.44 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.45 A apart NBONDS: found 65933 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.44 A apart NBONDS: found 65942 intra-atom interactions --------------- step= 1250 at 0.62500 ps -------------------------------- | E(kin)+E(total)=1073.959 E(kin)=612.731 temperature=303.634 | | Etotal =461.229 grad(E)=62.764 E(BOND)=212.666 E(ANGL)=366.104 | | E(DIHE)=0.000 E(IMPR)=86.992 E(VDW )=-225.119 E(ELEC)=-132.639 | | E(CDIH)=11.371 E(NOE )=126.328 E(PLAN)=15.525 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.48 A apart NBONDS: found 65956 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.44 A apart %atoms "A -11 -ADE -O2' " and "A -12 -URI -H5' " only 1.46 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.49 A apart NBONDS: found 66090 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.31 A apart %atoms "A -11 -ADE -O2' " and "A -12 -URI -H5' " only 1.44 A apart NBONDS: found 66134 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.31 A apart %atoms "A -11 -ADE -O2' " and "A -12 -URI -H5' " only 1.48 A apart %atoms "A -12 -URI -O2 " and "A -14 -ADE -H61 " only 1.49 A apart NBONDS: found 66069 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.38 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H5' " only 1.49 A apart NBONDS: found 66064 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.45 A apart NBONDS: found 66064 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.43 A apart NBONDS: found 66085 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.40 A apart %atoms "A -12 -URI -O2 " and "A -14 -ADE -H61 " only 1.48 A apart NBONDS: found 66076 intra-atom interactions --------------- step= 1500 at 0.75000 ps -------------------------------- | E(kin)+E(total)=1056.991 E(kin)=617.504 temperature=305.999 | | Etotal =439.488 grad(E)=62.931 E(BOND)=200.021 E(ANGL)=367.056 | | E(DIHE)=0.000 E(IMPR)=102.533 E(VDW )=-238.486 E(ELEC)=-134.185 | | E(CDIH)=6.002 E(NOE )=124.049 E(PLAN)=12.498 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.37 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H5' " only 1.50 A apart NBONDS: found 66119 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.37 A apart NBONDS: found 66143 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.41 A apart NBONDS: found 66135 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.41 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H5' " only 1.49 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.46 A apart NBONDS: found 66135 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.44 A apart NBONDS: found 66155 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.50 A apart NBONDS: found 66239 intra-atom interactions %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.49 A apart NBONDS: found 66287 intra-atom interactions --------------- step= 1750 at 0.87500 ps -------------------------------- | E(kin)+E(total)=1053.849 E(kin)=597.582 temperature=296.127 | | Etotal =456.267 grad(E)=63.258 E(BOND)=221.095 E(ANGL)=381.501 | | E(DIHE)=0.000 E(IMPR)=84.160 E(VDW )=-228.260 E(ELEC)=-135.395 | | E(CDIH)=13.631 E(NOE )=103.577 E(PLAN)=15.958 | ------------------------------------------------------------------------------- %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.45 A apart NBONDS: found 66280 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.47 A apart NBONDS: found 66210 intra-atom interactions NBONDS: found 66247 intra-atom interactions %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.46 A apart NBONDS: found 66191 intra-atom interactions %atoms "A -13 -ADE -HO2'" and "A -14 -ADE -H5' " only 1.44 A apart NBONDS: found 66153 intra-atom interactions NBONDS: found 66177 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.47 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.44 A apart NBONDS: found 66178 intra-atom interactions %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.43 A apart NBONDS: found 66184 intra-atom interactions NBONDS: found 66213 intra-atom interactions --------------- step= 2000 at 1.00000 ps -------------------------------- | E(kin)+E(total)=1060.977 E(kin)=614.743 temperature=304.631 | | Etotal =446.234 grad(E)=62.764 E(BOND)=225.038 E(ANGL)=347.781 | | E(DIHE)=0.000 E(IMPR)=100.882 E(VDW )=-238.269 E(ELEC)=-124.804 | | E(CDIH)=7.389 E(NOE )=115.507 E(PLAN)=12.711 | ------------------------------------------------------------------------------- NBONDS: found 66219 intra-atom interactions NBONDS: found 66193 intra-atom interactions NBONDS: found 66202 intra-atom interactions NBONDS: found 66206 intra-atom interactions NBONDS: found 66175 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -H5' " only 1.48 A apart NBONDS: found 66121 intra-atom interactions NBONDS: found 66068 intra-atom interactions NBONDS: found 66071 intra-atom interactions NBONDS: found 66098 intra-atom interactions NBONDS: found 66083 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.44 A apart NBONDS: found 66102 intra-atom interactions --------------- step= 2250 at 1.12500 ps -------------------------------- | E(kin)+E(total)=1046.569 E(kin)=601.618 temperature=298.127 | | Etotal =444.951 grad(E)=63.573 E(BOND)=223.858 E(ANGL)=366.301 | | E(DIHE)=0.000 E(IMPR)=88.478 E(VDW )=-241.679 E(ELEC)=-132.617 | | E(CDIH)=5.587 E(NOE )=116.248 E(PLAN)=18.775 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.40 A apart NBONDS: found 66124 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.42 A apart NBONDS: found 66107 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.43 A apart NBONDS: found 66084 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.37 A apart NBONDS: found 66083 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.39 A apart NBONDS: found 66095 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.41 A apart NBONDS: found 66122 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.38 A apart %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -H5' " only 1.48 A apart NBONDS: found 66196 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.36 A apart NBONDS: found 66288 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.39 A apart NBONDS: found 66430 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.41 A apart NBONDS: found 66518 intra-atom interactions NBONDS: found 66689 intra-atom interactions --------------- step= 2500 at 1.25000 ps -------------------------------- | E(kin)+E(total)=1062.023 E(kin)=569.796 temperature=282.358 | | Etotal =492.228 grad(E)=66.070 E(BOND)=232.969 E(ANGL)=381.180 | | E(DIHE)=0.000 E(IMPR)=104.078 E(VDW )=-246.865 E(ELEC)=-131.446 | | E(CDIH)=12.897 E(NOE )=122.811 E(PLAN)=16.605 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=1068.073 E(kin)=603.322 temperature=298.971 | | Etotal =464.751 grad(E)=64.418 E(BOND)=211.836 E(ANGL)=377.865 | | E(DIHE)=0.000 E(IMPR)=93.771 E(VDW )=-233.131 E(ELEC)=-132.005 | | E(CDIH)=12.284 E(NOE )=118.344 E(PLAN)=15.787 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=42.212 E(kin)=22.083 temperature=10.943 | | Etotal =31.241 grad(E)=1.921 E(BOND)=12.479 E(ANGL)=16.752 | | E(DIHE)=0.000 E(IMPR)=7.744 E(VDW )=7.147 E(ELEC)=4.780 | | E(CDIH)=4.552 E(NOE )=9.089 E(PLAN)=2.315 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.49 A apart %atoms "A -13 -ADE -HO2'" and "A -14 -ADE -H5' " only 1.49 A apart NBONDS: found 66775 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.44 A apart NBONDS: found 66785 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.41 A apart NBONDS: found 66882 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.43 A apart NBONDS: found 66962 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.41 A apart %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.48 A apart NBONDS: found 67021 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.45 A apart %atoms "A -9 -URI -HO2'" and "A -10 -CYT -H2' " only 1.49 A apart %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.50 A apart NBONDS: found 67066 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.49 A apart NBONDS: found 67153 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.48 A apart NBONDS: found 67318 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.45 A apart NBONDS: found 67412 intra-atom interactions --------------- step= 2750 at 1.37500 ps -------------------------------- | E(kin)+E(total)=1063.288 E(kin)=617.574 temperature=306.034 | | Etotal =445.713 grad(E)=63.269 E(BOND)=192.616 E(ANGL)=389.858 | | E(DIHE)=0.000 E(IMPR)=95.595 E(VDW )=-228.586 E(ELEC)=-123.222 | | E(CDIH)=14.832 E(NOE )=92.191 E(PLAN)=12.429 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.40 A apart %atoms "A -11 -ADE -O2' " and "A -12 -URI -H5' " only 1.49 A apart NBONDS: found 67458 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.45 A apart NBONDS: found 67507 intra-atom interactions NBONDS: found 67516 intra-atom interactions NBONDS: found 67516 intra-atom interactions NBONDS: found 67567 intra-atom interactions NBONDS: found 67633 intra-atom interactions NBONDS: found 67672 intra-atom interactions NBONDS: found 67699 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.43 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.49 A apart NBONDS: found 67710 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.36 A apart NBONDS: found 67715 intra-atom interactions --------------- step= 3000 at 1.50000 ps -------------------------------- | E(kin)+E(total)=1077.116 E(kin)=637.434 temperature=315.875 | | Etotal =439.682 grad(E)=63.828 E(BOND)=218.429 E(ANGL)=354.902 | | E(DIHE)=0.000 E(IMPR)=89.802 E(VDW )=-232.522 E(ELEC)=-126.901 | | E(CDIH)=8.456 E(NOE )=112.543 E(PLAN)=14.972 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.42 A apart NBONDS: found 67806 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.44 A apart NBONDS: found 67870 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.41 A apart NBONDS: found 67894 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.39 A apart NBONDS: found 67981 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.36 A apart NBONDS: found 68006 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.39 A apart %atoms "A -11 -ADE -O2' " and "A -12 -URI -H5' " only 1.47 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.46 A apart NBONDS: found 68042 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.40 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.48 A apart NBONDS: found 68077 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.35 A apart NBONDS: found 68025 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.35 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.49 A apart NBONDS: found 67970 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.36 A apart NBONDS: found 67939 intra-atom interactions --------------- step= 3250 at 1.62500 ps -------------------------------- | E(kin)+E(total)=1063.250 E(kin)=611.954 temperature=303.249 | | Etotal =451.296 grad(E)=63.013 E(BOND)=210.028 E(ANGL)=372.973 | | E(DIHE)=0.000 E(IMPR)=95.185 E(VDW )=-242.985 E(ELEC)=-125.674 | | E(CDIH)=10.970 E(NOE )=116.138 E(PLAN)=14.661 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.37 A apart NBONDS: found 67905 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.44 A apart NBONDS: found 67853 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.46 A apart NBONDS: found 67852 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.42 A apart %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -H5' " only 1.50 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.50 A apart NBONDS: found 67907 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.37 A apart NBONDS: found 67989 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.37 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.45 A apart NBONDS: found 68049 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.40 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.46 A apart NBONDS: found 68108 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.38 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.48 A apart NBONDS: found 68152 intra-atom interactions --------------- step= 3500 at 1.75000 ps -------------------------------- | E(kin)+E(total)=1090.065 E(kin)=617.888 temperature=306.189 | | Etotal =472.177 grad(E)=65.724 E(BOND)=224.963 E(ANGL)=389.568 | | E(DIHE)=0.000 E(IMPR)=87.953 E(VDW )=-238.528 E(ELEC)=-128.644 | | E(CDIH)=8.580 E(NOE )=118.716 E(PLAN)=9.569 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.40 A apart NBONDS: found 68157 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.44 A apart NBONDS: found 68096 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.42 A apart NBONDS: found 68039 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.44 A apart NBONDS: found 67964 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.48 A apart NBONDS: found 67840 intra-atom interactions NBONDS: found 67718 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.47 A apart NBONDS: found 67600 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.39 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H5' " only 1.40 A apart NBONDS: found 67428 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.37 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H5' " only 1.43 A apart NBONDS: found 67315 intra-atom interactions --------------- step= 3750 at 1.87500 ps -------------------------------- | E(kin)+E(total)=1075.923 E(kin)=601.986 temperature=298.309 | | Etotal =473.937 grad(E)=62.765 E(BOND)=218.668 E(ANGL)=378.384 | | E(DIHE)=0.000 E(IMPR)=92.437 E(VDW )=-229.757 E(ELEC)=-129.371 | | E(CDIH)=4.868 E(NOE )=120.801 E(PLAN)=17.907 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.41 A apart NBONDS: found 67292 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.44 A apart NBONDS: found 67357 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.42 A apart NBONDS: found 67467 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.40 A apart NBONDS: found 67553 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.36 A apart NBONDS: found 67572 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.38 A apart NBONDS: found 67634 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.41 A apart NBONDS: found 67694 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.41 A apart NBONDS: found 67721 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.45 A apart %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -H5' " only 1.45 A apart %atoms "A -14 -ADE -HO2'" and "A -15 -CYT -H5' " only 1.49 A apart NBONDS: found 67727 intra-atom interactions --------------- step= 4000 at 2.00000 ps -------------------------------- | E(kin)+E(total)=1099.318 E(kin)=582.329 temperature=288.568 | | Etotal =516.989 grad(E)=64.745 E(BOND)=211.913 E(ANGL)=400.888 | | E(DIHE)=0.000 E(IMPR)=129.532 E(VDW )=-244.433 E(ELEC)=-127.677 | | E(CDIH)=13.731 E(NOE )=115.938 E(PLAN)=17.097 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.35 A apart NBONDS: found 67782 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.43 A apart NBONDS: found 67781 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.50 A apart NBONDS: found 67785 intra-atom interactions NBONDS: found 67817 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.44 A apart NBONDS: found 67769 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.41 A apart NBONDS: found 67836 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.40 A apart NBONDS: found 67884 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.44 A apart %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.42 A apart NBONDS: found 67924 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.42 A apart NBONDS: found 67856 intra-atom interactions --------------- step= 4250 at 2.12500 ps -------------------------------- | E(kin)+E(total)=1066.116 E(kin)=588.948 temperature=291.849 | | Etotal =477.168 grad(E)=64.641 E(BOND)=218.160 E(ANGL)=376.196 | | E(DIHE)=0.000 E(IMPR)=102.761 E(VDW )=-245.343 E(ELEC)=-137.931 | | E(CDIH)=14.672 E(NOE )=126.120 E(PLAN)=22.534 | ------------------------------------------------------------------------------- %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.47 A apart NBONDS: found 67780 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.46 A apart NBONDS: found 67725 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.42 A apart NBONDS: found 67732 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.48 A apart NBONDS: found 67725 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.49 A apart NBONDS: found 67728 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.47 A apart NBONDS: found 67807 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.42 A apart NBONDS: found 67854 intra-atom interactions --------------- step= 4500 at 2.25000 ps -------------------------------- | E(kin)+E(total)=1076.853 E(kin)=606.871 temperature=300.730 | | Etotal =469.983 grad(E)=62.983 E(BOND)=218.964 E(ANGL)=366.282 | | E(DIHE)=0.000 E(IMPR)=107.612 E(VDW )=-231.625 E(ELEC)=-135.711 | | E(CDIH)=6.338 E(NOE )=122.051 E(PLAN)=16.071 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.42 A apart NBONDS: found 67894 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.37 A apart %atoms "A -12 -URI -O2 " and "A -14 -ADE -H61 " only 1.47 A apart NBONDS: found 67936 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.42 A apart %atoms "A -11 -ADE -O2' " and "A -12 -URI -H5' " only 1.46 A apart %atoms "A -12 -URI -O2 " and "A -14 -ADE -H61 " only 1.50 A apart NBONDS: found 68004 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.35 A apart %atoms "A -11 -ADE -O2' " and "A -12 -URI -H5' " only 1.49 A apart NBONDS: found 67931 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.43 A apart NBONDS: found 67908 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.47 A apart %atoms "A -11 -ADE -O2' " and "A -12 -URI -H5' " only 1.48 A apart NBONDS: found 67772 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.48 A apart %atoms "A -13 -ADE -HO2'" and "A -14 -ADE -H5' " only 1.50 A apart NBONDS: found 67702 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.47 A apart NBONDS: found 67583 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.36 A apart NBONDS: found 67506 intra-atom interactions --------------- step= 4750 at 2.37500 ps -------------------------------- | E(kin)+E(total)=1061.524 E(kin)=606.574 temperature=300.583 | | Etotal =454.950 grad(E)=64.055 E(BOND)=200.261 E(ANGL)=377.070 | | E(DIHE)=0.000 E(IMPR)=95.183 E(VDW )=-232.621 E(ELEC)=-128.028 | | E(CDIH)=13.584 E(NOE )=112.593 E(PLAN)=16.909 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.34 A apart NBONDS: found 67386 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.37 A apart NBONDS: found 67357 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.48 A apart NBONDS: found 67251 intra-atom interactions %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.46 A apart NBONDS: found 67228 intra-atom interactions %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.44 A apart NBONDS: found 67254 intra-atom interactions %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.39 A apart NBONDS: found 67320 intra-atom interactions %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.43 A apart NBONDS: found 67325 intra-atom interactions NBONDS: found 67366 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.50 A apart NBONDS: found 67458 intra-atom interactions --------------- step= 5000 at 2.50000 ps -------------------------------- | E(kin)+E(total)=1063.782 E(kin)=633.433 temperature=313.892 | | Etotal =430.349 grad(E)=61.872 E(BOND)=200.254 E(ANGL)=372.178 | | E(DIHE)=0.000 E(IMPR)=94.932 E(VDW )=-244.613 E(ELEC)=-133.183 | | E(CDIH)=10.476 E(NOE )=116.481 E(PLAN)=13.826 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=1070.805 E(kin)=605.489 temperature=300.045 | | Etotal =465.316 grad(E)=64.357 E(BOND)=217.139 E(ANGL)=379.053 | | E(DIHE)=0.000 E(IMPR)=97.529 E(VDW )=-241.431 E(ELEC)=-129.862 | | E(CDIH)=11.756 E(NOE )=115.164 E(PLAN)=15.968 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=10.552 E(kin)=12.401 temperature=6.145 | | Etotal =15.802 grad(E)=1.268 E(BOND)=10.285 E(ANGL)=12.911 | | E(DIHE)=0.000 E(IMPR)=8.508 E(VDW )=6.985 E(ELEC)=4.212 | | E(CDIH)=3.751 E(NOE )=9.319 E(PLAN)=2.511 | ------------------------------------------------------------------------------- --------------- averages for last 5000 steps ----------------------------- | E(kin)+E(total)=1069.439 E(kin)=604.406 temperature=299.508 | | Etotal =465.033 grad(E)=64.387 E(BOND)=214.487 E(ANGL)=378.459 | | E(DIHE)=0.000 E(IMPR)=95.650 E(VDW )=-237.281 E(ELEC)=-130.934 | | E(CDIH)=12.020 E(NOE )=116.754 E(PLAN)=15.878 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 5000 steps ----------------------- | E(kin)+E(total)=30.797 E(kin)=17.942 temperature=8.891 | | Etotal =24.758 grad(E)=1.628 E(BOND)=11.738 E(ANGL)=14.967 | | E(DIHE)=0.000 E(IMPR)=8.349 E(VDW )=8.195 E(ELEC)=4.630 | | E(CDIH)=4.179 E(NOE )=9.341 E(PLAN)=2.417 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.43 A apart NBONDS: found 67489 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.49 A apart NBONDS: found 67538 intra-atom interactions %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.49 A apart NBONDS: found 67514 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.47 A apart NBONDS: found 67551 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.42 A apart %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.46 A apart NBONDS: found 67580 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.42 A apart %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.33 A apart %atoms "A -14 -ADE -HO2'" and "A -15 -CYT -H5' " only 1.48 A apart NBONDS: found 67548 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.41 A apart NBONDS: found 67522 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.41 A apart NBONDS: found 67510 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.44 A apart NBONDS: found 67453 intra-atom interactions --------------- step= 5250 at 2.62500 ps -------------------------------- | E(kin)+E(total)=1078.723 E(kin)=600.172 temperature=297.411 | | Etotal =478.550 grad(E)=66.398 E(BOND)=221.660 E(ANGL)=394.162 | | E(DIHE)=0.000 E(IMPR)=111.602 E(VDW )=-234.922 E(ELEC)=-132.127 | | E(CDIH)=8.574 E(NOE )=93.462 E(PLAN)=16.140 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.49 A apart NBONDS: found 67411 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.41 A apart NBONDS: found 67349 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.44 A apart NBONDS: found 67246 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.39 A apart NBONDS: found 67217 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.39 A apart NBONDS: found 67159 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.49 A apart NBONDS: found 67136 intra-atom interactions NBONDS: found 66993 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.37 A apart NBONDS: found 67012 intra-atom interactions --------------- step= 5500 at 2.75000 ps -------------------------------- | E(kin)+E(total)=1060.572 E(kin)=612.200 temperature=303.371 | | Etotal =448.372 grad(E)=64.599 E(BOND)=216.302 E(ANGL)=363.789 | | E(DIHE)=0.000 E(IMPR)=102.578 E(VDW )=-236.399 E(ELEC)=-134.588 | | E(CDIH)=14.429 E(NOE )=109.746 E(PLAN)=12.515 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.33 A apart NBONDS: found 67046 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.35 A apart NBONDS: found 66971 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.36 A apart NBONDS: found 66937 intra-atom interactions NBONDS: found 66827 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.47 A apart NBONDS: found 66807 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.39 A apart NBONDS: found 66863 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.40 A apart NBONDS: found 66842 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.38 A apart NBONDS: found 66798 intra-atom interactions --------------- step= 5750 at 2.87500 ps -------------------------------- | E(kin)+E(total)=1055.670 E(kin)=610.108 temperature=302.334 | | Etotal =445.563 grad(E)=64.807 E(BOND)=224.392 E(ANGL)=376.422 | | E(DIHE)=0.000 E(IMPR)=98.287 E(VDW )=-235.917 E(ELEC)=-136.512 | | E(CDIH)=9.924 E(NOE )=92.595 E(PLAN)=16.371 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.45 A apart NBONDS: found 66729 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.46 A apart NBONDS: found 66695 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.40 A apart NBONDS: found 66625 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.45 A apart NBONDS: found 66533 intra-atom interactions NBONDS: found 66357 intra-atom interactions NBONDS: found 66329 intra-atom interactions --------------- step= 6000 at 3.00000 ps -------------------------------- | E(kin)+E(total)=1074.421 E(kin)=605.490 temperature=300.046 | | Etotal =468.931 grad(E)=66.214 E(BOND)=217.745 E(ANGL)=384.789 | | E(DIHE)=0.000 E(IMPR)=101.560 E(VDW )=-240.403 E(ELEC)=-130.705 | | E(CDIH)=12.593 E(NOE )=105.323 E(PLAN)=18.030 | ------------------------------------------------------------------------------- NBONDS: found 66338 intra-atom interactions NBONDS: found 66340 intra-atom interactions NBONDS: found 66386 intra-atom interactions NBONDS: found 66469 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.39 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H5' " only 1.30 A apart NBONDS: found 66604 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.49 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H5' " only 1.45 A apart NBONDS: found 66680 intra-atom interactions --------------- step= 6250 at 3.12500 ps -------------------------------- | E(kin)+E(total)=1061.478 E(kin)=612.290 temperature=303.415 | | Etotal =449.189 grad(E)=65.004 E(BOND)=222.251 E(ANGL)=380.201 | | E(DIHE)=0.000 E(IMPR)=84.657 E(VDW )=-227.340 E(ELEC)=-133.148 | | E(CDIH)=6.629 E(NOE )=101.940 E(PLAN)=13.999 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.47 A apart NBONDS: found 66736 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.44 A apart NBONDS: found 66765 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.44 A apart NBONDS: found 66732 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.47 A apart NBONDS: found 66662 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.37 A apart NBONDS: found 66516 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.34 A apart NBONDS: found 66344 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.43 A apart %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.40 A apart NBONDS: found 66251 intra-atom interactions --------------- step= 6500 at 3.25000 ps -------------------------------- | E(kin)+E(total)=1066.447 E(kin)=610.482 temperature=302.519 | | Etotal =455.965 grad(E)=65.634 E(BOND)=223.631 E(ANGL)=377.146 | | E(DIHE)=0.000 E(IMPR)=94.947 E(VDW )=-242.306 E(ELEC)=-133.888 | | E(CDIH)=11.410 E(NOE )=112.249 E(PLAN)=12.777 | ------------------------------------------------------------------------------- %atoms "A -8 -CYT -H41 " and "A -11 -ADE -H62 " only 1.33 A apart %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.47 A apart %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.34 A apart NBONDS: found 66145 intra-atom interactions %atoms "A -8 -CYT -H41 " and "A -11 -ADE -H62 " only 1.46 A apart %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.48 A apart NBONDS: found 66140 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.47 A apart NBONDS: found 66169 intra-atom interactions NBONDS: found 66283 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.48 A apart NBONDS: found 66419 intra-atom interactions %atoms "A -8 -CYT -H41 " and "A -11 -ADE -H62 " only 1.44 A apart %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.43 A apart NBONDS: found 66546 intra-atom interactions --------------- step= 6750 at 3.37500 ps -------------------------------- | E(kin)+E(total)=1063.034 E(kin)=602.132 temperature=298.382 | | Etotal =460.902 grad(E)=66.083 E(BOND)=214.923 E(ANGL)=391.571 | | E(DIHE)=0.000 E(IMPR)=89.448 E(VDW )=-249.025 E(ELEC)=-125.123 | | E(CDIH)=5.185 E(NOE )=117.084 E(PLAN)=16.839 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.38 A apart NBONDS: found 66713 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.37 A apart NBONDS: found 66824 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.35 A apart NBONDS: found 66956 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.41 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.47 A apart NBONDS: found 66981 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.42 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.48 A apart NBONDS: found 66983 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.45 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.45 A apart NBONDS: found 66990 intra-atom interactions --------------- step= 7000 at 3.50000 ps -------------------------------- | E(kin)+E(total)=1072.928 E(kin)=609.326 temperature=301.947 | | Etotal =463.602 grad(E)=66.048 E(BOND)=209.379 E(ANGL)=379.538 | | E(DIHE)=0.000 E(IMPR)=102.188 E(VDW )=-235.899 E(ELEC)=-122.236 | | E(CDIH)=8.313 E(NOE )=114.024 E(PLAN)=8.295 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.49 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.45 A apart NBONDS: found 66979 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.46 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.49 A apart NBONDS: found 66935 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.47 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H5' " only 1.46 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.48 A apart NBONDS: found 66907 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.44 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H5' " only 1.43 A apart %atoms "A -11 -ADE -O2' " and "A -12 -URI -H5' " only 1.46 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.49 A apart NBONDS: found 66895 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.35 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.50 A apart NBONDS: found 66912 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.33 A apart %atoms "A -12 -URI -O2 " and "A -14 -ADE -H61 " only 1.48 A apart NBONDS: found 66948 intra-atom interactions --------------- step= 7250 at 3.62500 ps -------------------------------- | E(kin)+E(total)=1090.661 E(kin)=601.523 temperature=298.080 | | Etotal =489.138 grad(E)=67.028 E(BOND)=231.862 E(ANGL)=406.987 | | E(DIHE)=0.000 E(IMPR)=98.599 E(VDW )=-232.778 E(ELEC)=-129.180 | | E(CDIH)=11.874 E(NOE )=88.610 E(PLAN)=13.164 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.37 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H5' " only 1.48 A apart %atoms "A -12 -URI -O2 " and "A -14 -ADE -H61 " only 1.42 A apart NBONDS: found 66834 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.43 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H5' " only 1.49 A apart %atoms "A -12 -URI -O2 " and "A -14 -ADE -H61 " only 1.49 A apart NBONDS: found 66786 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.43 A apart %atoms "A -12 -URI -O2 " and "A -14 -ADE -H61 " only 1.47 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.49 A apart NBONDS: found 66788 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.46 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.48 A apart NBONDS: found 66790 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.47 A apart NBONDS: found 66840 intra-atom interactions --------------- step= 7500 at 3.75000 ps -------------------------------- | E(kin)+E(total)=1074.758 E(kin)=598.310 temperature=296.488 | | Etotal =476.448 grad(E)=67.943 E(BOND)=239.691 E(ANGL)=377.597 | | E(DIHE)=0.000 E(IMPR)=96.954 E(VDW )=-226.746 E(ELEC)=-138.370 | | E(CDIH)=8.940 E(NOE )=104.086 E(PLAN)=14.296 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=1068.510 E(kin)=605.403 temperature=300.003 | | Etotal =463.107 grad(E)=65.825 E(BOND)=218.022 E(ANGL)=382.965 | | E(DIHE)=0.000 E(IMPR)=97.984 E(VDW )=-239.341 E(ELEC)=-131.451 | | E(CDIH)=11.228 E(NOE )=108.875 E(PLAN)=14.824 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=11.483 E(kin)=11.869 temperature=5.881 | | Etotal =16.109 grad(E)=1.380 E(BOND)=10.660 E(ANGL)=11.886 | | E(DIHE)=0.000 E(IMPR)=7.937 E(VDW )=7.440 E(ELEC)=4.959 | | E(CDIH)=3.601 E(NOE )=9.539 E(PLAN)=2.253 | ------------------------------------------------------------------------------- --------------- averages for last 7500 steps ----------------------------- | E(kin)+E(total)=1069.129 E(kin)=604.738 temperature=299.673 | | Etotal =464.391 grad(E)=64.867 E(BOND)=215.666 E(ANGL)=379.961 | | E(DIHE)=0.000 E(IMPR)=96.428 E(VDW )=-237.968 E(ELEC)=-131.106 | | E(CDIH)=11.756 E(NOE )=114.128 E(PLAN)=15.526 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 7500 steps ----------------------- | E(kin)+E(total)=26.009 E(kin)=16.180 temperature=8.018 | | Etotal =22.270 grad(E)=1.691 E(BOND)=11.511 E(ANGL)=14.176 | | E(DIHE)=0.000 E(IMPR)=8.287 E(VDW )=8.010 E(ELEC)=4.749 | | E(CDIH)=4.013 E(NOE )=10.114 E(PLAN)=2.415 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.36 A apart NBONDS: found 66827 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.39 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.47 A apart NBONDS: found 66796 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.41 A apart NBONDS: found 66788 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.37 A apart %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -H5' " only 1.50 A apart NBONDS: found 66576 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.37 A apart NBONDS: found 66543 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.49 A apart NBONDS: found 66494 intra-atom interactions --------------- step= 7750 at 3.87500 ps -------------------------------- | E(kin)+E(total)=1060.228 E(kin)=632.345 temperature=313.354 | | Etotal =427.882 grad(E)=64.290 E(BOND)=210.967 E(ANGL)=361.629 | | E(DIHE)=0.000 E(IMPR)=91.468 E(VDW )=-242.656 E(ELEC)=-131.443 | | E(CDIH)=16.831 E(NOE )=109.806 E(PLAN)=11.282 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.49 A apart NBONDS: found 66414 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.49 A apart NBONDS: found 66390 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.43 A apart NBONDS: found 66485 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.40 A apart NBONDS: found 66575 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.40 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H5' " only 1.48 A apart NBONDS: found 66690 intra-atom interactions --------------- step= 8000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=1069.761 E(kin)=604.304 temperature=299.458 | | Etotal =465.457 grad(E)=68.383 E(BOND)=236.948 E(ANGL)=379.822 | | E(DIHE)=0.000 E(IMPR)=88.996 E(VDW )=-233.100 E(ELEC)=-139.775 | | E(CDIH)=10.153 E(NOE )=106.977 E(PLAN)=15.437 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.40 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H5' " only 1.48 A apart NBONDS: found 66735 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.45 A apart NBONDS: found 66827 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.49 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H5' " only 1.49 A apart %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -H5' " only 1.39 A apart NBONDS: found 66777 intra-atom interactions NBONDS: found 66703 intra-atom interactions NBONDS: found 66752 intra-atom interactions NBONDS: found 66701 intra-atom interactions NBONDS: found 66744 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.47 A apart NBONDS: found 66776 intra-atom interactions --------------- step= 8250 at 4.12500 ps -------------------------------- | E(kin)+E(total)=1086.477 E(kin)=628.272 temperature=311.335 | | Etotal =458.205 grad(E)=66.207 E(BOND)=210.722 E(ANGL)=384.505 | | E(DIHE)=0.000 E(IMPR)=104.352 E(VDW )=-245.319 E(ELEC)=-138.330 | | E(CDIH)=13.662 E(NOE )=114.723 E(PLAN)=13.890 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.45 A apart NBONDS: found 66805 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.44 A apart NBONDS: found 66898 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.44 A apart NBONDS: found 67002 intra-atom interactions NBONDS: found 67127 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.39 A apart NBONDS: found 67256 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.39 A apart NBONDS: found 67355 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.39 A apart NBONDS: found 67374 intra-atom interactions --------------- step= 8500 at 4.25000 ps -------------------------------- | E(kin)+E(total)=1068.024 E(kin)=599.025 temperature=296.842 | | Etotal =468.999 grad(E)=66.089 E(BOND)=232.620 E(ANGL)=381.865 | | E(DIHE)=0.000 E(IMPR)=97.781 E(VDW )=-237.643 E(ELEC)=-138.447 | | E(CDIH)=13.803 E(NOE )=103.206 E(PLAN)=15.815 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.40 A apart NBONDS: found 67392 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.42 A apart NBONDS: found 67407 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.33 A apart NBONDS: found 67490 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.41 A apart NBONDS: found 67498 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.40 A apart NBONDS: found 67544 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.46 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.47 A apart NBONDS: found 67568 intra-atom interactions NBONDS: found 67582 intra-atom interactions --------------- step= 8750 at 4.37500 ps -------------------------------- | E(kin)+E(total)=1063.711 E(kin)=623.223 temperature=308.833 | | Etotal =440.488 grad(E)=64.815 E(BOND)=209.138 E(ANGL)=382.766 | | E(DIHE)=0.000 E(IMPR)=86.414 E(VDW )=-233.302 E(ELEC)=-140.208 | | E(CDIH)=7.669 E(NOE )=110.254 E(PLAN)=17.756 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.44 A apart %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.49 A apart NBONDS: found 67660 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.39 A apart %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.39 A apart NBONDS: found 67611 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.42 A apart %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.41 A apart NBONDS: found 67631 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.43 A apart NBONDS: found 67662 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.37 A apart NBONDS: found 67680 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.41 A apart NBONDS: found 67718 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.47 A apart NBONDS: found 67743 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.49 A apart NBONDS: found 67841 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.46 A apart NBONDS: found 67905 intra-atom interactions --------------- step= 9000 at 4.50000 ps -------------------------------- | E(kin)+E(total)=1055.106 E(kin)=608.394 temperature=301.485 | | Etotal =446.711 grad(E)=65.791 E(BOND)=198.257 E(ANGL)=403.040 | | E(DIHE)=0.000 E(IMPR)=104.187 E(VDW )=-234.545 E(ELEC)=-138.415 | | E(CDIH)=7.143 E(NOE )=92.758 E(PLAN)=14.287 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.37 A apart NBONDS: found 67939 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.36 A apart NBONDS: found 67903 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.31 A apart NBONDS: found 67907 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.45 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.49 A apart NBONDS: found 67911 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.42 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.50 A apart NBONDS: found 67822 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.40 A apart NBONDS: found 67721 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.41 A apart %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -H5' " only 1.47 A apart NBONDS: found 67714 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.36 A apart NBONDS: found 67674 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.39 A apart NBONDS: found 67556 intra-atom interactions --------------- step= 9250 at 4.62500 ps -------------------------------- | E(kin)+E(total)=1054.539 E(kin)=579.899 temperature=287.364 | | Etotal =474.640 grad(E)=63.997 E(BOND)=224.975 E(ANGL)=402.617 | | E(DIHE)=0.000 E(IMPR)=93.697 E(VDW )=-245.953 E(ELEC)=-135.799 | | E(CDIH)=16.430 E(NOE )=109.459 E(PLAN)=9.214 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.36 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.49 A apart NBONDS: found 67508 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.37 A apart NBONDS: found 67438 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.37 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.49 A apart NBONDS: found 67355 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.41 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.45 A apart NBONDS: found 67236 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.48 A apart NBONDS: found 67245 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.40 A apart NBONDS: found 67307 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.38 A apart NBONDS: found 67287 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.34 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.50 A apart NBONDS: found 67334 intra-atom interactions --------------- step= 9500 at 4.75000 ps -------------------------------- | E(kin)+E(total)=1046.685 E(kin)=595.918 temperature=295.302 | | Etotal =450.767 grad(E)=63.170 E(BOND)=200.801 E(ANGL)=396.796 | | E(DIHE)=0.000 E(IMPR)=94.150 E(VDW )=-223.953 E(ELEC)=-145.226 | | E(CDIH)=15.166 E(NOE )=99.445 E(PLAN)=13.588 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.37 A apart NBONDS: found 67326 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.42 A apart NBONDS: found 67249 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.46 A apart NBONDS: found 67219 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.41 A apart NBONDS: found 67180 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.45 A apart NBONDS: found 67148 intra-atom interactions NBONDS: found 67045 intra-atom interactions NBONDS: found 67036 intra-atom interactions NBONDS: found 66922 intra-atom interactions --------------- step= 9750 at 4.87500 ps -------------------------------- | E(kin)+E(total)=1071.229 E(kin)=608.532 temperature=301.553 | | Etotal =462.697 grad(E)=65.959 E(BOND)=223.756 E(ANGL)=384.293 | | E(DIHE)=0.000 E(IMPR)=107.774 E(VDW )=-248.661 E(ELEC)=-137.599 | | E(CDIH)=9.601 E(NOE )=105.440 E(PLAN)=18.093 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.47 A apart NBONDS: found 66878 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.34 A apart NBONDS: found 66832 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.37 A apart NBONDS: found 66769 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.49 A apart %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -H5' " only 1.47 A apart NBONDS: found 66711 intra-atom interactions %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.49 A apart NBONDS: found 66691 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.37 A apart NBONDS: found 66649 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.38 A apart NBONDS: found 66695 intra-atom interactions --------------- step= 10000 at 5.00000 ps -------------------------------- | E(kin)+E(total)=1071.004 E(kin)=596.043 temperature=295.365 | | Etotal =474.960 grad(E)=65.424 E(BOND)=231.387 E(ANGL)=385.674 | | E(DIHE)=0.000 E(IMPR)=97.210 E(VDW )=-249.091 E(ELEC)=-134.535 | | E(CDIH)=10.596 E(NOE )=116.211 E(PLAN)=17.509 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=1062.230 E(kin)=605.488 temperature=300.045 | | Etotal =456.742 grad(E)=65.967 E(BOND)=219.059 E(ANGL)=381.904 | | E(DIHE)=0.000 E(IMPR)=98.053 E(VDW )=-239.403 E(ELEC)=-138.137 | | E(CDIH)=10.781 E(NOE )=109.227 E(PLAN)=15.258 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=10.243 E(kin)=12.331 temperature=6.111 | | Etotal =15.534 grad(E)=1.342 E(BOND)=10.178 E(ANGL)=13.479 | | E(DIHE)=0.000 E(IMPR)=7.090 E(VDW )=8.001 E(ELEC)=3.902 | | E(CDIH)=3.320 E(NOE )=9.312 E(PLAN)=2.426 | ------------------------------------------------------------------------------- --------------- averages for last 10000 steps ----------------------------- | E(kin)+E(total)=1067.404 E(kin)=604.925 temperature=299.766 | | Etotal =462.479 grad(E)=65.142 E(BOND)=216.514 E(ANGL)=380.447 | | E(DIHE)=0.000 E(IMPR)=96.834 E(VDW )=-238.327 E(ELEC)=-132.864 | | E(CDIH)=11.512 E(NOE )=112.903 E(PLAN)=15.459 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 10000 steps ----------------------- | E(kin)+E(total)=23.292 E(kin)=15.312 temperature=7.588 | | Etotal =21.054 grad(E)=1.680 E(BOND)=11.289 E(ANGL)=14.030 | | E(DIHE)=0.000 E(IMPR)=8.036 E(VDW )=8.032 E(ELEC)=5.476 | | E(CDIH)=3.875 E(NOE )=10.144 E(PLAN)=2.421 | ------------------------------------------------------------------------------- %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -H5' " only 1.49 A apart NBONDS: found 66767 intra-atom interactions NBONDS: found 66825 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.35 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.49 A apart NBONDS: found 66945 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.34 A apart NBONDS: found 66983 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.38 A apart NBONDS: found 67050 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.44 A apart %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -H5' " only 1.44 A apart NBONDS: found 67141 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.50 A apart NBONDS: found 67256 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.40 A apart NBONDS: found 67260 intra-atom interactions --------------- step= 10250 at 5.12500 ps -------------------------------- | E(kin)+E(total)=1067.075 E(kin)=597.641 temperature=296.156 | | Etotal =469.434 grad(E)=66.492 E(BOND)=217.385 E(ANGL)=383.618 | | E(DIHE)=0.000 E(IMPR)=97.134 E(VDW )=-230.585 E(ELEC)=-132.775 | | E(CDIH)=5.614 E(NOE )=111.383 E(PLAN)=17.659 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.33 A apart NBONDS: found 67304 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.45 A apart NBONDS: found 67228 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.38 A apart NBONDS: found 67238 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.40 A apart %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -H5' " only 1.46 A apart NBONDS: found 67244 intra-atom interactions NBONDS: found 67261 intra-atom interactions NBONDS: found 67419 intra-atom interactions %atoms "A -11 -ADE -O2' " and "A -12 -URI -H5' " only 1.49 A apart NBONDS: found 67508 intra-atom interactions --------------- step= 10500 at 5.25000 ps -------------------------------- | E(kin)+E(total)=1068.413 E(kin)=614.184 temperature=304.354 | | Etotal =454.229 grad(E)=64.864 E(BOND)=219.572 E(ANGL)=373.047 | | E(DIHE)=0.000 E(IMPR)=95.626 E(VDW )=-235.650 E(ELEC)=-139.636 | | E(CDIH)=12.774 E(NOE )=108.898 E(PLAN)=19.598 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.49 A apart NBONDS: found 67641 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.43 A apart NBONDS: found 67660 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.50 A apart NBONDS: found 67700 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.45 A apart NBONDS: found 67694 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.43 A apart NBONDS: found 67672 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.36 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H5' " only 1.38 A apart NBONDS: found 67756 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.47 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H5' " only 1.43 A apart NBONDS: found 67739 intra-atom interactions --------------- step= 10750 at 5.37500 ps -------------------------------- | E(kin)+E(total)=1062.500 E(kin)=616.892 temperature=305.696 | | Etotal =445.608 grad(E)=66.617 E(BOND)=211.925 E(ANGL)=387.458 | | E(DIHE)=0.000 E(IMPR)=91.446 E(VDW )=-245.342 E(ELEC)=-138.834 | | E(CDIH)=12.348 E(NOE )=112.776 E(PLAN)=13.831 | ------------------------------------------------------------------------------- NBONDS: found 67747 intra-atom interactions NBONDS: found 67833 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.43 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H5' " only 1.50 A apart NBONDS: found 67987 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.43 A apart NBONDS: found 68192 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.43 A apart NBONDS: found 68222 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.33 A apart NBONDS: found 68291 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.33 A apart NBONDS: found 68242 intra-atom interactions --------------- step= 11000 at 5.50000 ps -------------------------------- | E(kin)+E(total)=1068.021 E(kin)=604.881 temperature=299.744 | | Etotal =463.140 grad(E)=66.487 E(BOND)=222.550 E(ANGL)=396.465 | | E(DIHE)=0.000 E(IMPR)=93.735 E(VDW )=-236.773 E(ELEC)=-146.406 | | E(CDIH)=8.004 E(NOE )=112.631 E(PLAN)=12.934 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.33 A apart NBONDS: found 68108 intra-atom interactions NBONDS: found 68044 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.49 A apart NBONDS: found 67956 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.41 A apart NBONDS: found 67943 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.39 A apart NBONDS: found 67983 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.45 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.45 A apart NBONDS: found 67995 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.34 A apart %atoms "A -12 -URI -O2 " and "A -14 -ADE -H61 " only 1.47 A apart NBONDS: found 68138 intra-atom interactions --------------- step= 11250 at 5.62500 ps -------------------------------- | E(kin)+E(total)=1063.237 E(kin)=596.902 temperature=295.790 | | Etotal =466.335 grad(E)=67.184 E(BOND)=231.972 E(ANGL)=380.226 | | E(DIHE)=0.000 E(IMPR)=96.277 E(VDW )=-233.183 E(ELEC)=-143.570 | | E(CDIH)=10.629 E(NOE )=109.823 E(PLAN)=14.161 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.32 A apart %atoms "A -12 -URI -O2 " and "A -14 -ADE -H61 " only 1.38 A apart NBONDS: found 68207 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.43 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H5' " only 1.41 A apart %atoms "A -12 -URI -O2 " and "A -14 -ADE -H61 " only 1.33 A apart NBONDS: found 68185 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.40 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H5' " only 1.47 A apart %atoms "A -12 -URI -O2 " and "A -14 -ADE -H61 " only 1.34 A apart NBONDS: found 68122 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.42 A apart %atoms "A -12 -URI -O2 " and "A -14 -ADE -H61 " only 1.36 A apart NBONDS: found 68109 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.43 A apart NBONDS: found 67967 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.36 A apart NBONDS: found 67844 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.41 A apart NBONDS: found 67721 intra-atom interactions --------------- step= 11500 at 5.75000 ps -------------------------------- | E(kin)+E(total)=1072.240 E(kin)=596.703 temperature=295.692 | | Etotal =475.537 grad(E)=67.366 E(BOND)=228.913 E(ANGL)=385.836 | | E(DIHE)=0.000 E(IMPR)=98.698 E(VDW )=-248.408 E(ELEC)=-140.403 | | E(CDIH)=19.040 E(NOE )=116.239 E(PLAN)=15.623 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.47 A apart NBONDS: found 67570 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.44 A apart NBONDS: found 67425 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.39 A apart NBONDS: found 67438 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.44 A apart NBONDS: found 67420 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.47 A apart NBONDS: found 67408 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.40 A apart NBONDS: found 67392 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.43 A apart NBONDS: found 67436 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.37 A apart NBONDS: found 67387 intra-atom interactions --------------- step= 11750 at 5.87500 ps -------------------------------- | E(kin)+E(total)=1066.052 E(kin)=587.423 temperature=291.093 | | Etotal =478.629 grad(E)=64.765 E(BOND)=225.847 E(ANGL)=405.473 | | E(DIHE)=0.000 E(IMPR)=94.017 E(VDW )=-245.959 E(ELEC)=-142.568 | | E(CDIH)=10.157 E(NOE )=113.286 E(PLAN)=18.376 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.36 A apart NBONDS: found 67273 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.27 A apart NBONDS: found 67135 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.40 A apart NBONDS: found 66991 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.39 A apart NBONDS: found 66879 intra-atom interactions NBONDS: found 66810 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.45 A apart NBONDS: found 66844 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.35 A apart NBONDS: found 66870 intra-atom interactions --------------- step= 12000 at 6.00000 ps -------------------------------- | E(kin)+E(total)=1084.303 E(kin)=625.604 temperature=310.013 | | Etotal =458.699 grad(E)=66.151 E(BOND)=223.727 E(ANGL)=382.658 | | E(DIHE)=0.000 E(IMPR)=91.836 E(VDW )=-253.214 E(ELEC)=-136.770 | | E(CDIH)=10.403 E(NOE )=123.433 E(PLAN)=16.625 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.38 A apart NBONDS: found 66924 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.37 A apart NBONDS: found 67027 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.33 A apart NBONDS: found 67158 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.41 A apart NBONDS: found 67197 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.47 A apart NBONDS: found 67348 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.45 A apart NBONDS: found 67436 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.44 A apart NBONDS: found 67586 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.46 A apart %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -H5' " only 1.45 A apart NBONDS: found 67740 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.45 A apart NBONDS: found 67812 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.46 A apart NBONDS: found 67899 intra-atom interactions --------------- step= 12250 at 6.12500 ps -------------------------------- | E(kin)+E(total)=1067.847 E(kin)=588.512 temperature=291.633 | | Etotal =479.334 grad(E)=69.184 E(BOND)=222.580 E(ANGL)=413.271 | | E(DIHE)=0.000 E(IMPR)=95.104 E(VDW )=-231.283 E(ELEC)=-145.115 | | E(CDIH)=7.018 E(NOE )=100.661 E(PLAN)=17.099 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.44 A apart NBONDS: found 67938 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.38 A apart %atoms "A -13 -ADE -HO2'" and "A -14 -ADE -H5' " only 1.47 A apart NBONDS: found 67961 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.40 A apart NBONDS: found 67961 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.36 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.46 A apart NBONDS: found 67944 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.34 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.42 A apart NBONDS: found 67904 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.35 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.45 A apart NBONDS: found 67875 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.36 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.43 A apart NBONDS: found 67896 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.43 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.47 A apart NBONDS: found 67970 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.49 A apart %atoms "A -11 -ADE -O2' " and "A -12 -URI -H5' " only 1.50 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.44 A apart NBONDS: found 68018 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.47 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.49 A apart NBONDS: found 68012 intra-atom interactions --------------- step= 12500 at 6.25000 ps -------------------------------- | E(kin)+E(total)=1079.819 E(kin)=608.614 temperature=301.594 | | Etotal =471.205 grad(E)=65.928 E(BOND)=226.377 E(ANGL)=382.311 | | E(DIHE)=0.000 E(IMPR)=103.323 E(VDW )=-239.582 E(ELEC)=-135.581 | | E(CDIH)=8.615 E(NOE )=111.124 E(PLAN)=14.618 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=1067.870 E(kin)=605.454 temperature=300.028 | | Etotal =462.416 grad(E)=66.487 E(BOND)=220.649 E(ANGL)=389.626 | | E(DIHE)=0.000 E(IMPR)=97.695 E(VDW )=-242.657 E(ELEC)=-139.617 | | E(CDIH)=11.655 E(NOE )=109.432 E(PLAN)=15.633 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=10.567 E(kin)=12.659 temperature=6.273 | | Etotal =16.046 grad(E)=1.364 E(BOND)=10.166 E(ANGL)=13.189 | | E(DIHE)=0.000 E(IMPR)=6.880 E(VDW )=8.423 E(ELEC)=5.074 | | E(CDIH)=3.683 E(NOE )=9.867 E(PLAN)=1.953 | ------------------------------------------------------------------------------- --------------- averages for last 12500 steps ----------------------------- | E(kin)+E(total)=1067.498 E(kin)=605.031 temperature=299.818 | | Etotal =462.466 grad(E)=65.411 E(BOND)=217.341 E(ANGL)=382.283 | | E(DIHE)=0.000 E(IMPR)=97.006 E(VDW )=-239.193 E(ELEC)=-134.214 | | E(CDIH)=11.541 E(NOE )=112.209 E(PLAN)=15.494 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 12500 steps ----------------------- | E(kin)+E(total)=21.363 E(kin)=14.821 temperature=7.344 | | Etotal =20.152 grad(E)=1.709 E(BOND)=11.196 E(ANGL)=14.344 | | E(DIHE)=0.000 E(IMPR)=7.826 E(VDW )=8.295 E(ELEC)=6.036 | | E(CDIH)=3.838 E(NOE )=10.184 E(PLAN)=2.336 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.46 A apart NBONDS: found 68048 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.41 A apart NBONDS: found 68142 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.40 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.49 A apart NBONDS: found 68181 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.42 A apart NBONDS: found 68188 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.43 A apart NBONDS: found 68222 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.33 A apart NBONDS: found 68257 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.37 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.50 A apart NBONDS: found 68241 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.34 A apart NBONDS: found 68231 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.44 A apart NBONDS: found 68286 intra-atom interactions --------------- step= 12750 at 6.37500 ps -------------------------------- | E(kin)+E(total)=1073.194 E(kin)=589.631 temperature=292.187 | | Etotal =483.562 grad(E)=67.969 E(BOND)=233.722 E(ANGL)=383.236 | | E(DIHE)=0.000 E(IMPR)=108.109 E(VDW )=-233.671 E(ELEC)=-132.048 | | E(CDIH)=12.099 E(NOE )=98.657 E(PLAN)=13.458 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.36 A apart NBONDS: found 68294 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.35 A apart NBONDS: found 68334 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.30 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.46 A apart NBONDS: found 68394 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.34 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.46 A apart NBONDS: found 68433 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.49 A apart NBONDS: found 68518 intra-atom interactions NBONDS: found 68606 intra-atom interactions NBONDS: found 68582 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.48 A apart NBONDS: found 68596 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.39 A apart %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -H5' " only 1.48 A apart NBONDS: found 68489 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.37 A apart NBONDS: found 68437 intra-atom interactions --------------- step= 13000 at 6.50000 ps -------------------------------- | E(kin)+E(total)=1066.297 E(kin)=647.985 temperature=321.104 | | Etotal =418.312 grad(E)=64.236 E(BOND)=229.479 E(ANGL)=349.847 | | E(DIHE)=0.000 E(IMPR)=92.658 E(VDW )=-233.795 E(ELEC)=-144.343 | | E(CDIH)=9.079 E(NOE )=98.590 E(PLAN)=16.797 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.45 A apart NBONDS: found 68252 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.42 A apart NBONDS: found 68189 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.29 A apart NBONDS: found 68093 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.42 A apart NBONDS: found 68032 intra-atom interactions NBONDS: found 68004 intra-atom interactions NBONDS: found 68057 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.40 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H5' " only 1.45 A apart NBONDS: found 68120 intra-atom interactions --------------- step= 13250 at 6.62500 ps -------------------------------- | E(kin)+E(total)=1055.596 E(kin)=608.083 temperature=301.330 | | Etotal =447.513 grad(E)=63.604 E(BOND)=230.831 E(ANGL)=370.570 | | E(DIHE)=0.000 E(IMPR)=91.231 E(VDW )=-233.821 E(ELEC)=-145.378 | | E(CDIH)=8.730 E(NOE )=110.362 E(PLAN)=14.988 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.36 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H5' " only 1.49 A apart NBONDS: found 68136 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.36 A apart NBONDS: found 68107 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.38 A apart %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -H5' " only 1.43 A apart NBONDS: found 68109 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.46 A apart NBONDS: found 68019 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.39 A apart NBONDS: found 67978 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.43 A apart NBONDS: found 67889 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.39 A apart NBONDS: found 67779 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.40 A apart NBONDS: found 67675 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.38 A apart NBONDS: found 67579 intra-atom interactions --------------- step= 13500 at 6.75000 ps -------------------------------- | E(kin)+E(total)=1067.403 E(kin)=593.999 temperature=294.352 | | Etotal =473.404 grad(E)=68.192 E(BOND)=234.352 E(ANGL)=388.120 | | E(DIHE)=0.000 E(IMPR)=95.591 E(VDW )=-235.373 E(ELEC)=-144.287 | | E(CDIH)=9.547 E(NOE )=108.346 E(PLAN)=17.107 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.39 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H5' " only 1.43 A apart NBONDS: found 67442 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.45 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.49 A apart NBONDS: found 67332 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.48 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.47 A apart NBONDS: found 67310 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.48 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H5' " only 1.46 A apart %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -H5' " only 1.44 A apart NBONDS: found 67317 intra-atom interactions %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H5' " only 1.45 A apart NBONDS: found 67346 intra-atom interactions NBONDS: found 67315 intra-atom interactions %atoms "A -8 -CYT -H41 " and "A -11 -ADE -H62 " only 1.48 A apart %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.42 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H5' " only 1.42 A apart NBONDS: found 67221 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.41 A apart NBONDS: found 67164 intra-atom interactions --------------- step= 13750 at 6.87500 ps -------------------------------- | E(kin)+E(total)=1062.203 E(kin)=601.995 temperature=298.314 | | Etotal =460.208 grad(E)=67.641 E(BOND)=209.923 E(ANGL)=388.289 | | E(DIHE)=0.000 E(IMPR)=105.062 E(VDW )=-237.635 E(ELEC)=-139.865 | | E(CDIH)=12.075 E(NOE )=107.332 E(PLAN)=15.028 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.47 A apart NBONDS: found 67104 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.45 A apart %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -H5' " only 1.43 A apart NBONDS: found 67061 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.50 A apart NBONDS: found 67056 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.49 A apart NBONDS: found 66984 intra-atom interactions NBONDS: found 66898 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.50 A apart NBONDS: found 66838 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.46 A apart NBONDS: found 66808 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.42 A apart NBONDS: found 66799 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.44 A apart NBONDS: found 66780 intra-atom interactions NBONDS: found 66811 intra-atom interactions --------------- step= 14000 at 7.00000 ps -------------------------------- | E(kin)+E(total)=1061.395 E(kin)=626.140 temperature=310.278 | | Etotal =435.255 grad(E)=65.711 E(BOND)=222.981 E(ANGL)=356.322 | | E(DIHE)=0.000 E(IMPR)=101.050 E(VDW )=-237.356 E(ELEC)=-132.046 | | E(CDIH)=10.204 E(NOE )=101.564 E(PLAN)=12.536 | ------------------------------------------------------------------------------- %atoms "A -12 -URI -O2 " and "A -14 -ADE -H61 " only 1.46 A apart NBONDS: found 66826 intra-atom interactions NBONDS: found 66826 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.44 A apart NBONDS: found 66821 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.43 A apart NBONDS: found 66805 intra-atom interactions %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H5' " only 1.45 A apart NBONDS: found 66756 intra-atom interactions NBONDS: found 66766 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.45 A apart NBONDS: found 66764 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.39 A apart %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -H5' " only 1.50 A apart %atoms "A -13 -ADE -HO2'" and "A -14 -ADE -H5' " only 1.50 A apart NBONDS: found 66857 intra-atom interactions --------------- step= 14250 at 7.12500 ps -------------------------------- | E(kin)+E(total)=1061.803 E(kin)=603.043 temperature=298.833 | | Etotal =458.760 grad(E)=66.903 E(BOND)=227.253 E(ANGL)=387.713 | | E(DIHE)=0.000 E(IMPR)=97.327 E(VDW )=-235.927 E(ELEC)=-134.397 | | E(CDIH)=5.283 E(NOE )=97.698 E(PLAN)=13.810 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.39 A apart NBONDS: found 66829 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.39 A apart NBONDS: found 66818 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.41 A apart NBONDS: found 66862 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.48 A apart NBONDS: found 66918 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.44 A apart NBONDS: found 66993 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.41 A apart NBONDS: found 67111 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.42 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.49 A apart NBONDS: found 67197 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.43 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.47 A apart NBONDS: found 67243 intra-atom interactions --------------- step= 14500 at 7.25000 ps -------------------------------- | E(kin)+E(total)=1082.401 E(kin)=610.670 temperature=302.612 | | Etotal =471.732 grad(E)=67.374 E(BOND)=214.804 E(ANGL)=402.916 | | E(DIHE)=0.000 E(IMPR)=97.344 E(VDW )=-233.220 E(ELEC)=-135.455 | | E(CDIH)=13.692 E(NOE )=96.686 E(PLAN)=14.963 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.39 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H5' " only 1.49 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.46 A apart NBONDS: found 67310 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.33 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H5' " only 1.47 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.47 A apart NBONDS: found 67285 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.38 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.49 A apart NBONDS: found 67232 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.41 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.49 A apart NBONDS: found 67140 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.42 A apart NBONDS: found 67043 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.38 A apart NBONDS: found 67035 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.41 A apart NBONDS: found 67061 intra-atom interactions --------------- step= 14750 at 7.37500 ps -------------------------------- | E(kin)+E(total)=1061.151 E(kin)=618.106 temperature=306.297 | | Etotal =443.045 grad(E)=67.018 E(BOND)=213.074 E(ANGL)=373.294 | | E(DIHE)=0.000 E(IMPR)=90.020 E(VDW )=-239.262 E(ELEC)=-133.657 | | E(CDIH)=12.778 E(NOE )=110.429 E(PLAN)=16.369 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.41 A apart NBONDS: found 67117 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.36 A apart NBONDS: found 67234 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.34 A apart NBONDS: found 67360 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.45 A apart %atoms "A -12 -URI -O2 " and "A -14 -ADE -H61 " only 1.47 A apart NBONDS: found 67394 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.39 A apart NBONDS: found 67433 intra-atom interactions %atoms "A -8 -CYT -H41 " and "A -11 -ADE -H62 " only 1.41 A apart %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.28 A apart NBONDS: found 67373 intra-atom interactions --------------- step= 15000 at 7.50000 ps -------------------------------- | E(kin)+E(total)=1076.248 E(kin)=595.559 temperature=295.124 | | Etotal =480.689 grad(E)=66.948 E(BOND)=216.513 E(ANGL)=393.767 | | E(DIHE)=0.000 E(IMPR)=101.289 E(VDW )=-229.982 E(ELEC)=-133.971 | | E(CDIH)=7.732 E(NOE )=108.432 E(PLAN)=16.908 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=1068.620 E(kin)=605.488 temperature=300.045 | | Etotal =463.132 grad(E)=67.057 E(BOND)=221.833 E(ANGL)=387.908 | | E(DIHE)=0.000 E(IMPR)=98.777 E(VDW )=-238.763 E(ELEC)=-137.945 | | E(CDIH)=11.381 E(NOE )=104.835 E(PLAN)=15.106 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=9.625 E(kin)=12.459 temperature=6.174 | | Etotal =15.296 grad(E)=1.345 E(BOND)=10.555 E(ANGL)=11.708 | | E(DIHE)=0.000 E(IMPR)=7.167 E(VDW )=7.432 E(ELEC)=5.051 | | E(CDIH)=3.444 E(NOE )=8.723 E(PLAN)=1.960 | ------------------------------------------------------------------------------- --------------- averages for last 15000 steps ----------------------------- | E(kin)+E(total)=1067.685 E(kin)=605.107 temperature=299.856 | | Etotal =462.577 grad(E)=65.685 E(BOND)=218.090 E(ANGL)=383.220 | | E(DIHE)=0.000 E(IMPR)=97.301 E(VDW )=-239.121 E(ELEC)=-134.836 | | E(CDIH)=11.514 E(NOE )=110.980 E(PLAN)=15.429 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 15000 steps ----------------------- | E(kin)+E(total)=19.898 E(kin)=14.455 temperature=7.163 | | Etotal =19.429 grad(E)=1.764 E(BOND)=11.218 E(ANGL)=14.096 | | E(DIHE)=0.000 E(IMPR)=7.748 E(VDW )=8.159 E(ELEC)=6.045 | | E(CDIH)=3.775 E(NOE )=10.328 E(PLAN)=2.282 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.41 A apart NBONDS: found 67397 intra-atom interactions NBONDS: found 67374 intra-atom interactions NBONDS: found 67309 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.37 A apart NBONDS: found 67230 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.36 A apart NBONDS: found 67299 intra-atom interactions %atoms "A -8 -CYT -H41 " and "A -11 -ADE -H62 " only 1.45 A apart %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.34 A apart NBONDS: found 67400 intra-atom interactions --------------- step= 15250 at 7.62500 ps -------------------------------- | E(kin)+E(total)=1074.234 E(kin)=616.934 temperature=305.717 | | Etotal =457.300 grad(E)=69.739 E(BOND)=222.131 E(ANGL)=374.796 | | E(DIHE)=0.000 E(IMPR)=104.321 E(VDW )=-238.171 E(ELEC)=-137.602 | | E(CDIH)=14.634 E(NOE )=104.352 E(PLAN)=12.839 | ------------------------------------------------------------------------------- %atoms "A -8 -CYT -H41 " and "A -11 -ADE -H62 " only 1.46 A apart %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.43 A apart NBONDS: found 67508 intra-atom interactions %atoms "A -8 -CYT -H41 " and "A -11 -ADE -H62 " only 1.41 A apart %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.47 A apart %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -H5' " only 1.48 A apart NBONDS: found 67638 intra-atom interactions %atoms "A -8 -CYT -H41 " and "A -11 -ADE -H62 " only 1.30 A apart %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.48 A apart NBONDS: found 67685 intra-atom interactions %atoms "A -8 -CYT -H41 " and "A -11 -ADE -H62 " only 1.49 A apart NBONDS: found 67701 intra-atom interactions NBONDS: found 67759 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.40 A apart NBONDS: found 67622 intra-atom interactions %atoms "A -8 -CYT -H41 " and "A -11 -ADE -H62 " only 1.44 A apart %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.48 A apart NBONDS: found 67526 intra-atom interactions %atoms "A -8 -CYT -H41 " and "A -11 -ADE -H62 " only 1.33 A apart %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.47 A apart NBONDS: found 67454 intra-atom interactions --------------- step= 15500 at 7.75000 ps -------------------------------- | E(kin)+E(total)=1081.586 E(kin)=597.590 temperature=296.131 | | Etotal =483.996 grad(E)=70.750 E(BOND)=230.077 E(ANGL)=382.155 | | E(DIHE)=0.000 E(IMPR)=111.357 E(VDW )=-249.781 E(ELEC)=-126.776 | | E(CDIH)=10.050 E(NOE )=113.626 E(PLAN)=13.289 | ------------------------------------------------------------------------------- %atoms "A -8 -CYT -H41 " and "A -11 -ADE -H62 " only 1.47 A apart %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.44 A apart NBONDS: found 67484 intra-atom interactions %atoms "A -8 -CYT -H41 " and "A -11 -ADE -H62 " only 1.40 A apart %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.37 A apart NBONDS: found 67438 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.29 A apart NBONDS: found 67415 intra-atom interactions %atoms "A -8 -CYT -H41 " and "A -11 -ADE -H62 " only 1.50 A apart %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.33 A apart NBONDS: found 67404 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.39 A apart NBONDS: found 67431 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.46 A apart NBONDS: found 67374 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.41 A apart NBONDS: found 67322 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.44 A apart NBONDS: found 67347 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.36 A apart NBONDS: found 67351 intra-atom interactions --------------- step= 15750 at 7.87500 ps -------------------------------- | E(kin)+E(total)=1071.919 E(kin)=608.965 temperature=301.768 | | Etotal =462.954 grad(E)=67.994 E(BOND)=229.687 E(ANGL)=380.824 | | E(DIHE)=0.000 E(IMPR)=96.800 E(VDW )=-226.206 E(ELEC)=-135.236 | | E(CDIH)=9.146 E(NOE )=95.514 E(PLAN)=12.425 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.36 A apart NBONDS: found 67299 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.39 A apart NBONDS: found 67314 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.36 A apart NBONDS: found 67329 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.38 A apart NBONDS: found 67358 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.42 A apart NBONDS: found 67273 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.42 A apart NBONDS: found 67220 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.32 A apart NBONDS: found 67188 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.38 A apart NBONDS: found 67145 intra-atom interactions --------------- step= 16000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=1082.418 E(kin)=616.097 temperature=305.302 | | Etotal =466.321 grad(E)=68.955 E(BOND)=212.006 E(ANGL)=393.207 | | E(DIHE)=0.000 E(IMPR)=106.300 E(VDW )=-243.154 E(ELEC)=-138.942 | | E(CDIH)=18.621 E(NOE )=105.087 E(PLAN)=13.195 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.42 A apart NBONDS: found 67091 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.48 A apart %atoms "A -12 -URI -O2 " and "A -14 -ADE -H61 " only 1.45 A apart NBONDS: found 67125 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.42 A apart %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -H5' " only 1.42 A apart %atoms "A -12 -URI -O2 " and "A -14 -ADE -H61 " only 1.45 A apart NBONDS: found 67083 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.42 A apart NBONDS: found 67050 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.45 A apart NBONDS: found 67066 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.38 A apart NBONDS: found 67076 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.36 A apart NBONDS: found 67100 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.37 A apart NBONDS: found 67019 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.40 A apart NBONDS: found 66952 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.44 A apart NBONDS: found 66974 intra-atom interactions --------------- step= 16250 at 8.12500 ps -------------------------------- | E(kin)+E(total)=1072.707 E(kin)=599.476 temperature=297.066 | | Etotal =473.231 grad(E)=67.285 E(BOND)=211.514 E(ANGL)=399.778 | | E(DIHE)=0.000 E(IMPR)=104.733 E(VDW )=-244.908 E(ELEC)=-135.911 | | E(CDIH)=12.394 E(NOE )=114.565 E(PLAN)=11.065 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.43 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.46 A apart NBONDS: found 66851 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.36 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.48 A apart NBONDS: found 66872 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.39 A apart NBONDS: found 66933 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.43 A apart NBONDS: found 67004 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.42 A apart NBONDS: found 67139 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.43 A apart NBONDS: found 67235 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.46 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H5' " only 1.47 A apart NBONDS: found 67253 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.37 A apart NBONDS: found 67254 intra-atom interactions --------------- step= 16500 at 8.25000 ps -------------------------------- | E(kin)+E(total)=1051.648 E(kin)=587.816 temperature=291.288 | | Etotal =463.832 grad(E)=68.131 E(BOND)=219.903 E(ANGL)=401.839 | | E(DIHE)=0.000 E(IMPR)=97.209 E(VDW )=-237.493 E(ELEC)=-141.696 | | E(CDIH)=8.507 E(NOE )=98.731 E(PLAN)=16.832 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.40 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H5' " only 1.41 A apart NBONDS: found 67186 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.47 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H5' " only 1.47 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.49 A apart NBONDS: found 67227 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.42 A apart NBONDS: found 67214 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.40 A apart NBONDS: found 67213 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.42 A apart NBONDS: found 67160 intra-atom interactions %atoms "A -8 -CYT -H41 " and "A -11 -ADE -H62 " only 1.46 A apart %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.41 A apart %atoms "A -9 -URI -HO2'" and "A -10 -CYT -H2' " only 1.49 A apart NBONDS: found 66965 intra-atom interactions --------------- step= 16750 at 8.37500 ps -------------------------------- | E(kin)+E(total)=1055.942 E(kin)=594.295 temperature=294.498 | | Etotal =461.647 grad(E)=67.615 E(BOND)=211.779 E(ANGL)=387.712 | | E(DIHE)=0.000 E(IMPR)=106.034 E(VDW )=-246.776 E(ELEC)=-134.787 | | E(CDIH)=11.916 E(NOE )=112.672 E(PLAN)=13.097 | ------------------------------------------------------------------------------- %atoms "A -8 -CYT -H41 " and "A -11 -ADE -H62 " only 1.45 A apart %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.45 A apart NBONDS: found 66882 intra-atom interactions %atoms "A -8 -CYT -H41 " and "A -11 -ADE -H62 " only 1.45 A apart %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.43 A apart NBONDS: found 66799 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.44 A apart NBONDS: found 66716 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.40 A apart NBONDS: found 66666 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.35 A apart NBONDS: found 66579 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.45 A apart %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -H5' " only 1.49 A apart NBONDS: found 66516 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.43 A apart NBONDS: found 66528 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.45 A apart NBONDS: found 66530 intra-atom interactions --------------- step= 17000 at 8.50000 ps -------------------------------- | E(kin)+E(total)=1068.659 E(kin)=593.532 temperature=294.120 | | Etotal =475.127 grad(E)=67.593 E(BOND)=213.776 E(ANGL)=416.089 | | E(DIHE)=0.000 E(IMPR)=109.796 E(VDW )=-249.596 E(ELEC)=-145.257 | | E(CDIH)=4.812 E(NOE )=109.713 E(PLAN)=15.794 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.37 A apart NBONDS: found 66494 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.33 A apart NBONDS: found 66471 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.43 A apart NBONDS: found 66399 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.45 A apart %atoms "A -9 -URI -HO2'" and "A -10 -CYT -H2' " only 1.50 A apart NBONDS: found 66395 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.41 A apart NBONDS: found 66341 intra-atom interactions %atoms "A -8 -CYT -H41 " and "A -11 -ADE -H62 " only 1.37 A apart %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.49 A apart NBONDS: found 66333 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.50 A apart NBONDS: found 66303 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.43 A apart NBONDS: found 66328 intra-atom interactions --------------- step= 17250 at 8.62500 ps -------------------------------- | E(kin)+E(total)=1090.670 E(kin)=618.261 temperature=306.374 | | Etotal =472.409 grad(E)=67.213 E(BOND)=226.442 E(ANGL)=383.067 | | E(DIHE)=0.000 E(IMPR)=100.024 E(VDW )=-248.902 E(ELEC)=-135.903 | | E(CDIH)=10.873 E(NOE )=119.697 E(PLAN)=17.110 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.42 A apart NBONDS: found 66342 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.45 A apart NBONDS: found 66433 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.42 A apart NBONDS: found 66574 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.42 A apart NBONDS: found 66638 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.42 A apart NBONDS: found 66635 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.36 A apart NBONDS: found 66591 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.40 A apart NBONDS: found 66612 intra-atom interactions NBONDS: found 66607 intra-atom interactions --------------- step= 17500 at 8.75000 ps -------------------------------- | E(kin)+E(total)=1089.240 E(kin)=605.131 temperature=299.868 | | Etotal =484.109 grad(E)=66.968 E(BOND)=217.596 E(ANGL)=398.535 | | E(DIHE)=0.000 E(IMPR)=102.454 E(VDW )=-251.685 E(ELEC)=-127.055 | | E(CDIH)=14.299 E(NOE )=107.345 E(PLAN)=22.620 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=1070.387 E(kin)=605.440 temperature=300.021 | | Etotal =464.947 grad(E)=68.137 E(BOND)=220.701 E(ANGL)=386.945 | | E(DIHE)=0.000 E(IMPR)=101.141 E(VDW )=-240.947 E(ELEC)=-136.561 | | E(CDIH)=11.228 E(NOE )=107.883 E(PLAN)=14.557 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=11.140 E(kin)=12.724 temperature=6.306 | | Etotal =16.530 grad(E)=1.394 E(BOND)=10.675 E(ANGL)=12.553 | | E(DIHE)=0.000 E(IMPR)=6.588 E(VDW )=7.383 E(ELEC)=4.314 | | E(CDIH)=2.992 E(NOE )=8.687 E(PLAN)=2.032 | ------------------------------------------------------------------------------- --------------- averages for last 17500 steps ----------------------------- | E(kin)+E(total)=1068.071 E(kin)=605.155 temperature=299.880 | | Etotal =462.916 grad(E)=66.035 E(BOND)=218.463 E(ANGL)=383.752 | | E(DIHE)=0.000 E(IMPR)=97.850 E(VDW )=-239.382 E(ELEC)=-135.083 | | E(CDIH)=11.473 E(NOE )=110.537 E(PLAN)=15.305 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 17500 steps ----------------------- | E(kin)+E(total)=18.920 E(kin)=14.221 temperature=7.047 | | Etotal =19.060 grad(E)=1.918 E(BOND)=11.179 E(ANGL)=13.947 | | E(DIHE)=0.000 E(IMPR)=7.711 E(VDW )=8.078 E(ELEC)=5.861 | | E(CDIH)=3.675 E(NOE )=10.168 E(PLAN)=2.268 | ------------------------------------------------------------------------------- NBONDS: found 66599 intra-atom interactions NBONDS: found 66672 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.41 A apart NBONDS: found 66793 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.38 A apart NBONDS: found 66879 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.43 A apart NBONDS: found 67094 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.41 A apart NBONDS: found 67212 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.43 A apart %atoms "A -9 -URI -HO2'" and "A -10 -CYT -H2' " only 1.48 A apart NBONDS: found 67294 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.34 A apart NBONDS: found 67323 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.41 A apart NBONDS: found 67366 intra-atom interactions --------------- step= 17750 at 8.87500 ps -------------------------------- | E(kin)+E(total)=1074.489 E(kin)=599.713 temperature=297.183 | | Etotal =474.777 grad(E)=68.127 E(BOND)=225.521 E(ANGL)=406.416 | | E(DIHE)=0.000 E(IMPR)=97.107 E(VDW )=-235.868 E(ELEC)=-130.854 | | E(CDIH)=12.331 E(NOE )=82.125 E(PLAN)=17.999 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.42 A apart NBONDS: found 67425 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.44 A apart NBONDS: found 67523 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.40 A apart NBONDS: found 67612 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.36 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.47 A apart NBONDS: found 67645 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.40 A apart NBONDS: found 67690 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.42 A apart NBONDS: found 67699 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.49 A apart NBONDS: found 67683 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.43 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.43 A apart NBONDS: found 67712 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.42 A apart %atoms "A -9 -URI -HO2'" and "A -10 -CYT -H2' " only 1.48 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.43 A apart NBONDS: found 67658 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.45 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.44 A apart NBONDS: found 67560 intra-atom interactions --------------- step= 18000 at 9.00000 ps -------------------------------- | E(kin)+E(total)=1054.789 E(kin)=588.398 temperature=291.576 | | Etotal =466.391 grad(E)=66.070 E(BOND)=215.577 E(ANGL)=405.394 | | E(DIHE)=0.000 E(IMPR)=89.777 E(VDW )=-248.169 E(ELEC)=-131.046 | | E(CDIH)=10.212 E(NOE )=111.257 E(PLAN)=13.389 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.44 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.50 A apart NBONDS: found 67572 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.43 A apart NBONDS: found 67557 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.32 A apart NBONDS: found 67556 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.33 A apart NBONDS: found 67580 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.36 A apart NBONDS: found 67684 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.40 A apart NBONDS: found 67736 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.37 A apart NBONDS: found 67770 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.41 A apart NBONDS: found 67761 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.40 A apart NBONDS: found 67751 intra-atom interactions --------------- step= 18250 at 9.12500 ps -------------------------------- | E(kin)+E(total)=1074.420 E(kin)=615.216 temperature=304.866 | | Etotal =459.203 grad(E)=65.598 E(BOND)=222.087 E(ANGL)=397.495 | | E(DIHE)=0.000 E(IMPR)=94.447 E(VDW )=-251.159 E(ELEC)=-138.878 | | E(CDIH)=5.906 E(NOE )=113.783 E(PLAN)=15.524 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.43 A apart %atoms "A -12 -URI -O2 " and "A -14 -ADE -H61 " only 1.49 A apart NBONDS: found 67682 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.48 A apart NBONDS: found 67696 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.43 A apart NBONDS: found 67733 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.37 A apart NBONDS: found 67786 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.36 A apart NBONDS: found 67824 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.37 A apart NBONDS: found 67800 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.48 A apart NBONDS: found 67828 intra-atom interactions NBONDS: found 67791 intra-atom interactions NBONDS: found 67808 intra-atom interactions NBONDS: found 67785 intra-atom interactions --------------- step= 18500 at 9.25000 ps -------------------------------- | E(kin)+E(total)=1067.130 E(kin)=587.815 temperature=291.287 | | Etotal =479.315 grad(E)=70.065 E(BOND)=221.442 E(ANGL)=405.389 | | E(DIHE)=0.000 E(IMPR)=98.016 E(VDW )=-241.371 E(ELEC)=-137.827 | | E(CDIH)=8.632 E(NOE )=109.550 E(PLAN)=15.484 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.46 A apart NBONDS: found 67792 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.34 A apart NBONDS: found 67815 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.42 A apart NBONDS: found 67765 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.47 A apart NBONDS: found 67792 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.42 A apart NBONDS: found 67861 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.35 A apart NBONDS: found 67867 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.29 A apart %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -H5' " only 1.42 A apart NBONDS: found 67884 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.29 A apart NBONDS: found 67874 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.36 A apart NBONDS: found 67767 intra-atom interactions --------------- step= 18750 at 9.37500 ps -------------------------------- | E(kin)+E(total)=1061.572 E(kin)=589.221 temperature=291.984 | | Etotal =472.352 grad(E)=67.662 E(BOND)=231.763 E(ANGL)=385.254 | | E(DIHE)=0.000 E(IMPR)=95.257 E(VDW )=-244.726 E(ELEC)=-139.359 | | E(CDIH)=13.850 E(NOE )=115.758 E(PLAN)=14.554 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.49 A apart NBONDS: found 67728 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.46 A apart NBONDS: found 67650 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.35 A apart NBONDS: found 67535 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.38 A apart %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -H5' " only 1.46 A apart NBONDS: found 67504 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.35 A apart NBONDS: found 67396 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.39 A apart NBONDS: found 67348 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.44 A apart NBONDS: found 67245 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.47 A apart NBONDS: found 67259 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.48 A apart NBONDS: found 67282 intra-atom interactions --------------- step= 19000 at 9.50000 ps -------------------------------- | E(kin)+E(total)=1074.274 E(kin)=603.423 temperature=299.022 | | Etotal =470.850 grad(E)=68.141 E(BOND)=229.662 E(ANGL)=394.384 | | E(DIHE)=0.000 E(IMPR)=90.435 E(VDW )=-242.796 E(ELEC)=-145.046 | | E(CDIH)=10.447 E(NOE )=112.186 E(PLAN)=21.577 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.42 A apart NBONDS: found 67233 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.33 A apart NBONDS: found 67249 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.38 A apart NBONDS: found 67261 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.34 A apart NBONDS: found 67280 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.43 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H5' " only 1.48 A apart NBONDS: found 67263 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.40 A apart NBONDS: found 67351 intra-atom interactions --------------- step= 19250 at 9.62500 ps -------------------------------- | E(kin)+E(total)=1069.056 E(kin)=613.047 temperature=303.791 | | Etotal =456.009 grad(E)=65.755 E(BOND)=225.807 E(ANGL)=398.435 | | E(DIHE)=0.000 E(IMPR)=85.975 E(VDW )=-240.007 E(ELEC)=-147.638 | | E(CDIH)=10.816 E(NOE )=108.565 E(PLAN)=14.056 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.37 A apart NBONDS: found 67332 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.34 A apart %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -H5' " only 1.48 A apart NBONDS: found 67305 intra-atom interactions %atoms "A -8 -CYT -H41 " and "A -11 -ADE -H62 " only 1.47 A apart %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.43 A apart NBONDS: found 67274 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.34 A apart NBONDS: found 67297 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.44 A apart NBONDS: found 67293 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.44 A apart NBONDS: found 67299 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.34 A apart NBONDS: found 67233 intra-atom interactions --------------- step= 19500 at 9.75000 ps -------------------------------- | E(kin)+E(total)=1051.694 E(kin)=622.007 temperature=308.231 | | Etotal =429.687 grad(E)=65.668 E(BOND)=227.432 E(ANGL)=365.090 | | E(DIHE)=0.000 E(IMPR)=98.307 E(VDW )=-235.152 E(ELEC)=-152.194 | | E(CDIH)=11.645 E(NOE )=97.852 E(PLAN)=16.707 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.29 A apart NBONDS: found 67147 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.43 A apart NBONDS: found 67150 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.48 A apart NBONDS: found 67163 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.50 A apart NBONDS: found 67113 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.43 A apart NBONDS: found 67114 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.46 A apart NBONDS: found 67132 intra-atom interactions --------------- step= 19750 at 9.87500 ps -------------------------------- | E(kin)+E(total)=1059.288 E(kin)=588.510 temperature=291.631 | | Etotal =470.778 grad(E)=67.070 E(BOND)=232.819 E(ANGL)=386.979 | | E(DIHE)=0.000 E(IMPR)=110.773 E(VDW )=-244.104 E(ELEC)=-151.476 | | E(CDIH)=5.729 E(NOE )=115.331 E(PLAN)=14.727 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.44 A apart NBONDS: found 67209 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.49 A apart NBONDS: found 67363 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.39 A apart %atoms "A -9 -URI -HO2'" and "A -10 -CYT -H2' " only 1.47 A apart NBONDS: found 67360 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.39 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.44 A apart NBONDS: found 67347 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.39 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.49 A apart NBONDS: found 67251 intra-atom interactions --------------- step= 20000 at 10.00000 ps -------------------------------- | E(kin)+E(total)=1052.264 E(kin)=593.603 temperature=294.155 | | Etotal =458.661 grad(E)=66.622 E(BOND)=232.807 E(ANGL)=395.437 | | E(DIHE)=0.000 E(IMPR)=88.665 E(VDW )=-240.598 E(ELEC)=-150.924 | | E(CDIH)=8.935 E(NOE )=109.582 E(PLAN)=14.758 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=1065.968 E(kin)=605.622 temperature=300.111 | | Etotal =460.346 grad(E)=67.480 E(BOND)=222.756 E(ANGL)=389.489 | | E(DIHE)=0.000 E(IMPR)=96.704 E(VDW )=-242.984 E(ELEC)=-140.970 | | E(CDIH)=10.569 E(NOE )=109.736 E(PLAN)=15.046 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=10.432 E(kin)=12.469 temperature=6.179 | | Etotal =15.789 grad(E)=1.415 E(BOND)=9.865 E(ANGL)=13.874 | | E(DIHE)=0.000 E(IMPR)=6.778 E(VDW )=6.460 E(ELEC)=6.550 | | E(CDIH)=3.194 E(NOE )=9.797 E(PLAN)=2.372 | ------------------------------------------------------------------------------- --------------- averages for last 20000 steps ----------------------------- | E(kin)+E(total)=1067.808 E(kin)=605.213 temperature=299.909 | | Etotal =462.595 grad(E)=66.216 E(BOND)=218.999 E(ANGL)=384.469 | | E(DIHE)=0.000 E(IMPR)=97.707 E(VDW )=-239.832 E(ELEC)=-135.818 | | E(CDIH)=11.360 E(NOE )=110.437 E(PLAN)=15.272 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 20000 steps ----------------------- | E(kin)+E(total)=18.092 E(kin)=14.015 temperature=6.945 | | Etotal =18.702 grad(E)=1.923 E(BOND)=11.115 E(ANGL)=14.066 | | E(DIHE)=0.000 E(IMPR)=7.610 E(VDW )=7.983 E(ELEC)=6.262 | | E(CDIH)=3.631 E(NOE )=10.126 E(PLAN)=2.283 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.37 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.44 A apart NBONDS: found 67080 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.39 A apart NBONDS: found 67050 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.38 A apart NBONDS: found 67029 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.37 A apart %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -H5' " only 1.49 A apart NBONDS: found 67097 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.42 A apart NBONDS: found 67197 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.47 A apart %atoms "A -9 -URI -HO2'" and "A -10 -CYT -H2' " only 1.49 A apart NBONDS: found 67245 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.45 A apart %atoms "A -9 -URI -HO2'" and "A -10 -CYT -H2' " only 1.41 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.49 A apart NBONDS: found 67361 intra-atom interactions --------------- step= 20250 at 10.12500 ps -------------------------------- | E(kin)+E(total)=1060.167 E(kin)=615.902 temperature=305.206 | | Etotal =444.265 grad(E)=66.818 E(BOND)=214.864 E(ANGL)=382.201 | | E(DIHE)=0.000 E(IMPR)=93.200 E(VDW )=-232.829 E(ELEC)=-150.812 | | E(CDIH)=13.825 E(NOE )=107.159 E(PLAN)=16.657 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.36 A apart %atoms "A -9 -URI -HO2'" and "A -10 -CYT -H2' " only 1.47 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.48 A apart NBONDS: found 67498 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.38 A apart %atoms "A -9 -URI -HO2'" and "A -10 -CYT -H2' " only 1.47 A apart %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -H5' " only 1.47 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.46 A apart NBONDS: found 67570 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.40 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.49 A apart NBONDS: found 67620 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.42 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.46 A apart NBONDS: found 67654 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.42 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.47 A apart NBONDS: found 67635 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.39 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H5' " only 1.48 A apart NBONDS: found 67585 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.40 A apart %atoms "A -11 -ADE -O2' " and "A -12 -URI -H5' " only 1.50 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.48 A apart NBONDS: found 67560 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.46 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.46 A apart NBONDS: found 67543 intra-atom interactions --------------- step= 20500 at 10.25000 ps -------------------------------- | E(kin)+E(total)=1048.298 E(kin)=626.761 temperature=310.586 | | Etotal =421.536 grad(E)=65.246 E(BOND)=220.085 E(ANGL)=364.470 | | E(DIHE)=0.000 E(IMPR)=95.343 E(VDW )=-235.060 E(ELEC)=-144.033 | | E(CDIH)=10.586 E(NOE )=95.537 E(PLAN)=14.609 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.35 A apart %atoms "A -9 -URI -HO2'" and "A -10 -CYT -H2' " only 1.49 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.50 A apart NBONDS: found 67469 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.35 A apart %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -H5' " only 1.46 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.50 A apart NBONDS: found 67432 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.40 A apart NBONDS: found 67388 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.43 A apart NBONDS: found 67322 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.46 A apart NBONDS: found 67344 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.46 A apart NBONDS: found 67322 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.46 A apart NBONDS: found 67297 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.39 A apart NBONDS: found 67291 intra-atom interactions --------------- step= 20750 at 10.37500 ps -------------------------------- | E(kin)+E(total)=1063.378 E(kin)=605.146 temperature=299.875 | | Etotal =458.232 grad(E)=68.980 E(BOND)=240.193 E(ANGL)=381.575 | | E(DIHE)=0.000 E(IMPR)=89.784 E(VDW )=-237.567 E(ELEC)=-142.871 | | E(CDIH)=17.403 E(NOE )=96.620 E(PLAN)=13.095 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.44 A apart NBONDS: found 67199 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.39 A apart NBONDS: found 67110 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.46 A apart NBONDS: found 67099 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.44 A apart NBONDS: found 67161 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.43 A apart NBONDS: found 67218 intra-atom interactions --------------- step= 21000 at 10.50000 ps -------------------------------- | E(kin)+E(total)=1081.402 E(kin)=622.230 temperature=308.341 | | Etotal =459.172 grad(E)=67.971 E(BOND)=224.967 E(ANGL)=385.478 | | E(DIHE)=0.000 E(IMPR)=93.576 E(VDW )=-229.528 E(ELEC)=-146.137 | | E(CDIH)=9.903 E(NOE )=106.166 E(PLAN)=14.747 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.45 A apart NBONDS: found 67293 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.46 A apart NBONDS: found 67330 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.46 A apart %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.47 A apart NBONDS: found 67323 intra-atom interactions NBONDS: found 67329 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -H5' " only 1.48 A apart NBONDS: found 67318 intra-atom interactions %atoms "A -8 -CYT -H41 " and "A -11 -ADE -H62 " only 1.47 A apart NBONDS: found 67335 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.46 A apart NBONDS: found 67317 intra-atom interactions --------------- step= 21250 at 10.62500 ps -------------------------------- | E(kin)+E(total)=1078.707 E(kin)=598.990 temperature=296.824 | | Etotal =479.717 grad(E)=68.978 E(BOND)=241.609 E(ANGL)=385.762 | | E(DIHE)=0.000 E(IMPR)=97.876 E(VDW )=-225.669 E(ELEC)=-145.481 | | E(CDIH)=10.434 E(NOE )=101.152 E(PLAN)=14.034 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.47 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.50 A apart NBONDS: found 67248 intra-atom interactions %atoms "A -8 -CYT -H41 " and "A -11 -ADE -H62 " only 1.49 A apart %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.44 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.50 A apart NBONDS: found 67169 intra-atom interactions %atoms "A -8 -CYT -H41 " and "A -11 -ADE -H62 " only 1.45 A apart NBONDS: found 67106 intra-atom interactions %atoms "A -8 -CYT -H41 " and "A -11 -ADE -H62 " only 1.44 A apart NBONDS: found 67015 intra-atom interactions %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.49 A apart NBONDS: found 66985 intra-atom interactions %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.50 A apart NBONDS: found 67018 intra-atom interactions %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H5' " only 1.49 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.49 A apart NBONDS: found 67026 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.44 A apart NBONDS: found 67086 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.46 A apart NBONDS: found 67136 intra-atom interactions --------------- step= 21500 at 10.75000 ps -------------------------------- | E(kin)+E(total)=1075.587 E(kin)=606.930 temperature=300.759 | | Etotal =468.657 grad(E)=66.437 E(BOND)=233.093 E(ANGL)=382.700 | | E(DIHE)=0.000 E(IMPR)=97.976 E(VDW )=-235.870 E(ELEC)=-141.675 | | E(CDIH)=11.999 E(NOE )=106.039 E(PLAN)=14.395 | ------------------------------------------------------------------------------- NBONDS: found 67080 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.39 A apart NBONDS: found 67116 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.40 A apart NBONDS: found 67103 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.42 A apart NBONDS: found 67105 intra-atom interactions %atoms "A -8 -CYT -H41 " and "A -11 -ADE -H62 " only 1.49 A apart %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.48 A apart NBONDS: found 67073 intra-atom interactions %atoms "A -8 -CYT -H41 " and "A -11 -ADE -H62 " only 1.46 A apart %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.43 A apart NBONDS: found 67134 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.39 A apart NBONDS: found 67197 intra-atom interactions --------------- step= 21750 at 10.87500 ps -------------------------------- | E(kin)+E(total)=1059.124 E(kin)=597.394 temperature=296.034 | | Etotal =461.730 grad(E)=67.118 E(BOND)=235.083 E(ANGL)=396.583 | | E(DIHE)=0.000 E(IMPR)=94.939 E(VDW )=-244.661 E(ELEC)=-149.848 | | E(CDIH)=11.545 E(NOE )=101.709 E(PLAN)=16.382 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.37 A apart NBONDS: found 67267 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.36 A apart NBONDS: found 67310 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.42 A apart NBONDS: found 67322 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.43 A apart NBONDS: found 67336 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.45 A apart NBONDS: found 67349 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.42 A apart NBONDS: found 67377 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.30 A apart NBONDS: found 67377 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.38 A apart NBONDS: found 67341 intra-atom interactions --------------- step= 22000 at 11.00000 ps -------------------------------- | E(kin)+E(total)=1057.453 E(kin)=587.824 temperature=291.292 | | Etotal =469.628 grad(E)=70.512 E(BOND)=231.961 E(ANGL)=401.456 | | E(DIHE)=0.000 E(IMPR)=88.684 E(VDW )=-248.673 E(ELEC)=-141.401 | | E(CDIH)=9.554 E(NOE )=116.423 E(PLAN)=11.625 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.37 A apart NBONDS: found 67382 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.44 A apart NBONDS: found 67285 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.42 A apart NBONDS: found 67254 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.49 A apart NBONDS: found 67279 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -H5' " only 1.45 A apart NBONDS: found 67280 intra-atom interactions NBONDS: found 67279 intra-atom interactions %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.47 A apart NBONDS: found 67285 intra-atom interactions %atoms "A -8 -CYT -H41 " and "A -11 -ADE -H62 " only 1.46 A apart %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.50 A apart %atoms "A -9 -URI -HO2'" and "A -10 -CYT -H2' " only 1.44 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.42 A apart NBONDS: found 67229 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.44 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.45 A apart NBONDS: found 67225 intra-atom interactions --------------- step= 22250 at 11.12500 ps -------------------------------- | E(kin)+E(total)=1071.492 E(kin)=590.478 temperature=292.606 | | Etotal =481.014 grad(E)=67.927 E(BOND)=246.417 E(ANGL)=383.433 | | E(DIHE)=0.000 E(IMPR)=105.183 E(VDW )=-231.011 E(ELEC)=-152.422 | | E(CDIH)=9.375 E(NOE )=104.926 E(PLAN)=15.113 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.42 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.46 A apart %atoms "A -13 -ADE -HO2'" and "A -14 -ADE -H5' " only 1.46 A apart NBONDS: found 67178 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.44 A apart NBONDS: found 67248 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.47 A apart NBONDS: found 67200 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.47 A apart NBONDS: found 67208 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.42 A apart NBONDS: found 67162 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.38 A apart NBONDS: found 67193 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.40 A apart NBONDS: found 67215 intra-atom interactions --------------- step= 22500 at 11.25000 ps -------------------------------- | E(kin)+E(total)=1045.901 E(kin)=594.140 temperature=294.421 | | Etotal =451.761 grad(E)=66.923 E(BOND)=227.389 E(ANGL)=399.220 | | E(DIHE)=0.000 E(IMPR)=84.955 E(VDW )=-247.312 E(ELEC)=-147.455 | | E(CDIH)=13.315 E(NOE )=105.274 E(PLAN)=16.375 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=1064.910 E(kin)=605.505 temperature=300.053 | | Etotal =459.404 grad(E)=67.277 E(BOND)=223.985 E(ANGL)=388.977 | | E(DIHE)=0.000 E(IMPR)=95.934 E(VDW )=-237.533 E(ELEC)=-145.109 | | E(CDIH)=11.322 E(NOE )=107.455 E(PLAN)=14.373 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=10.599 E(kin)=12.075 temperature=5.984 | | Etotal =15.693 grad(E)=1.318 E(BOND)=10.580 E(ANGL)=12.692 | | E(DIHE)=0.000 E(IMPR)=7.491 E(VDW )=6.953 E(ELEC)=4.041 | | E(CDIH)=3.038 E(NOE )=8.786 E(PLAN)=2.014 | ------------------------------------------------------------------------------- --------------- averages for last 22500 steps ----------------------------- | E(kin)+E(total)=1067.486 E(kin)=605.246 temperature=299.925 | | Etotal =462.240 grad(E)=66.334 E(BOND)=219.553 E(ANGL)=384.970 | | E(DIHE)=0.000 E(IMPR)=97.510 E(VDW )=-239.577 E(ELEC)=-136.851 | | E(CDIH)=11.356 E(NOE )=110.106 E(PLAN)=15.172 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 22500 steps ----------------------- | E(kin)+E(total)=17.443 E(kin)=13.813 temperature=6.845 | | Etotal =18.419 grad(E)=1.895 E(BOND)=11.167 E(ANGL)=13.992 | | E(DIHE)=0.000 E(IMPR)=7.617 E(VDW )=7.908 E(ELEC)=6.722 | | E(CDIH)=3.570 E(NOE )=10.030 E(PLAN)=2.273 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.34 A apart NBONDS: found 67182 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.37 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.47 A apart NBONDS: found 67206 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.35 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.45 A apart NBONDS: found 67120 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.30 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.48 A apart NBONDS: found 67024 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.29 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H5' " only 1.49 A apart NBONDS: found 66993 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.37 A apart %atoms "A -9 -URI -HO2'" and "A -10 -CYT -H2' " only 1.48 A apart NBONDS: found 66949 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.43 A apart NBONDS: found 66899 intra-atom interactions NBONDS: found 66876 intra-atom interactions --------------- step= 22750 at 11.37500 ps -------------------------------- | E(kin)+E(total)=1028.455 E(kin)=610.963 temperature=302.758 | | Etotal =417.492 grad(E)=67.297 E(BOND)=229.065 E(ANGL)=371.450 | | E(DIHE)=0.000 E(IMPR)=88.347 E(VDW )=-247.369 E(ELEC)=-145.868 | | E(CDIH)=9.380 E(NOE )=94.660 E(PLAN)=17.827 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.42 A apart NBONDS: found 66836 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.39 A apart NBONDS: found 66754 intra-atom interactions NBONDS: found 66761 intra-atom interactions %atoms "A -8 -CYT -H41 " and "A -11 -ADE -H62 " only 1.49 A apart NBONDS: found 66793 intra-atom interactions %atoms "A -8 -CYT -H41 " and "A -11 -ADE -H62 " only 1.41 A apart %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.49 A apart %atoms "A -13 -ADE -HO2'" and "A -14 -ADE -H5' " only 1.48 A apart NBONDS: found 66713 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.49 A apart NBONDS: found 66740 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.49 A apart NBONDS: found 66763 intra-atom interactions --------------- step= 23000 at 11.50000 ps -------------------------------- | E(kin)+E(total)=1064.498 E(kin)=604.320 temperature=299.466 | | Etotal =460.178 grad(E)=67.816 E(BOND)=209.621 E(ANGL)=398.144 | | E(DIHE)=0.000 E(IMPR)=102.951 E(VDW )=-239.062 E(ELEC)=-142.822 | | E(CDIH)=14.504 E(NOE )=103.680 E(PLAN)=13.162 | ------------------------------------------------------------------------------- NBONDS: found 66770 intra-atom interactions NBONDS: found 66820 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.39 A apart NBONDS: found 66872 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.39 A apart NBONDS: found 66860 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.36 A apart NBONDS: found 66954 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.45 A apart NBONDS: found 67026 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.46 A apart NBONDS: found 67064 intra-atom interactions --------------- step= 23250 at 11.62500 ps -------------------------------- | E(kin)+E(total)=1059.319 E(kin)=623.091 temperature=308.768 | | Etotal =436.228 grad(E)=65.917 E(BOND)=216.322 E(ANGL)=393.923 | | E(DIHE)=0.000 E(IMPR)=90.872 E(VDW )=-240.408 E(ELEC)=-150.279 | | E(CDIH)=8.155 E(NOE )=104.622 E(PLAN)=13.020 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.46 A apart %atoms "A -9 -URI -HO2'" and "A -10 -CYT -H2' " only 1.45 A apart %atoms "A -13 -ADE -HO2'" and "A -14 -ADE -H5' " only 1.50 A apart NBONDS: found 67153 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.40 A apart NBONDS: found 67223 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.34 A apart NBONDS: found 67364 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.41 A apart NBONDS: found 67523 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.41 A apart NBONDS: found 67589 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.44 A apart NBONDS: found 67720 intra-atom interactions --------------- step= 23500 at 11.75000 ps -------------------------------- | E(kin)+E(total)=1064.458 E(kin)=576.920 temperature=285.888 | | Etotal =487.538 grad(E)=69.025 E(BOND)=247.270 E(ANGL)=385.207 | | E(DIHE)=0.000 E(IMPR)=106.546 E(VDW )=-232.657 E(ELEC)=-149.793 | | E(CDIH)=11.588 E(NOE )=101.778 E(PLAN)=17.600 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.44 A apart NBONDS: found 67719 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.33 A apart NBONDS: found 67770 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.39 A apart NBONDS: found 67801 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.49 A apart NBONDS: found 67818 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.49 A apart NBONDS: found 67882 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -H2' " only 1.40 A apart NBONDS: found 67983 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -H2' " only 1.39 A apart NBONDS: found 68089 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.40 A apart NBONDS: found 68196 intra-atom interactions --------------- step= 23750 at 11.87500 ps -------------------------------- | E(kin)+E(total)=1072.552 E(kin)=615.746 temperature=305.128 | | Etotal =456.806 grad(E)=66.702 E(BOND)=243.671 E(ANGL)=374.712 | | E(DIHE)=0.000 E(IMPR)=97.356 E(VDW )=-237.441 E(ELEC)=-151.355 | | E(CDIH)=16.908 E(NOE )=97.911 E(PLAN)=15.044 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.44 A apart NBONDS: found 68198 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.47 A apart NBONDS: found 68255 intra-atom interactions NBONDS: found 68263 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.47 A apart NBONDS: found 68230 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.48 A apart NBONDS: found 68175 intra-atom interactions NBONDS: found 68163 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -H2' " only 1.44 A apart NBONDS: found 68115 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -H2' " only 1.40 A apart NBONDS: found 68066 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.46 A apart NBONDS: found 68058 intra-atom interactions --------------- step= 24000 at 12.00000 ps -------------------------------- | E(kin)+E(total)=1068.963 E(kin)=603.047 temperature=298.835 | | Etotal =465.916 grad(E)=69.406 E(BOND)=231.999 E(ANGL)=393.527 | | E(DIHE)=0.000 E(IMPR)=92.184 E(VDW )=-240.268 E(ELEC)=-145.485 | | E(CDIH)=14.727 E(NOE )=104.613 E(PLAN)=14.619 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.45 A apart NBONDS: found 68037 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.38 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H5' " only 1.50 A apart NBONDS: found 68047 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.38 A apart %atoms "A -12 -URI -O2 " and "A -14 -ADE -H61 " only 1.49 A apart NBONDS: found 68032 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.45 A apart %atoms "A -12 -URI -O2 " and "A -14 -ADE -H61 " only 1.46 A apart NBONDS: found 67977 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.47 A apart NBONDS: found 67923 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.47 A apart NBONDS: found 67828 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.44 A apart %atoms "A -11 -ADE -O2' " and "A -12 -URI -H5' " only 1.50 A apart NBONDS: found 67752 intra-atom interactions --------------- step= 24250 at 12.12500 ps -------------------------------- | E(kin)+E(total)=1056.574 E(kin)=622.053 temperature=308.253 | | Etotal =434.521 grad(E)=66.353 E(BOND)=215.044 E(ANGL)=383.400 | | E(DIHE)=0.000 E(IMPR)=91.099 E(VDW )=-250.999 E(ELEC)=-148.133 | | E(CDIH)=13.005 E(NOE )=118.205 E(PLAN)=12.900 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.47 A apart NBONDS: found 67578 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.46 A apart NBONDS: found 67466 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.45 A apart NBONDS: found 67330 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.40 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.49 A apart NBONDS: found 67138 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.40 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.47 A apart NBONDS: found 67007 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.34 A apart NBONDS: found 66909 intra-atom interactions --------------- step= 24500 at 12.25000 ps -------------------------------- | E(kin)+E(total)=1065.829 E(kin)=587.030 temperature=290.898 | | Etotal =478.798 grad(E)=69.517 E(BOND)=219.934 E(ANGL)=411.588 | | E(DIHE)=0.000 E(IMPR)=112.866 E(VDW )=-254.696 E(ELEC)=-142.895 | | E(CDIH)=10.240 E(NOE )=110.248 E(PLAN)=11.513 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.40 A apart NBONDS: found 66894 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.43 A apart NBONDS: found 66908 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.32 A apart NBONDS: found 66984 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.41 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.48 A apart NBONDS: found 66954 intra-atom interactions NBONDS: found 66950 intra-atom interactions --------------- step= 24750 at 12.37500 ps -------------------------------- | E(kin)+E(total)=1055.397 E(kin)=592.973 temperature=293.843 | | Etotal =462.424 grad(E)=65.983 E(BOND)=230.431 E(ANGL)=382.239 | | E(DIHE)=0.000 E(IMPR)=101.963 E(VDW )=-249.046 E(ELEC)=-138.561 | | E(CDIH)=11.090 E(NOE )=108.740 E(PLAN)=15.570 | ------------------------------------------------------------------------------- NBONDS: found 66877 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.48 A apart NBONDS: found 66829 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.49 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H5' " only 1.46 A apart NBONDS: found 66660 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.47 A apart NBONDS: found 66599 intra-atom interactions NBONDS: found 66528 intra-atom interactions --------------- step= 25000 at 12.50000 ps -------------------------------- | E(kin)+E(total)=1075.698 E(kin)=603.692 temperature=299.155 | | Etotal =472.006 grad(E)=68.278 E(BOND)=227.419 E(ANGL)=400.877 | | E(DIHE)=0.000 E(IMPR)=112.685 E(VDW )=-252.352 E(ELEC)=-142.926 | | E(CDIH)=6.586 E(NOE )=103.098 E(PLAN)=16.618 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=1063.548 E(kin)=605.368 temperature=299.985 | | Etotal =458.180 grad(E)=67.681 E(BOND)=224.206 E(ANGL)=388.467 | | E(DIHE)=0.000 E(IMPR)=100.141 E(VDW )=-243.685 E(ELEC)=-144.015 | | E(CDIH)=10.321 E(NOE )=107.796 E(PLAN)=14.948 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=8.927 E(kin)=12.407 temperature=6.148 | | Etotal =14.819 grad(E)=1.365 E(BOND)=10.161 E(ANGL)=12.705 | | E(DIHE)=0.000 E(IMPR)=7.108 E(VDW )=6.287 E(ELEC)=3.733 | | E(CDIH)=3.043 E(NOE )=7.249 E(PLAN)=1.764 | ------------------------------------------------------------------------------- --------------- averages for last 25000 steps ----------------------------- | E(kin)+E(total)=1067.092 E(kin)=605.258 temperature=299.931 | | Etotal =461.834 grad(E)=66.469 E(BOND)=220.019 E(ANGL)=385.320 | | E(DIHE)=0.000 E(IMPR)=97.773 E(VDW )=-239.987 E(ELEC)=-137.567 | | E(CDIH)=11.253 E(NOE )=109.875 E(PLAN)=15.150 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 25000 steps ----------------------- | E(kin)+E(total)=16.829 E(kin)=13.679 temperature=6.779 | | Etotal =18.132 grad(E)=1.893 E(BOND)=11.158 E(ANGL)=13.909 | | E(DIHE)=0.000 E(IMPR)=7.609 E(VDW )=7.859 E(ELEC)=6.833 | | E(CDIH)=3.534 E(NOE )=9.812 E(PLAN)=2.228 | ------------------------------------------------------------------------------- %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.48 A apart NBONDS: found 66625 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.48 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H5' " only 1.47 A apart NBONDS: found 66716 intra-atom interactions NBONDS: found 66695 intra-atom interactions %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H5' " only 1.48 A apart NBONDS: found 66695 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.43 A apart NBONDS: found 66682 intra-atom interactions --------------- step= 25250 at 12.62500 ps -------------------------------- | E(kin)+E(total)=1075.704 E(kin)=627.572 temperature=310.988 | | Etotal =448.132 grad(E)=67.237 E(BOND)=221.352 E(ANGL)=391.829 | | E(DIHE)=0.000 E(IMPR)=98.990 E(VDW )=-249.539 E(ELEC)=-144.131 | | E(CDIH)=7.808 E(NOE )=106.724 E(PLAN)=15.100 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.38 A apart NBONDS: found 66790 intra-atom interactions NBONDS: found 66853 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.47 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.48 A apart NBONDS: found 67024 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.42 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.47 A apart NBONDS: found 67118 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.42 A apart NBONDS: found 67216 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.36 A apart NBONDS: found 67322 intra-atom interactions --------------- step= 25500 at 12.75000 ps -------------------------------- | E(kin)+E(total)=1066.063 E(kin)=606.590 temperature=300.591 | | Etotal =459.473 grad(E)=67.601 E(BOND)=231.515 E(ANGL)=365.613 | | E(DIHE)=0.000 E(IMPR)=117.830 E(VDW )=-236.608 E(ELEC)=-145.808 | | E(CDIH)=12.995 E(NOE )=96.910 E(PLAN)=17.026 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.36 A apart NBONDS: found 67348 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.38 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.47 A apart NBONDS: found 67444 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.43 A apart NBONDS: found 67552 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.31 A apart %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -H5' " only 1.45 A apart NBONDS: found 67593 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.36 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.48 A apart NBONDS: found 67635 intra-atom interactions --------------- step= 25750 at 12.87500 ps -------------------------------- | E(kin)+E(total)=1073.620 E(kin)=607.750 temperature=301.166 | | Etotal =465.870 grad(E)=68.466 E(BOND)=228.857 E(ANGL)=399.369 | | E(DIHE)=0.000 E(IMPR)=94.231 E(VDW )=-247.320 E(ELEC)=-146.638 | | E(CDIH)=11.631 E(NOE )=109.582 E(PLAN)=16.158 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.49 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H5' " only 1.45 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.49 A apart NBONDS: found 67768 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.37 A apart NBONDS: found 67806 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.42 A apart NBONDS: found 67864 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.41 A apart NBONDS: found 67887 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.44 A apart NBONDS: found 67869 intra-atom interactions --------------- step= 26000 at 13.00000 ps -------------------------------- | E(kin)+E(total)=1069.401 E(kin)=598.845 temperature=296.753 | | Etotal =470.557 grad(E)=68.323 E(BOND)=239.521 E(ANGL)=388.229 | | E(DIHE)=0.000 E(IMPR)=97.595 E(VDW )=-242.455 E(ELEC)=-149.808 | | E(CDIH)=15.765 E(NOE )=105.793 E(PLAN)=15.918 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.44 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H5' " only 1.47 A apart NBONDS: found 67845 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.47 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.48 A apart NBONDS: found 67811 intra-atom interactions %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H5' " only 1.49 A apart NBONDS: found 67815 intra-atom interactions %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H5' " only 1.50 A apart %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -H5' " only 1.46 A apart NBONDS: found 67793 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.40 A apart NBONDS: found 67711 intra-atom interactions --------------- step= 26250 at 13.12500 ps -------------------------------- | E(kin)+E(total)=1058.418 E(kin)=607.157 temperature=300.872 | | Etotal =451.261 grad(E)=69.102 E(BOND)=225.670 E(ANGL)=383.109 | | E(DIHE)=0.000 E(IMPR)=96.994 E(VDW )=-238.358 E(ELEC)=-153.238 | | E(CDIH)=12.148 E(NOE )=108.700 E(PLAN)=16.237 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.26 A apart NBONDS: found 67668 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.41 A apart NBONDS: found 67651 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.41 A apart NBONDS: found 67593 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.37 A apart NBONDS: found 67500 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.33 A apart NBONDS: found 67480 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.35 A apart NBONDS: found 67490 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.39 A apart NBONDS: found 67499 intra-atom interactions --------------- step= 26500 at 13.25000 ps -------------------------------- | E(kin)+E(total)=1058.384 E(kin)=602.882 temperature=298.753 | | Etotal =455.502 grad(E)=68.340 E(BOND)=227.635 E(ANGL)=386.491 | | E(DIHE)=0.000 E(IMPR)=105.879 E(VDW )=-244.535 E(ELEC)=-152.944 | | E(CDIH)=8.711 E(NOE )=110.221 E(PLAN)=14.045 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.48 A apart NBONDS: found 67476 intra-atom interactions NBONDS: found 67475 intra-atom interactions NBONDS: found 67477 intra-atom interactions %atoms "A -8 -CYT -H41 " and "A -11 -ADE -H62 " only 1.40 A apart NBONDS: found 67453 intra-atom interactions %atoms "A -8 -CYT -H41 " and "A -11 -ADE -H62 " only 1.43 A apart NBONDS: found 67459 intra-atom interactions %atoms "A -8 -CYT -H41 " and "A -11 -ADE -H62 " only 1.36 A apart NBONDS: found 67484 intra-atom interactions %atoms "A -8 -CYT -H41 " and "A -11 -ADE -H62 " only 1.49 A apart %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.50 A apart NBONDS: found 67438 intra-atom interactions %atoms "A -8 -CYT -H41 " and "A -11 -ADE -H62 " only 1.38 A apart NBONDS: found 67407 intra-atom interactions --------------- step= 26750 at 13.37500 ps -------------------------------- | E(kin)+E(total)=1055.969 E(kin)=582.192 temperature=288.500 | | Etotal =473.778 grad(E)=68.355 E(BOND)=238.284 E(ANGL)=361.462 | | E(DIHE)=0.000 E(IMPR)=107.701 E(VDW )=-226.393 E(ELEC)=-151.255 | | E(CDIH)=7.494 E(NOE )=120.668 E(PLAN)=15.817 | ------------------------------------------------------------------------------- %atoms "A -8 -CYT -H41 " and "A -11 -ADE -H62 " only 1.48 A apart NBONDS: found 67330 intra-atom interactions %atoms "A -8 -CYT -H41 " and "A -11 -ADE -H62 " only 1.50 A apart NBONDS: found 67324 intra-atom interactions NBONDS: found 67253 intra-atom interactions NBONDS: found 67209 intra-atom interactions NBONDS: found 67125 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.49 A apart NBONDS: found 67088 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.42 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H5' " only 1.45 A apart NBONDS: found 66941 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.40 A apart NBONDS: found 66878 intra-atom interactions NBONDS: found 66833 intra-atom interactions --------------- step= 27000 at 13.50000 ps -------------------------------- | E(kin)+E(total)=1042.409 E(kin)=606.952 temperature=300.770 | | Etotal =435.456 grad(E)=68.258 E(BOND)=229.319 E(ANGL)=360.316 | | E(DIHE)=0.000 E(IMPR)=90.885 E(VDW )=-244.253 E(ELEC)=-141.272 | | E(CDIH)=19.177 E(NOE )=108.464 E(PLAN)=12.821 | ------------------------------------------------------------------------------- NBONDS: found 66827 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.48 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H5' " only 1.48 A apart NBONDS: found 66836 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.47 A apart NBONDS: found 66815 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.44 A apart NBONDS: found 66748 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.44 A apart NBONDS: found 66723 intra-atom interactions %atoms "A -8 -CYT -H41 " and "A -11 -ADE -H62 " only 1.43 A apart %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.46 A apart NBONDS: found 66729 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.41 A apart NBONDS: found 66623 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.44 A apart %atoms "A -11 -ADE -O2' " and "A -12 -URI -H5' " only 1.48 A apart NBONDS: found 66572 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.47 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.45 A apart NBONDS: found 66408 intra-atom interactions --------------- step= 27250 at 13.62500 ps -------------------------------- | E(kin)+E(total)=1063.878 E(kin)=615.915 temperature=305.212 | | Etotal =447.963 grad(E)=67.191 E(BOND)=229.812 E(ANGL)=366.816 | | E(DIHE)=0.000 E(IMPR)=91.671 E(VDW )=-252.213 E(ELEC)=-141.682 | | E(CDIH)=19.601 E(NOE )=119.889 E(PLAN)=14.070 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.43 A apart NBONDS: found 66352 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.47 A apart NBONDS: found 66304 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.45 A apart NBONDS: found 66320 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.43 A apart NBONDS: found 66338 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.43 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H5' " only 1.48 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.45 A apart NBONDS: found 66342 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.37 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.49 A apart NBONDS: found 66316 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.42 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H5' " only 1.49 A apart NBONDS: found 66261 intra-atom interactions --------------- step= 27500 at 13.75000 ps -------------------------------- | E(kin)+E(total)=1072.858 E(kin)=576.524 temperature=285.692 | | Etotal =496.334 grad(E)=70.389 E(BOND)=241.503 E(ANGL)=406.212 | | E(DIHE)=0.000 E(IMPR)=102.309 E(VDW )=-233.656 E(ELEC)=-139.487 | | E(CDIH)=9.481 E(NOE )=95.398 E(PLAN)=14.574 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=1063.000 E(kin)=605.486 temperature=300.044 | | Etotal =457.513 grad(E)=68.245 E(BOND)=226.547 E(ANGL)=386.831 | | E(DIHE)=0.000 E(IMPR)=98.507 E(VDW )=-242.072 E(ELEC)=-147.315 | | E(CDIH)=11.444 E(NOE )=108.420 E(PLAN)=15.153 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=8.838 E(kin)=12.610 temperature=6.249 | | Etotal =15.011 grad(E)=1.400 E(BOND)=10.119 E(ANGL)=13.748 | | E(DIHE)=0.000 E(IMPR)=6.943 E(VDW )=6.395 E(ELEC)=4.748 | | E(CDIH)=3.577 E(NOE )=8.366 E(PLAN)=1.639 | ------------------------------------------------------------------------------- --------------- averages for last 27500 steps ----------------------------- | E(kin)+E(total)=1066.720 E(kin)=605.279 temperature=299.941 | | Etotal =461.441 grad(E)=66.630 E(BOND)=220.612 E(ANGL)=385.457 | | E(DIHE)=0.000 E(IMPR)=97.840 E(VDW )=-240.177 E(ELEC)=-138.453 | | E(CDIH)=11.270 E(NOE )=109.743 E(PLAN)=15.150 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 27500 steps ----------------------- | E(kin)+E(total)=16.308 E(kin)=13.586 temperature=6.732 | | Etotal =17.914 grad(E)=1.922 E(BOND)=11.226 E(ANGL)=13.901 | | E(DIHE)=0.000 E(IMPR)=7.554 E(VDW )=7.760 E(ELEC)=7.235 | | E(CDIH)=3.539 E(NOE )=9.698 E(PLAN)=2.181 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.42 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H5' " only 1.44 A apart NBONDS: found 66247 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.42 A apart NBONDS: found 66214 intra-atom interactions NBONDS: found 66173 intra-atom interactions NBONDS: found 66203 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -H5' " only 1.40 A apart NBONDS: found 66219 intra-atom interactions NBONDS: found 66268 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.49 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.46 A apart NBONDS: found 66192 intra-atom interactions --------------- step= 27750 at 13.87500 ps -------------------------------- | E(kin)+E(total)=1080.079 E(kin)=570.629 temperature=282.771 | | Etotal =509.449 grad(E)=72.107 E(BOND)=224.417 E(ANGL)=411.342 | | E(DIHE)=0.000 E(IMPR)=106.712 E(VDW )=-233.400 E(ELEC)=-141.171 | | E(CDIH)=11.083 E(NOE )=117.654 E(PLAN)=12.812 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.35 A apart NBONDS: found 66177 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.40 A apart %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -H5' " only 1.47 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.50 A apart NBONDS: found 66198 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.49 A apart NBONDS: found 66235 intra-atom interactions NBONDS: found 66287 intra-atom interactions NBONDS: found 66385 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.46 A apart NBONDS: found 66500 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.42 A apart NBONDS: found 66517 intra-atom interactions --------------- step= 28000 at 14.00000 ps -------------------------------- | E(kin)+E(total)=1048.007 E(kin)=588.816 temperature=291.783 | | Etotal =459.191 grad(E)=66.516 E(BOND)=221.459 E(ANGL)=385.709 | | E(DIHE)=0.000 E(IMPR)=92.100 E(VDW )=-241.122 E(ELEC)=-141.964 | | E(CDIH)=12.234 E(NOE )=113.575 E(PLAN)=17.201 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.43 A apart NBONDS: found 66593 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.40 A apart NBONDS: found 66656 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.46 A apart NBONDS: found 66726 intra-atom interactions NBONDS: found 66741 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.44 A apart NBONDS: found 66716 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.38 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H5' " only 1.40 A apart NBONDS: found 66669 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.46 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H5' " only 1.43 A apart NBONDS: found 66660 intra-atom interactions --------------- step= 28250 at 14.12500 ps -------------------------------- | E(kin)+E(total)=1033.958 E(kin)=615.509 temperature=305.011 | | Etotal =418.449 grad(E)=66.935 E(BOND)=217.679 E(ANGL)=358.197 | | E(DIHE)=0.000 E(IMPR)=93.344 E(VDW )=-242.635 E(ELEC)=-136.547 | | E(CDIH)=15.345 E(NOE )=99.426 E(PLAN)=13.641 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.47 A apart NBONDS: found 66735 intra-atom interactions NBONDS: found 66798 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.45 A apart NBONDS: found 66915 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.43 A apart %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -H5' " only 1.50 A apart NBONDS: found 67038 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.49 A apart NBONDS: found 67148 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.47 A apart NBONDS: found 67392 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.46 A apart NBONDS: found 67501 intra-atom interactions %atoms "A -8 -CYT -H41 " and "A -11 -ADE -H62 " only 1.46 A apart %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.32 A apart NBONDS: found 67631 intra-atom interactions --------------- step= 28500 at 14.25000 ps -------------------------------- | E(kin)+E(total)=1077.889 E(kin)=596.476 temperature=295.579 | | Etotal =481.413 grad(E)=69.408 E(BOND)=240.528 E(ANGL)=393.416 | | E(DIHE)=0.000 E(IMPR)=104.220 E(VDW )=-243.705 E(ELEC)=-154.077 | | E(CDIH)=6.845 E(NOE )=118.989 E(PLAN)=15.197 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.47 A apart NBONDS: found 67759 intra-atom interactions NBONDS: found 67893 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.45 A apart NBONDS: found 67907 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.38 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H5' " only 1.46 A apart %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -H5' " only 1.44 A apart NBONDS: found 67895 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.36 A apart NBONDS: found 67866 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.43 A apart NBONDS: found 67867 intra-atom interactions --------------- step= 28750 at 14.37500 ps -------------------------------- | E(kin)+E(total)=1053.635 E(kin)=607.144 temperature=300.865 | | Etotal =446.491 grad(E)=69.734 E(BOND)=228.680 E(ANGL)=383.546 | | E(DIHE)=0.000 E(IMPR)=99.961 E(VDW )=-259.800 E(ELEC)=-138.586 | | E(CDIH)=7.519 E(NOE )=107.297 E(PLAN)=17.874 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.43 A apart NBONDS: found 67855 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.41 A apart NBONDS: found 67923 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.42 A apart NBONDS: found 67961 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.42 A apart NBONDS: found 68001 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.39 A apart NBONDS: found 68025 intra-atom interactions %atoms "A -8 -CYT -H41 " and "A -11 -ADE -H62 " only 1.49 A apart %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.46 A apart NBONDS: found 68068 intra-atom interactions NBONDS: found 68115 intra-atom interactions --------------- step= 29000 at 14.50000 ps -------------------------------- | E(kin)+E(total)=1056.369 E(kin)=593.886 temperature=294.296 | | Etotal =462.483 grad(E)=69.978 E(BOND)=217.379 E(ANGL)=382.038 | | E(DIHE)=0.000 E(IMPR)=99.051 E(VDW )=-238.996 E(ELEC)=-146.159 | | E(CDIH)=9.529 E(NOE )=128.117 E(PLAN)=11.523 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.46 A apart NBONDS: found 68158 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.43 A apart %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -H5' " only 1.47 A apart NBONDS: found 68086 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.49 A apart NBONDS: found 68022 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.41 A apart NBONDS: found 67987 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.28 A apart NBONDS: found 67865 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.33 A apart NBONDS: found 67809 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.37 A apart NBONDS: found 67728 intra-atom interactions --------------- step= 29250 at 14.62500 ps -------------------------------- | E(kin)+E(total)=1060.924 E(kin)=607.360 temperature=300.972 | | Etotal =453.564 grad(E)=69.084 E(BOND)=223.669 E(ANGL)=365.392 | | E(DIHE)=0.000 E(IMPR)=112.896 E(VDW )=-230.379 E(ELEC)=-148.439 | | E(CDIH)=13.910 E(NOE )=99.741 E(PLAN)=16.775 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.46 A apart NBONDS: found 67560 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.46 A apart NBONDS: found 67292 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.41 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.47 A apart NBONDS: found 67125 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.37 A apart NBONDS: found 66933 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.45 A apart NBONDS: found 66891 intra-atom interactions --------------- step= 29500 at 14.75000 ps -------------------------------- | E(kin)+E(total)=1052.705 E(kin)=623.066 temperature=308.756 | | Etotal =429.638 grad(E)=67.559 E(BOND)=215.789 E(ANGL)=383.649 | | E(DIHE)=0.000 E(IMPR)=104.977 E(VDW )=-243.563 E(ELEC)=-144.277 | | E(CDIH)=7.782 E(NOE )=91.244 E(PLAN)=14.039 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.43 A apart NBONDS: found 66858 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.39 A apart NBONDS: found 66795 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.39 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H5' " only 1.44 A apart NBONDS: found 66731 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.34 A apart NBONDS: found 66682 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.47 A apart NBONDS: found 66457 intra-atom interactions --------------- step= 29750 at 14.87500 ps -------------------------------- | E(kin)+E(total)=1075.684 E(kin)=609.341 temperature=301.954 | | Etotal =466.343 grad(E)=70.818 E(BOND)=219.294 E(ANGL)=403.453 | | E(DIHE)=0.000 E(IMPR)=103.917 E(VDW )=-249.110 E(ELEC)=-140.052 | | E(CDIH)=13.344 E(NOE )=101.744 E(PLAN)=13.753 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -HO2'" and "A -10 -CYT -H2' " only 1.49 A apart NBONDS: found 66361 intra-atom interactions NBONDS: found 66313 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -H5' " only 1.35 A apart NBONDS: found 66334 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.49 A apart NBONDS: found 66243 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.42 A apart NBONDS: found 66213 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.41 A apart NBONDS: found 66106 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.35 A apart NBONDS: found 65958 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.50 A apart NBONDS: found 65826 intra-atom interactions --------------- step= 30000 at 15.00000 ps -------------------------------- | E(kin)+E(total)=1066.947 E(kin)=615.240 temperature=304.877 | | Etotal =451.707 grad(E)=67.033 E(BOND)=234.540 E(ANGL)=378.544 | | E(DIHE)=0.000 E(IMPR)=106.313 E(VDW )=-240.383 E(ELEC)=-138.172 | | E(CDIH)=8.925 E(NOE )=88.602 E(PLAN)=13.337 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=1065.591 E(kin)=605.525 temperature=300.063 | | Etotal =460.067 grad(E)=68.927 E(BOND)=224.743 E(ANGL)=386.625 | | E(DIHE)=0.000 E(IMPR)=101.661 E(VDW )=-240.021 E(ELEC)=-143.766 | | E(CDIH)=11.097 E(NOE )=105.128 E(PLAN)=14.600 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=9.705 E(kin)=12.787 temperature=6.337 | | Etotal =15.593 grad(E)=1.492 E(BOND)=10.160 E(ANGL)=12.761 | | E(DIHE)=0.000 E(IMPR)=6.896 E(VDW )=6.948 E(ELEC)=4.893 | | E(CDIH)=3.251 E(NOE )=9.116 E(PLAN)=1.574 | ------------------------------------------------------------------------------- --------------- averages for last 30000 steps ----------------------------- | E(kin)+E(total)=1066.626 E(kin)=605.299 temperature=299.951 | | Etotal =461.327 grad(E)=66.821 E(BOND)=220.956 E(ANGL)=385.555 | | E(DIHE)=0.000 E(IMPR)=98.158 E(VDW )=-240.164 E(ELEC)=-138.896 | | E(CDIH)=11.255 E(NOE )=109.358 E(PLAN)=15.104 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 30000 steps ----------------------- | E(kin)+E(total)=15.866 E(kin)=13.521 temperature=6.700 | | Etotal =17.736 grad(E)=1.994 E(BOND)=11.199 E(ANGL)=13.813 | | E(DIHE)=0.000 E(IMPR)=7.575 E(VDW )=7.696 E(ELEC)=7.220 | | E(CDIH)=3.516 E(NOE )=9.735 E(PLAN)=2.142 | ------------------------------------------------------------------------------- NBONDS: found 65774 intra-atom interactions NBONDS: found 65811 intra-atom interactions NBONDS: found 65803 intra-atom interactions NBONDS: found 65867 intra-atom interactions NBONDS: found 65905 intra-atom interactions NBONDS: found 65962 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.45 A apart NBONDS: found 65989 intra-atom interactions --------------- step= 30250 at 15.12500 ps -------------------------------- | E(kin)+E(total)=1068.189 E(kin)=596.075 temperature=295.380 | | Etotal =472.115 grad(E)=67.997 E(BOND)=228.448 E(ANGL)=380.576 | | E(DIHE)=0.000 E(IMPR)=102.179 E(VDW )=-242.471 E(ELEC)=-141.235 | | E(CDIH)=10.698 E(NOE )=122.427 E(PLAN)=11.493 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.46 A apart NBONDS: found 66064 intra-atom interactions NBONDS: found 66095 intra-atom interactions NBONDS: found 66120 intra-atom interactions NBONDS: found 66143 intra-atom interactions NBONDS: found 66223 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.45 A apart NBONDS: found 66214 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.40 A apart NBONDS: found 66232 intra-atom interactions %atoms "A -8 -CYT -H41 " and "A -11 -ADE -H62 " only 1.46 A apart %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.49 A apart NBONDS: found 66274 intra-atom interactions --------------- step= 30500 at 15.25000 ps -------------------------------- | E(kin)+E(total)=1077.353 E(kin)=601.520 temperature=298.079 | | Etotal =475.833 grad(E)=69.036 E(BOND)=238.026 E(ANGL)=384.150 | | E(DIHE)=0.000 E(IMPR)=113.465 E(VDW )=-244.635 E(ELEC)=-135.134 | | E(CDIH)=7.657 E(NOE )=94.794 E(PLAN)=17.512 | ------------------------------------------------------------------------------- NBONDS: found 66286 intra-atom interactions %atoms "A -8 -CYT -H41 " and "A -11 -ADE -H62 " only 1.49 A apart %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.40 A apart NBONDS: found 66349 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.38 A apart NBONDS: found 66418 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.44 A apart NBONDS: found 66516 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.49 A apart NBONDS: found 66526 intra-atom interactions NBONDS: found 66499 intra-atom interactions NBONDS: found 66475 intra-atom interactions --------------- step= 30750 at 15.37500 ps -------------------------------- | E(kin)+E(total)=1063.365 E(kin)=589.059 temperature=291.903 | | Etotal =474.306 grad(E)=70.016 E(BOND)=242.463 E(ANGL)=373.292 | | E(DIHE)=0.000 E(IMPR)=101.009 E(VDW )=-246.906 E(ELEC)=-137.823 | | E(CDIH)=14.814 E(NOE )=112.932 E(PLAN)=14.524 | ------------------------------------------------------------------------------- NBONDS: found 66521 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.40 A apart NBONDS: found 66601 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.29 A apart NBONDS: found 66699 intra-atom interactions %atoms "A -8 -CYT -H41 " and "A -11 -ADE -H62 " only 1.41 A apart %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.49 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H5' " only 1.48 A apart NBONDS: found 66928 intra-atom interactions NBONDS: found 67171 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.45 A apart NBONDS: found 67254 intra-atom interactions --------------- step= 31000 at 15.50000 ps -------------------------------- | E(kin)+E(total)=1058.024 E(kin)=606.536 temperature=300.564 | | Etotal =451.488 grad(E)=68.220 E(BOND)=226.954 E(ANGL)=382.360 | | E(DIHE)=0.000 E(IMPR)=98.294 E(VDW )=-237.457 E(ELEC)=-147.524 | | E(CDIH)=4.769 E(NOE )=106.619 E(PLAN)=17.474 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.33 A apart NBONDS: found 67356 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.39 A apart NBONDS: found 67412 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.35 A apart NBONDS: found 67434 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.33 A apart NBONDS: found 67486 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.37 A apart NBONDS: found 67434 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.48 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.48 A apart NBONDS: found 67481 intra-atom interactions --------------- step= 31250 at 15.62500 ps -------------------------------- | E(kin)+E(total)=1070.053 E(kin)=612.109 temperature=303.326 | | Etotal =457.944 grad(E)=68.028 E(BOND)=224.542 E(ANGL)=384.906 | | E(DIHE)=0.000 E(IMPR)=99.736 E(VDW )=-236.800 E(ELEC)=-147.221 | | E(CDIH)=12.406 E(NOE )=105.825 E(PLAN)=14.550 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.39 A apart NBONDS: found 67532 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.36 A apart NBONDS: found 67589 intra-atom interactions NBONDS: found 67616 intra-atom interactions NBONDS: found 67613 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.45 A apart NBONDS: found 67621 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.40 A apart NBONDS: found 67568 intra-atom interactions --------------- step= 31500 at 15.75000 ps -------------------------------- | E(kin)+E(total)=1063.027 E(kin)=596.216 temperature=295.450 | | Etotal =466.810 grad(E)=68.678 E(BOND)=232.798 E(ANGL)=384.140 | | E(DIHE)=0.000 E(IMPR)=104.153 E(VDW )=-232.215 E(ELEC)=-144.821 | | E(CDIH)=11.704 E(NOE )=97.966 E(PLAN)=13.085 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.41 A apart NBONDS: found 67702 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.46 A apart NBONDS: found 67738 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.35 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.49 A apart NBONDS: found 67671 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.34 A apart NBONDS: found 67754 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.41 A apart NBONDS: found 67677 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.42 A apart NBONDS: found 67617 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.39 A apart NBONDS: found 67628 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.36 A apart NBONDS: found 67546 intra-atom interactions --------------- step= 31750 at 15.87500 ps -------------------------------- | E(kin)+E(total)=1062.453 E(kin)=603.471 temperature=299.045 | | Etotal =458.982 grad(E)=68.965 E(BOND)=223.175 E(ANGL)=393.037 | | E(DIHE)=0.000 E(IMPR)=99.853 E(VDW )=-247.259 E(ELEC)=-150.806 | | E(CDIH)=11.278 E(NOE )=114.011 E(PLAN)=15.694 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.41 A apart NBONDS: found 67439 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.46 A apart NBONDS: found 67335 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.36 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H5' " only 1.47 A apart NBONDS: found 67289 intra-atom interactions %atoms "A -8 -CYT -H41 " and "A -11 -ADE -H62 " only 1.49 A apart %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.32 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H5' " only 1.40 A apart NBONDS: found 67241 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.44 A apart NBONDS: found 67205 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.45 A apart NBONDS: found 67138 intra-atom interactions --------------- step= 32000 at 16.00000 ps -------------------------------- | E(kin)+E(total)=1070.122 E(kin)=611.011 temperature=302.782 | | Etotal =459.111 grad(E)=68.380 E(BOND)=223.249 E(ANGL)=392.101 | | E(DIHE)=0.000 E(IMPR)=98.042 E(VDW )=-241.083 E(ELEC)=-146.782 | | E(CDIH)=11.479 E(NOE )=108.676 E(PLAN)=13.429 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.34 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H5' " only 1.37 A apart NBONDS: found 66996 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.40 A apart NBONDS: found 66899 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.38 A apart NBONDS: found 66861 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.40 A apart NBONDS: found 66790 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.44 A apart NBONDS: found 66809 intra-atom interactions NBONDS: found 66862 intra-atom interactions NBONDS: found 66937 intra-atom interactions --------------- step= 32250 at 16.12500 ps -------------------------------- | E(kin)+E(total)=1074.814 E(kin)=605.323 temperature=299.963 | | Etotal =469.490 grad(E)=69.553 E(BOND)=227.105 E(ANGL)=388.847 | | E(DIHE)=0.000 E(IMPR)=110.240 E(VDW )=-239.328 E(ELEC)=-146.169 | | E(CDIH)=12.284 E(NOE )=100.711 E(PLAN)=15.801 | ------------------------------------------------------------------------------- NBONDS: found 66994 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.39 A apart NBONDS: found 67009 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.44 A apart NBONDS: found 67041 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.49 A apart NBONDS: found 67104 intra-atom interactions %atoms "A -8 -CYT -H41 " and "A -11 -ADE -H62 " only 1.48 A apart %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.49 A apart NBONDS: found 67119 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.44 A apart NBONDS: found 67090 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.34 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.47 A apart NBONDS: found 67006 intra-atom interactions --------------- step= 32500 at 16.25000 ps -------------------------------- | E(kin)+E(total)=1053.015 E(kin)=596.456 temperature=295.569 | | Etotal =456.559 grad(E)=68.351 E(BOND)=213.935 E(ANGL)=392.328 | | E(DIHE)=0.000 E(IMPR)=94.862 E(VDW )=-229.622 E(ELEC)=-148.611 | | E(CDIH)=10.776 E(NOE )=106.994 E(PLAN)=15.898 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=1066.491 E(kin)=605.542 temperature=300.071 | | Etotal =460.949 grad(E)=68.899 E(BOND)=225.507 E(ANGL)=386.486 | | E(DIHE)=0.000 E(IMPR)=101.817 E(VDW )=-241.482 E(ELEC)=-143.756 | | E(CDIH)=10.735 E(NOE )=107.080 E(PLAN)=14.563 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=7.699 E(kin)=12.553 temperature=6.221 | | Etotal =14.354 grad(E)=1.426 E(BOND)=10.109 E(ANGL)=12.447 | | E(DIHE)=0.000 E(IMPR)=6.610 E(VDW )=5.681 E(ELEC)=5.299 | | E(CDIH)=3.533 E(NOE )=8.207 E(PLAN)=1.706 | ------------------------------------------------------------------------------- --------------- averages for last 32500 steps ----------------------------- | E(kin)+E(total)=1066.616 E(kin)=605.318 temperature=299.960 | | Etotal =461.298 grad(E)=66.981 E(BOND)=221.306 E(ANGL)=385.626 | | E(DIHE)=0.000 E(IMPR)=98.439 E(VDW )=-240.265 E(ELEC)=-139.270 | | E(CDIH)=11.215 E(NOE )=109.183 E(PLAN)=15.063 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 32500 steps ----------------------- | E(kin)+E(total)=15.392 E(kin)=13.449 temperature=6.665 | | Etotal =17.500 grad(E)=2.033 E(BOND)=11.185 E(ANGL)=13.715 | | E(DIHE)=0.000 E(IMPR)=7.568 E(VDW )=7.568 E(ELEC)=7.208 | | E(CDIH)=3.520 E(NOE )=9.645 E(PLAN)=2.117 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.41 A apart NBONDS: found 66991 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.44 A apart NBONDS: found 66929 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.45 A apart NBONDS: found 66889 intra-atom interactions %atoms "A -8 -CYT -H41 " and "A -11 -ADE -H62 " only 1.50 A apart %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.41 A apart NBONDS: found 66817 intra-atom interactions %atoms "A -8 -CYT -H41 " and "A -11 -ADE -H62 " only 1.49 A apart %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.44 A apart NBONDS: found 66801 intra-atom interactions %atoms "A -8 -CYT -H41 " and "A -11 -ADE -H62 " only 1.33 A apart %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.47 A apart NBONDS: found 66768 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.46 A apart NBONDS: found 66834 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.42 A apart NBONDS: found 66826 intra-atom interactions --------------- step= 32750 at 16.37500 ps -------------------------------- | E(kin)+E(total)=1047.329 E(kin)=617.005 temperature=305.752 | | Etotal =430.323 grad(E)=67.560 E(BOND)=201.660 E(ANGL)=400.945 | | E(DIHE)=0.000 E(IMPR)=95.313 E(VDW )=-240.920 E(ELEC)=-145.874 | | E(CDIH)=7.799 E(NOE )=97.760 E(PLAN)=13.639 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.43 A apart NBONDS: found 66891 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.44 A apart NBONDS: found 66926 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.49 A apart NBONDS: found 66900 intra-atom interactions NBONDS: found 66860 intra-atom interactions NBONDS: found 66901 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.46 A apart NBONDS: found 66925 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.44 A apart NBONDS: found 66963 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.42 A apart NBONDS: found 66969 intra-atom interactions --------------- step= 33000 at 16.50000 ps -------------------------------- | E(kin)+E(total)=1066.559 E(kin)=605.997 temperature=300.297 | | Etotal =460.562 grad(E)=70.134 E(BOND)=232.149 E(ANGL)=387.311 | | E(DIHE)=0.000 E(IMPR)=102.646 E(VDW )=-248.969 E(ELEC)=-142.063 | | E(CDIH)=16.365 E(NOE )=101.199 E(PLAN)=11.925 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.39 A apart NBONDS: found 67035 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.44 A apart NBONDS: found 67036 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.46 A apart NBONDS: found 67069 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.45 A apart NBONDS: found 67107 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.43 A apart NBONDS: found 67085 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.41 A apart NBONDS: found 67114 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.28 A apart NBONDS: found 67177 intra-atom interactions --------------- step= 33250 at 16.62500 ps -------------------------------- | E(kin)+E(total)=1050.491 E(kin)=604.454 temperature=299.533 | | Etotal =446.036 grad(E)=67.075 E(BOND)=222.885 E(ANGL)=373.368 | | E(DIHE)=0.000 E(IMPR)=108.824 E(VDW )=-236.580 E(ELEC)=-144.647 | | E(CDIH)=11.597 E(NOE )=95.416 E(PLAN)=15.174 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.36 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H5' " only 1.38 A apart NBONDS: found 67277 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.49 A apart NBONDS: found 67388 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.48 A apart NBONDS: found 67467 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.35 A apart %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -H5' " only 1.40 A apart NBONDS: found 67386 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.38 A apart NBONDS: found 67383 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.38 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.48 A apart NBONDS: found 67357 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.44 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.47 A apart NBONDS: found 67345 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.41 A apart NBONDS: found 67288 intra-atom interactions --------------- step= 33500 at 16.75000 ps -------------------------------- | E(kin)+E(total)=1062.797 E(kin)=589.264 temperature=292.005 | | Etotal =473.533 grad(E)=68.429 E(BOND)=234.059 E(ANGL)=374.779 | | E(DIHE)=0.000 E(IMPR)=113.889 E(VDW )=-237.211 E(ELEC)=-140.855 | | E(CDIH)=12.268 E(NOE )=101.182 E(PLAN)=15.421 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.30 A apart %atoms "A -12 -URI -O2 " and "A -14 -ADE -H61 " only 1.49 A apart NBONDS: found 67130 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.31 A apart NBONDS: found 67115 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.40 A apart NBONDS: found 67061 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.49 A apart NBONDS: found 67046 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.47 A apart %atoms "A -11 -ADE -O2' " and "A -12 -URI -H5' " only 1.45 A apart NBONDS: found 67096 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.40 A apart NBONDS: found 67089 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.40 A apart NBONDS: found 67071 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.42 A apart NBONDS: found 67122 intra-atom interactions --------------- step= 33750 at 16.87500 ps -------------------------------- | E(kin)+E(total)=1075.931 E(kin)=609.035 temperature=301.803 | | Etotal =466.895 grad(E)=66.563 E(BOND)=241.574 E(ANGL)=378.834 | | E(DIHE)=0.000 E(IMPR)=99.071 E(VDW )=-240.685 E(ELEC)=-148.938 | | E(CDIH)=14.829 E(NOE )=104.743 E(PLAN)=17.468 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.43 A apart %atoms "A -13 -ADE -HO2'" and "A -14 -ADE -H5' " only 1.50 A apart NBONDS: found 67153 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.39 A apart NBONDS: found 67197 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.34 A apart NBONDS: found 67144 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.33 A apart NBONDS: found 67135 intra-atom interactions NBONDS: found 67093 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.48 A apart NBONDS: found 67133 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.42 A apart NBONDS: found 67115 intra-atom interactions --------------- step= 34000 at 17.00000 ps -------------------------------- | E(kin)+E(total)=1072.423 E(kin)=609.723 temperature=302.144 | | Etotal =462.700 grad(E)=67.394 E(BOND)=246.250 E(ANGL)=381.267 | | E(DIHE)=0.000 E(IMPR)=89.158 E(VDW )=-245.376 E(ELEC)=-140.952 | | E(CDIH)=10.412 E(NOE )=107.971 E(PLAN)=13.970 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.33 A apart NBONDS: found 67131 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.44 A apart NBONDS: found 67183 intra-atom interactions NBONDS: found 67242 intra-atom interactions NBONDS: found 67307 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.42 A apart NBONDS: found 67357 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.44 A apart NBONDS: found 67336 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.46 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H5' " only 1.47 A apart %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -H5' " only 1.49 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.49 A apart NBONDS: found 67311 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.45 A apart NBONDS: found 67258 intra-atom interactions --------------- step= 34250 at 17.12500 ps -------------------------------- | E(kin)+E(total)=1069.809 E(kin)=613.350 temperature=303.941 | | Etotal =456.460 grad(E)=68.603 E(BOND)=232.401 E(ANGL)=382.763 | | E(DIHE)=0.000 E(IMPR)=92.753 E(VDW )=-230.870 E(ELEC)=-137.914 | | E(CDIH)=8.082 E(NOE )=95.112 E(PLAN)=14.132 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.24 A apart NBONDS: found 67185 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.39 A apart NBONDS: found 67141 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.49 A apart NBONDS: found 67098 intra-atom interactions NBONDS: found 67085 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.37 A apart NBONDS: found 67074 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.35 A apart NBONDS: found 67083 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.37 A apart NBONDS: found 67116 intra-atom interactions --------------- step= 34500 at 17.25000 ps -------------------------------- | E(kin)+E(total)=1062.595 E(kin)=617.516 temperature=306.005 | | Etotal =445.079 grad(E)=67.727 E(BOND)=235.686 E(ANGL)=368.040 | | E(DIHE)=0.000 E(IMPR)=96.617 E(VDW )=-232.344 E(ELEC)=-148.677 | | E(CDIH)=13.056 E(NOE )=96.590 E(PLAN)=16.110 | ------------------------------------------------------------------------------- %atoms "A -8 -CYT -H41 " and "A -11 -ADE -H62 " only 1.45 A apart %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.34 A apart NBONDS: found 67086 intra-atom interactions %atoms "A -8 -CYT -H41 " and "A -11 -ADE -H62 " only 1.49 A apart %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.35 A apart NBONDS: found 67111 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.40 A apart NBONDS: found 67126 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.42 A apart NBONDS: found 67083 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.46 A apart NBONDS: found 67057 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.43 A apart NBONDS: found 67070 intra-atom interactions --------------- step= 34750 at 17.37500 ps -------------------------------- | E(kin)+E(total)=1070.830 E(kin)=610.235 temperature=302.397 | | Etotal =460.595 grad(E)=66.557 E(BOND)=228.142 E(ANGL)=386.924 | | E(DIHE)=0.000 E(IMPR)=100.674 E(VDW )=-242.909 E(ELEC)=-148.389 | | E(CDIH)=11.215 E(NOE )=109.824 E(PLAN)=15.114 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.38 A apart NBONDS: found 67073 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.33 A apart NBONDS: found 67088 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.38 A apart NBONDS: found 67131 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.44 A apart %atoms "A -13 -ADE -HO2'" and "A -14 -ADE -H5' " only 1.45 A apart NBONDS: found 67096 intra-atom interactions %atoms "A -8 -CYT -H41 " and "A -11 -ADE -H62 " only 1.47 A apart %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.42 A apart NBONDS: found 67069 intra-atom interactions %atoms "A -8 -CYT -H41 " and "A -11 -ADE -H62 " only 1.48 A apart %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.43 A apart NBONDS: found 67058 intra-atom interactions %atoms "A -8 -CYT -H41 " and "A -11 -ADE -H62 " only 1.48 A apart %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.41 A apart NBONDS: found 67040 intra-atom interactions %atoms "A -8 -CYT -H41 " and "A -11 -ADE -H62 " only 1.45 A apart %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.37 A apart NBONDS: found 66976 intra-atom interactions --------------- step= 35000 at 17.50000 ps -------------------------------- | E(kin)+E(total)=1059.565 E(kin)=593.664 temperature=294.185 | | Etotal =465.901 grad(E)=67.719 E(BOND)=236.602 E(ANGL)=385.722 | | E(DIHE)=0.000 E(IMPR)=99.370 E(VDW )=-243.821 E(ELEC)=-148.417 | | E(CDIH)=8.872 E(NOE )=109.630 E(PLAN)=17.942 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=1064.996 E(kin)=605.460 temperature=300.031 | | Etotal =459.536 grad(E)=68.134 E(BOND)=223.911 E(ANGL)=387.317 | | E(DIHE)=0.000 E(IMPR)=101.188 E(VDW )=-241.346 E(ELEC)=-144.144 | | E(CDIH)=10.827 E(NOE )=106.977 E(PLAN)=14.805 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=8.601 E(kin)=12.780 temperature=6.333 | | Etotal =14.942 grad(E)=1.451 E(BOND)=10.427 E(ANGL)=11.330 | | E(DIHE)=0.000 E(IMPR)=6.638 E(VDW )=6.325 E(ELEC)=3.971 | | E(CDIH)=4.010 E(NOE )=8.683 E(PLAN)=1.915 | ------------------------------------------------------------------------------- --------------- averages for last 35000 steps ----------------------------- | E(kin)+E(total)=1066.500 E(kin)=605.328 temperature=299.965 | | Etotal =461.172 grad(E)=67.064 E(BOND)=221.492 E(ANGL)=385.747 | | E(DIHE)=0.000 E(IMPR)=98.636 E(VDW )=-240.342 E(ELEC)=-139.618 | | E(CDIH)=11.188 E(NOE )=109.025 E(PLAN)=15.044 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 35000 steps ----------------------- | E(kin)+E(total)=15.015 E(kin)=13.403 temperature=6.642 | | Etotal =17.335 grad(E)=2.019 E(BOND)=11.153 E(ANGL)=13.566 | | E(DIHE)=0.000 E(IMPR)=7.539 E(VDW )=7.491 E(ELEC)=7.138 | | E(CDIH)=3.559 E(NOE )=9.596 E(PLAN)=2.104 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.46 A apart NBONDS: found 66872 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.44 A apart NBONDS: found 66916 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.39 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.47 A apart NBONDS: found 66914 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.34 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.47 A apart NBONDS: found 66938 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.40 A apart %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -H5' " only 1.47 A apart NBONDS: found 67008 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.42 A apart NBONDS: found 67013 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.48 A apart %atoms "A -13 -ADE -HO2'" and "A -14 -ADE -H5' " only 1.50 A apart NBONDS: found 67045 intra-atom interactions --------------- step= 35250 at 17.62500 ps -------------------------------- | E(kin)+E(total)=1074.280 E(kin)=595.987 temperature=295.337 | | Etotal =478.292 grad(E)=69.766 E(BOND)=222.574 E(ANGL)=390.543 | | E(DIHE)=0.000 E(IMPR)=111.734 E(VDW )=-230.815 E(ELEC)=-141.885 | | E(CDIH)=6.471 E(NOE )=107.600 E(PLAN)=12.069 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.33 A apart NBONDS: found 67094 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.34 A apart NBONDS: found 67099 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.37 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.49 A apart NBONDS: found 67081 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.46 A apart NBONDS: found 67104 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.50 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.50 A apart NBONDS: found 67073 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.37 A apart NBONDS: found 67134 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.45 A apart NBONDS: found 67177 intra-atom interactions --------------- step= 35500 at 17.75000 ps -------------------------------- | E(kin)+E(total)=1065.229 E(kin)=611.285 temperature=302.918 | | Etotal =453.943 grad(E)=69.303 E(BOND)=230.341 E(ANGL)=379.898 | | E(DIHE)=0.000 E(IMPR)=108.205 E(VDW )=-242.813 E(ELEC)=-148.359 | | E(CDIH)=11.361 E(NOE )=104.033 E(PLAN)=11.278 | ------------------------------------------------------------------------------- %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H5' " only 1.48 A apart NBONDS: found 67116 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.45 A apart NBONDS: found 67184 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.47 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H5' " only 1.46 A apart NBONDS: found 67188 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.46 A apart NBONDS: found 67208 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.39 A apart NBONDS: found 67230 intra-atom interactions %atoms "A -8 -CYT -H41 " and "A -11 -ADE -H62 " only 1.45 A apart %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.37 A apart NBONDS: found 67249 intra-atom interactions --------------- step= 35750 at 17.87500 ps -------------------------------- | E(kin)+E(total)=1078.986 E(kin)=608.587 temperature=301.580 | | Etotal =470.399 grad(E)=69.373 E(BOND)=232.054 E(ANGL)=389.282 | | E(DIHE)=0.000 E(IMPR)=95.443 E(VDW )=-233.679 E(ELEC)=-147.077 | | E(CDIH)=5.631 E(NOE )=114.095 E(PLAN)=14.651 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.48 A apart %atoms "A -9 -URI -HO2'" and "A -10 -CYT -H2' " only 1.46 A apart NBONDS: found 67234 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -H2' " only 1.46 A apart NBONDS: found 67263 intra-atom interactions NBONDS: found 67233 intra-atom interactions %atoms "A -8 -CYT -H41 " and "A -11 -ADE -H62 " only 1.48 A apart %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.40 A apart %atoms "A -9 -URI -HO2'" and "A -10 -CYT -H2' " only 1.43 A apart NBONDS: found 67242 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.42 A apart NBONDS: found 67112 intra-atom interactions %atoms "A -8 -CYT -H41 " and "A -11 -ADE -H62 " only 1.34 A apart %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.40 A apart NBONDS: found 67112 intra-atom interactions %atoms "A -8 -CYT -H41 " and "A -11 -ADE -H62 " only 1.43 A apart %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.35 A apart NBONDS: found 67128 intra-atom interactions --------------- step= 36000 at 18.00000 ps -------------------------------- | E(kin)+E(total)=1055.433 E(kin)=615.991 temperature=305.249 | | Etotal =439.442 grad(E)=68.389 E(BOND)=205.624 E(ANGL)=382.584 | | E(DIHE)=0.000 E(IMPR)=95.831 E(VDW )=-232.958 E(ELEC)=-143.068 | | E(CDIH)=11.569 E(NOE )=104.812 E(PLAN)=15.048 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.43 A apart NBONDS: found 67186 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.49 A apart NBONDS: found 67168 intra-atom interactions NBONDS: found 67231 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.44 A apart NBONDS: found 67251 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.36 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H5' " only 1.46 A apart NBONDS: found 67292 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.32 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H5' " only 1.47 A apart NBONDS: found 67272 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.36 A apart NBONDS: found 67283 intra-atom interactions --------------- step= 36250 at 18.12500 ps -------------------------------- | E(kin)+E(total)=1067.862 E(kin)=610.183 temperature=302.371 | | Etotal =457.680 grad(E)=66.370 E(BOND)=216.895 E(ANGL)=403.569 | | E(DIHE)=0.000 E(IMPR)=94.962 E(VDW )=-247.841 E(ELEC)=-147.274 | | E(CDIH)=12.759 E(NOE )=111.546 E(PLAN)=13.064 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.40 A apart NBONDS: found 67269 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.45 A apart NBONDS: found 67280 intra-atom interactions %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H5' " only 1.44 A apart NBONDS: found 67357 intra-atom interactions %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H5' " only 1.45 A apart NBONDS: found 67392 intra-atom interactions %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H5' " only 1.44 A apart NBONDS: found 67467 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.49 A apart NBONDS: found 67540 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.44 A apart NBONDS: found 67597 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.37 A apart NBONDS: found 67579 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.43 A apart NBONDS: found 67611 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.41 A apart NBONDS: found 67675 intra-atom interactions --------------- step= 36500 at 18.25000 ps -------------------------------- | E(kin)+E(total)=1055.763 E(kin)=584.132 temperature=289.462 | | Etotal =471.632 grad(E)=68.938 E(BOND)=244.655 E(ANGL)=378.088 | | E(DIHE)=0.000 E(IMPR)=97.014 E(VDW )=-240.475 E(ELEC)=-147.445 | | E(CDIH)=12.700 E(NOE )=112.304 E(PLAN)=14.789 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.42 A apart NBONDS: found 67656 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.39 A apart NBONDS: found 67615 intra-atom interactions NBONDS: found 67531 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.47 A apart NBONDS: found 67534 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.49 A apart NBONDS: found 67492 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.43 A apart NBONDS: found 67443 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.40 A apart NBONDS: found 67321 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.44 A apart NBONDS: found 67335 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.48 A apart NBONDS: found 67295 intra-atom interactions --------------- step= 36750 at 18.37500 ps -------------------------------- | E(kin)+E(total)=1084.980 E(kin)=612.832 temperature=303.684 | | Etotal =472.147 grad(E)=66.939 E(BOND)=221.009 E(ANGL)=388.360 | | E(DIHE)=0.000 E(IMPR)=104.983 E(VDW )=-247.534 E(ELEC)=-143.237 | | E(CDIH)=17.407 E(NOE )=115.474 E(PLAN)=15.685 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.40 A apart NBONDS: found 67219 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.31 A apart NBONDS: found 67193 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.46 A apart NBONDS: found 67112 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.50 A apart NBONDS: found 67160 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.42 A apart %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.44 A apart NBONDS: found 67090 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.34 A apart NBONDS: found 67077 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.35 A apart NBONDS: found 67126 intra-atom interactions --------------- step= 37000 at 18.50000 ps -------------------------------- | E(kin)+E(total)=1077.959 E(kin)=595.975 temperature=295.331 | | Etotal =481.985 grad(E)=68.139 E(BOND)=243.118 E(ANGL)=398.660 | | E(DIHE)=0.000 E(IMPR)=91.142 E(VDW )=-238.764 E(ELEC)=-145.260 | | E(CDIH)=11.146 E(NOE )=107.204 E(PLAN)=14.739 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.36 A apart NBONDS: found 67159 intra-atom interactions %atoms "A -8 -CYT -H41 " and "A -11 -ADE -H62 " only 1.50 A apart %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.42 A apart NBONDS: found 67143 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.40 A apart NBONDS: found 67141 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.48 A apart NBONDS: found 67132 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.47 A apart NBONDS: found 67074 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.37 A apart NBONDS: found 67004 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.32 A apart NBONDS: found 66945 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.26 A apart NBONDS: found 66878 intra-atom interactions --------------- step= 37250 at 18.62500 ps -------------------------------- | E(kin)+E(total)=1057.871 E(kin)=594.695 temperature=294.696 | | Etotal =463.176 grad(E)=66.678 E(BOND)=236.818 E(ANGL)=383.569 | | E(DIHE)=0.000 E(IMPR)=100.225 E(VDW )=-244.238 E(ELEC)=-144.625 | | E(CDIH)=11.666 E(NOE )=105.921 E(PLAN)=13.841 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.32 A apart NBONDS: found 66883 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.44 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H5' " only 1.44 A apart NBONDS: found 66832 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.41 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H5' " only 1.41 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.49 A apart NBONDS: found 66783 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.45 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H5' " only 1.45 A apart NBONDS: found 66760 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.41 A apart %atoms "A -9 -URI -HO2'" and "A -10 -CYT -H2' " only 1.44 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H5' " only 1.44 A apart NBONDS: found 66747 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.33 A apart %atoms "A -9 -URI -HO2'" and "A -10 -CYT -H2' " only 1.44 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.48 A apart NBONDS: found 66712 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.34 A apart %atoms "A -9 -URI -HO2'" and "A -10 -CYT -H2' " only 1.45 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H5' " only 1.46 A apart NBONDS: found 66699 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.37 A apart NBONDS: found 66678 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.30 A apart NBONDS: found 66587 intra-atom interactions --------------- step= 37500 at 18.75000 ps -------------------------------- | E(kin)+E(total)=1062.513 E(kin)=593.130 temperature=293.921 | | Etotal =469.384 grad(E)=69.973 E(BOND)=222.808 E(ANGL)=392.283 | | E(DIHE)=0.000 E(IMPR)=104.039 E(VDW )=-238.923 E(ELEC)=-139.190 | | E(CDIH)=8.986 E(NOE )=107.727 E(PLAN)=11.653 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=1065.269 E(kin)=605.467 temperature=300.034 | | Etotal =459.802 grad(E)=68.040 E(BOND)=228.870 E(ANGL)=385.876 | | E(DIHE)=0.000 E(IMPR)=99.326 E(VDW )=-240.840 E(ELEC)=-145.399 | | E(CDIH)=11.091 E(NOE )=106.999 E(PLAN)=13.878 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=9.715 E(kin)=12.325 temperature=6.107 | | Etotal =15.239 grad(E)=1.334 E(BOND)=10.202 E(ANGL)=12.679 | | E(DIHE)=0.000 E(IMPR)=6.887 E(VDW )=6.605 E(ELEC)=3.438 | | E(CDIH)=3.166 E(NOE )=8.136 E(PLAN)=1.756 | ------------------------------------------------------------------------------- --------------- averages for last 37500 steps ----------------------------- | E(kin)+E(total)=1066.418 E(kin)=605.337 temperature=299.970 | | Etotal =461.081 grad(E)=67.129 E(BOND)=221.984 E(ANGL)=385.756 | | E(DIHE)=0.000 E(IMPR)=98.682 E(VDW )=-240.376 E(ELEC)=-140.003 | | E(CDIH)=11.181 E(NOE )=108.890 E(PLAN)=14.967 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 37500 steps ----------------------- | E(kin)+E(total)=14.725 E(kin)=13.333 temperature=6.607 | | Etotal =17.207 grad(E)=1.996 E(BOND)=11.243 E(ANGL)=13.508 | | E(DIHE)=0.000 E(IMPR)=7.499 E(VDW )=7.437 E(ELEC)=7.101 | | E(CDIH)=3.534 E(NOE )=9.519 E(PLAN)=2.103 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.41 A apart NBONDS: found 66500 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.44 A apart %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -H5' " only 1.49 A apart NBONDS: found 66469 intra-atom interactions NBONDS: found 66456 intra-atom interactions %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.48 A apart NBONDS: found 66482 intra-atom interactions %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.48 A apart NBONDS: found 66541 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.49 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H5' " only 1.50 A apart NBONDS: found 66598 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.44 A apart NBONDS: found 66580 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.41 A apart NBONDS: found 66575 intra-atom interactions --------------- step= 37750 at 18.87500 ps -------------------------------- | E(kin)+E(total)=1063.857 E(kin)=591.883 temperature=293.303 | | Etotal =471.974 grad(E)=68.320 E(BOND)=222.975 E(ANGL)=399.887 | | E(DIHE)=0.000 E(IMPR)=107.503 E(VDW )=-238.413 E(ELEC)=-145.124 | | E(CDIH)=8.586 E(NOE )=102.215 E(PLAN)=14.345 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.42 A apart NBONDS: found 66577 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.44 A apart NBONDS: found 66601 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.42 A apart NBONDS: found 66648 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.48 A apart NBONDS: found 66631 intra-atom interactions NBONDS: found 66609 intra-atom interactions %atoms "A -8 -CYT -H41 " and "A -11 -ADE -H62 " only 1.48 A apart NBONDS: found 66631 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.46 A apart NBONDS: found 66657 intra-atom interactions %atoms "A -8 -CYT -H41 " and "A -11 -ADE -H62 " only 1.43 A apart %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.35 A apart NBONDS: found 66693 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.42 A apart NBONDS: found 66724 intra-atom interactions --------------- step= 38000 at 19.00000 ps -------------------------------- | E(kin)+E(total)=1075.459 E(kin)=619.941 temperature=307.207 | | Etotal =455.518 grad(E)=67.218 E(BOND)=229.308 E(ANGL)=371.656 | | E(DIHE)=0.000 E(IMPR)=104.044 E(VDW )=-247.267 E(ELEC)=-138.103 | | E(CDIH)=15.486 E(NOE )=104.142 E(PLAN)=16.252 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.42 A apart NBONDS: found 66710 intra-atom interactions NBONDS: found 66722 intra-atom interactions NBONDS: found 66741 intra-atom interactions NBONDS: found 66825 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.47 A apart NBONDS: found 66873 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.47 A apart NBONDS: found 66910 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.47 A apart NBONDS: found 66978 intra-atom interactions NBONDS: found 67074 intra-atom interactions --------------- step= 38250 at 19.12500 ps -------------------------------- | E(kin)+E(total)=1058.969 E(kin)=597.152 temperature=295.914 | | Etotal =461.818 grad(E)=67.074 E(BOND)=230.315 E(ANGL)=392.527 | | E(DIHE)=0.000 E(IMPR)=96.112 E(VDW )=-244.599 E(ELEC)=-151.222 | | E(CDIH)=14.474 E(NOE )=110.159 E(PLAN)=14.053 | ------------------------------------------------------------------------------- %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -H5' " only 1.50 A apart NBONDS: found 67094 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -H5' " only 1.50 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.50 A apart NBONDS: found 67089 intra-atom interactions %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.49 A apart NBONDS: found 67150 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.50 A apart NBONDS: found 67177 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.41 A apart NBONDS: found 67167 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.49 A apart NBONDS: found 67228 intra-atom interactions %atoms "A -8 -CYT -H41 " and "A -11 -ADE -H62 " only 1.49 A apart NBONDS: found 67298 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -H2' " only 1.43 A apart NBONDS: found 67377 intra-atom interactions --------------- step= 38500 at 19.25000 ps -------------------------------- | E(kin)+E(total)=1080.061 E(kin)=599.167 temperature=296.912 | | Etotal =480.895 grad(E)=68.838 E(BOND)=237.978 E(ANGL)=391.344 | | E(DIHE)=0.000 E(IMPR)=99.911 E(VDW )=-243.877 E(ELEC)=-144.008 | | E(CDIH)=9.493 E(NOE )=115.763 E(PLAN)=14.290 | ------------------------------------------------------------------------------- NBONDS: found 67362 intra-atom interactions %atoms "A -8 -CYT -H41 " and "A -11 -ADE -H62 " only 1.48 A apart NBONDS: found 67355 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.42 A apart NBONDS: found 67316 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.37 A apart NBONDS: found 67392 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.46 A apart NBONDS: found 67483 intra-atom interactions --------------- step= 38750 at 19.37500 ps -------------------------------- | E(kin)+E(total)=1051.313 E(kin)=589.652 temperature=292.197 | | Etotal =461.662 grad(E)=70.510 E(BOND)=225.411 E(ANGL)=394.649 | | E(DIHE)=0.000 E(IMPR)=108.129 E(VDW )=-245.516 E(ELEC)=-157.411 | | E(CDIH)=12.000 E(NOE )=112.366 E(PLAN)=12.033 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.44 A apart NBONDS: found 67517 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.46 A apart NBONDS: found 67473 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.43 A apart NBONDS: found 67501 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.38 A apart NBONDS: found 67524 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.40 A apart NBONDS: found 67614 intra-atom interactions --------------- step= 39000 at 19.50000 ps -------------------------------- | E(kin)+E(total)=1060.817 E(kin)=604.869 temperature=299.738 | | Etotal =455.948 grad(E)=68.001 E(BOND)=229.487 E(ANGL)=383.345 | | E(DIHE)=0.000 E(IMPR)=106.041 E(VDW )=-238.318 E(ELEC)=-147.224 | | E(CDIH)=15.376 E(NOE )=92.193 E(PLAN)=15.049 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.46 A apart NBONDS: found 67668 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.37 A apart NBONDS: found 67645 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.42 A apart NBONDS: found 67707 intra-atom interactions NBONDS: found 67722 intra-atom interactions NBONDS: found 67729 intra-atom interactions NBONDS: found 67675 intra-atom interactions --------------- step= 39250 at 19.62500 ps -------------------------------- | E(kin)+E(total)=1068.617 E(kin)=586.889 temperature=290.828 | | Etotal =481.728 grad(E)=67.083 E(BOND)=227.838 E(ANGL)=396.838 | | E(DIHE)=0.000 E(IMPR)=106.729 E(VDW )=-235.469 E(ELEC)=-149.975 | | E(CDIH)=11.482 E(NOE )=109.641 E(PLAN)=14.644 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.48 A apart NBONDS: found 67667 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.40 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.45 A apart NBONDS: found 67602 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.41 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.48 A apart NBONDS: found 67630 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.47 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.44 A apart NBONDS: found 67613 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.47 A apart NBONDS: found 67615 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.47 A apart NBONDS: found 67533 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.38 A apart NBONDS: found 67581 intra-atom interactions --------------- step= 39500 at 19.75000 ps -------------------------------- | E(kin)+E(total)=1081.642 E(kin)=614.903 temperature=304.710 | | Etotal =466.739 grad(E)=67.746 E(BOND)=239.959 E(ANGL)=384.304 | | E(DIHE)=0.000 E(IMPR)=99.684 E(VDW )=-239.268 E(ELEC)=-139.306 | | E(CDIH)=13.205 E(NOE )=93.376 E(PLAN)=14.785 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.37 A apart NBONDS: found 67554 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.43 A apart NBONDS: found 67459 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.43 A apart NBONDS: found 67411 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.44 A apart NBONDS: found 67295 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.44 A apart NBONDS: found 67175 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.46 A apart NBONDS: found 67108 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.39 A apart NBONDS: found 67092 intra-atom interactions --------------- step= 39750 at 19.87500 ps -------------------------------- | E(kin)+E(total)=1058.386 E(kin)=642.480 temperature=318.376 | | Etotal =415.906 grad(E)=64.026 E(BOND)=215.975 E(ANGL)=359.182 | | E(DIHE)=0.000 E(IMPR)=95.485 E(VDW )=-236.041 E(ELEC)=-140.671 | | E(CDIH)=6.760 E(NOE )=99.492 E(PLAN)=15.724 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.36 A apart NBONDS: found 67042 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.43 A apart NBONDS: found 66965 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.47 A apart NBONDS: found 66929 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.42 A apart NBONDS: found 66878 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.46 A apart NBONDS: found 66852 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.40 A apart NBONDS: found 66801 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.40 A apart NBONDS: found 66769 intra-atom interactions --------------- step= 40000 at 20.00000 ps -------------------------------- | E(kin)+E(total)=1065.186 E(kin)=605.462 temperature=300.032 | | Etotal =459.724 grad(E)=68.482 E(BOND)=227.553 E(ANGL)=387.876 | | E(DIHE)=0.000 E(IMPR)=86.835 E(VDW )=-240.015 E(ELEC)=-143.399 | | E(CDIH)=11.971 E(NOE )=114.876 E(PLAN)=14.028 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=1068.896 E(kin)=605.496 temperature=300.049 | | Etotal =463.400 grad(E)=68.394 E(BOND)=230.827 E(ANGL)=387.871 | | E(DIHE)=0.000 E(IMPR)=98.751 E(VDW )=-241.942 E(ELEC)=-144.535 | | E(CDIH)=10.898 E(NOE )=107.036 E(PLAN)=14.495 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=8.517 E(kin)=13.081 temperature=6.482 | | Etotal =15.202 grad(E)=1.435 E(BOND)=10.287 E(ANGL)=12.341 | | E(DIHE)=0.000 E(IMPR)=6.481 E(VDW )=5.385 E(ELEC)=5.101 | | E(CDIH)=3.308 E(NOE )=9.282 E(PLAN)=1.395 | ------------------------------------------------------------------------------- --------------- averages for last 40000 steps ----------------------------- | E(kin)+E(total)=1066.573 E(kin)=605.347 temperature=299.975 | | Etotal =461.226 grad(E)=67.208 E(BOND)=222.537 E(ANGL)=385.888 | | E(DIHE)=0.000 E(IMPR)=98.686 E(VDW )=-240.473 E(ELEC)=-140.287 | | E(CDIH)=11.164 E(NOE )=108.774 E(PLAN)=14.937 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 40000 steps ----------------------- | E(kin)+E(total)=14.428 E(kin)=13.318 temperature=6.600 | | Etotal =17.098 grad(E)=1.989 E(BOND)=11.389 E(ANGL)=13.448 | | E(DIHE)=0.000 E(IMPR)=7.440 E(VDW )=7.335 E(ELEC)=7.078 | | E(CDIH)=3.521 E(NOE )=9.515 E(PLAN)=2.069 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.07679 -0.01644 0.05872 velocity [A/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:18-Aug-96 03:14:32 created by user: READC: reading file= 1 ISTART= 200 READC: 677 atoms were "free" READC: NUNIt= 1 READC: BEGIn= 20000 SKIP= 200 STOP= 40000 READC: TIMEstep= 0.00050000 ps header= CORD READC: complete. 101 coordinate sets were passed to calling routine AVECOR: average set and RMS have been copied to main set. X-PLOR>close refine.tra end ! disposition=delete doesn't work X-PLOR> X-PLOR>! Final minimization. X-PLOR> X-PLOR>minimize powell nstep=200 nprint=25 end POWELL: number of degrees of freedom= 2031 %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.39 A apart NBONDS: found 67174 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.39 A apart NBONDS: found 67168 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.39 A apart NBONDS: found 67168 intra-atom interactions --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-102.385 grad(E)=11.003 E(BOND)=30.299 E(ANGL)=151.725 | | E(DIHE)=0.000 E(IMPR)=21.788 E(VDW )=-248.160 E(ELEC)=-149.374 | | E(CDIH)=7.245 E(NOE )=71.114 E(PLAN)=12.977 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =-147.302 grad(E)=3.460 E(BOND)=14.741 E(ANGL)=126.011 | | E(DIHE)=0.000 E(IMPR)=21.224 E(VDW )=-250.868 E(ELEC)=-149.664 | | E(CDIH)=7.880 E(NOE )=70.933 E(PLAN)=12.440 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0000 ----------------------- | Etotal =-152.785 grad(E)=2.000 E(BOND)=13.899 E(ANGL)=124.082 | | E(DIHE)=0.000 E(IMPR)=21.038 E(VDW )=-252.765 E(ELEC)=-150.430 | | E(CDIH)=8.165 E(NOE )=71.266 E(PLAN)=11.960 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0001 ----------------------- | Etotal =-155.289 grad(E)=0.897 E(BOND)=14.197 E(ANGL)=123.271 | | E(DIHE)=0.000 E(IMPR)=21.079 E(VDW )=-253.766 E(ELEC)=-151.615 | | E(CDIH)=8.564 E(NOE )=71.636 E(PLAN)=11.344 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0000 ----------------------- | Etotal =-156.561 grad(E)=1.292 E(BOND)=14.437 E(ANGL)=122.575 | | E(DIHE)=0.000 E(IMPR)=21.516 E(VDW )=-253.979 E(ELEC)=-153.068 | | E(CDIH)=8.703 E(NOE )=72.232 E(PLAN)=11.024 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0001 ----------------------- | Etotal =-157.609 grad(E)=1.001 E(BOND)=14.352 E(ANGL)=121.573 | | E(DIHE)=0.000 E(IMPR)=21.669 E(VDW )=-253.951 E(ELEC)=-154.403 | | E(CDIH)=8.581 E(NOE )=73.691 E(PLAN)=10.878 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0000 ----------------------- | Etotal =-158.617 grad(E)=1.277 E(BOND)=14.311 E(ANGL)=121.314 | | E(DIHE)=0.000 E(IMPR)=21.884 E(VDW )=-254.269 E(ELEC)=-155.178 | | E(CDIH)=8.456 E(NOE )=73.917 E(PLAN)=10.948 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0001 ----------------------- | Etotal =-159.770 grad(E)=0.728 E(BOND)=14.152 E(ANGL)=120.576 | | E(DIHE)=0.000 E(IMPR)=21.574 E(VDW )=-253.816 E(ELEC)=-155.755 | | E(CDIH)=8.240 E(NOE )=74.034 E(PLAN)=11.225 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR>! Analyze and write out the final structure. X-PLOR> X-PLOR>print threshold=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 0 RMS deviation= 0.003 X-PLOR>evaluate ($rms_bond=$result) EVALUATE: symbol $RMS_BOND set to 0.297615E-02 (real) X-PLOR>evaluate ($v_bond=$violations) EVALUATE: symbol $V_BOND set to 0.000000E+00 (real) X-PLOR>print threshold=5 angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. (A 7 C2' |A 7 C3' |A 7 O3' ) 116.185 111.000 5.185 3.143 383.726 Number of violations greater 5.000: 1 RMS deviation= 0.781 X-PLOR>evaluate ($rms_angl=$result) EVALUATE: symbol $RMS_ANGL set to 0.781102 (real) X-PLOR>evaluate ($v_angl=$violations) EVALUATE: symbol $V_ANGL set to 1.00000 (real) X-PLOR>print threshold=15 dihedrals CODDIH: dihedral type-based parameters retrieved (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 15.000: 0 X-PLOR>evaluate ($rms_dihe=$result) EVALUATE: symbol $RMS_DIHE set to 0.000000E+00 (real) X-PLOR>evaluate ($v_dihe=$violations) EVALUATE: symbol $V_DIHE set to 0.000000E+00 (real) X-PLOR>print threshold=5 impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 0 RMS deviation= 0.519 X-PLOR>evaluate ($rms_impr=$result) EVALUATE: symbol $RMS_IMPR set to 0.519056 (real) X-PLOR>evaluate ($v_impr=$violations) EVALUATE: symbol $V_IMPR set to 0.000000E+00 (real) X-PLOR>print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 100.000 AVERage=center POTEntial=square-well SQCOnstant= 1.000 SQEXponent= 2 SQOFfset= 0.000 ======================================== set-i-atoms A 7 GUA H8 set-j-atoms A 8 CYT H6 R= 5.257 NOE= 4.00 (- 1.00/+ 1.00) Delta= -0.257 E(NOE)= 6.584 ======================================== set-i-atoms A 9 URI H1' set-j-atoms A 11 ADE H8 R= 4.272 NOE= 3.00 (- 1.00/+ 1.00) Delta= -0.272 E(NOE)= 7.404 ======================================== set-i-atoms A 11 ADE H8 set-j-atoms A 12 URI H6 R= 5.280 NOE= 4.00 (- 1.00/+ 1.00) Delta= -0.280 E(NOE)= 7.859 ======================================== set-i-atoms A 12 URI H2' set-j-atoms A 13 ADE H1' R= 5.307 NOE= 4.00 (- 1.00/+ 1.00) Delta= -0.307 E(NOE)= 9.442 ======================================== set-i-atoms A 12 URI H6 set-j-atoms A 13 ADE H8 R= 5.367 NOE= 4.00 (- 1.00/+ 1.00) Delta= -0.367 E(NOE)= 13.490 NOEPRI: RMS diff. = 0.028, #(violat.> 0.2)= 5 of 928 NOEs NOEPRI: RMS diff. class NIL = 0.028, #(viol.> 0.2)= 5 of 928 NOEs X-PLOR>evaluate ($rms_noe=$result) EVALUATE: symbol $RMS_NOE set to 0.282451E-01 (real) X-PLOR>evaluate ($v_noe=$violations) EVALUATE: symbol $V_NOE set to 5.00000 (real) X-PLOR>print threshold=5 cdih Total number of dihedral angle restraints= 203 overall scale = 800.0000 Number of dihedral angle restraints= 203 Number of violations greater than 5.000: 0 RMS deviation= 0.408 X-PLOR>evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.408136 (real) X-PLOR>evaluate ($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 14.1521, angle 120.576, dihedral 0, improper 21.5735, NOE 74.0342, c-dihedral 8.24043, planar 11.2254, VdW -253.816, elec -155.755, total -159.77 RMSD: bond 2.976148E-03, angle 0.781102, dihedral 0, improper 0.519056, NOE 2.824505E-02, c-dihedral 0.408136 Violations: bond 0, angle 1, dihedral 0, improper 0, NOE 5, 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= 137160 current use= 0 X-PLOR: total CPU time= 2909.7205 s X-PLOR: entry time at 03:14:01 18-Aug-96 X-PLOR: exit time at 04:02:48 18-Aug-96