X-PLOR: V3.840 user: on: Alpha/OSF at: 16-Aug-96 22:34:58 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=18007.0713500977 SET> end ! Use 'xplor -s' X-PLOR> X-PLOR>set echo=off message=off end ! Normal use REMARKS FILENAME="/sgi/people/dcs/ws/xplor/italy2.4x/rsf.inp" REMARKS DATE:27-Apr-96 13:37:21 created by user: XPLOR: current counts (number in parenthesis is maximum) NATOM= 677(MAXA= 96000) NBOND= 728(MAXB= 96000) NTHETA= 1299(MAXT= 144000) NGRP= 218(MAXGRP= 96000) NPHI= 0(MAXP= 180000) NIMPHI= 461(MAXIMP= 96000) NDON= 68(MAXPAD= 24000) NACC= 105(MAXPAD= 24000) NNB= 63(MAXNB= 18000) NOE: allocating space for 1000 restraints. XREFIN: allocating space for 300 assignments. X-PLOR> X-PLOR>noe ! Parameters for NOE effective energy term. NOE> ceiling=1000 NOE> averaging * cent NOE> potential * square NOE> sqconstant * 1 NOE> sqexponent * 2 NOE> scale * 100 ! Constant NOE scale throughout the protocol. NOE>end X-PLOR> X-PLOR>parameter PARRDR> nbonds NBDSET> ctonnb=9.5 NBDSET> ctofnb=10.5 NBDSET> cutnb=11.5 NBDSET> tolerance=0.5 NBDSET> rdie NBDSET> switch NBDSET> vswitch NBDSET> end PARRDR>end X-PLOR> X-PLOR>restraints dihedral scale=800 end X-PLOR> X-PLOR>coordinates @dgsa.pdb ! END in PDB file ASSFIL: file /csb/pbm/0/dcs/ws/xplor/italy2/dgsa.pdb opened. COOR>REMARK 5 FILENAME="/csb/pbm/0/dcs/ws/xplor/italy2/dgsa.pdb" COOR>REMARK 5 DATE:16-Aug-96 16:58:27 created by user: COOR>ATOM 1 P GUA A 1 -7.010 9.717 0.649 1.00 0.00 A COOR>ATOM 2 O1P GUA A 1 -5.573 10.061 0.497 1.00 0.00 A X-PLOR> ! END in PDB file X-PLOR> X-PLOR>flags exclude * include bond angl dihe impr vdw elec noe cdih plan end X-PLOR> X-PLOR>! Intial minimization. X-PLOR> X-PLOR>minimize powell nstep=200 nprint=25 end POWELL: number of degrees of freedom= 2031 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 2090 exclusions and 1650 interactions(1-4) %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.38 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.28 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.46 A apart NBONDS: found 65183 intra-atom interactions --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =0.295 grad(E)=4.469 E(BOND)=14.723 E(ANGL)=161.955 | | E(DIHE)=0.000 E(IMPR)=18.762 E(VDW )=-192.927 E(ELEC)=-96.271 | | E(CDIH)=8.988 E(NOE )=74.521 E(PLAN)=10.543 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =-14.786 grad(E)=4.593 E(BOND)=15.098 E(ANGL)=161.664 | | E(DIHE)=0.000 E(IMPR)=17.646 E(VDW )=-205.700 E(ELEC)=-99.646 | | E(CDIH)=8.457 E(NOE )=75.686 E(PLAN)=12.010 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0000 ----------------------- | Etotal =-23.364 grad(E)=3.270 E(BOND)=14.322 E(ANGL)=159.984 | | E(DIHE)=0.000 E(IMPR)=17.407 E(VDW )=-209.157 E(ELEC)=-102.317 | | E(CDIH)=8.318 E(NOE )=75.925 E(PLAN)=12.154 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0001 ----------------------- | Etotal =-32.074 grad(E)=3.435 E(BOND)=15.084 E(ANGL)=159.912 | | E(DIHE)=0.000 E(IMPR)=18.390 E(VDW )=-215.360 E(ELEC)=-109.284 | | E(CDIH)=8.674 E(NOE )=77.816 E(PLAN)=12.694 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0000 ----------------------- | Etotal =-37.960 grad(E)=1.975 E(BOND)=14.468 E(ANGL)=159.464 | | E(DIHE)=0.000 E(IMPR)=17.962 E(VDW )=-218.454 E(ELEC)=-114.386 | | E(CDIH)=7.988 E(NOE )=81.667 E(PLAN)=13.330 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0001 ----------------------- | Etotal =-41.825 grad(E)=1.970 E(BOND)=15.158 E(ANGL)=160.430 | | E(DIHE)=0.000 E(IMPR)=17.550 E(VDW )=-220.480 E(ELEC)=-117.597 | | E(CDIH)=7.641 E(NOE )=82.044 E(PLAN)=13.428 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0000 ----------------------- | Etotal =-44.787 grad(E)=1.987 E(BOND)=14.420 E(ANGL)=158.389 | | E(DIHE)=0.000 E(IMPR)=16.782 E(VDW )=-217.862 E(ELEC)=-118.179 | | E(CDIH)=7.785 E(NOE )=80.738 E(PLAN)=13.139 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0001 ----------------------- | Etotal =-46.859 grad(E)=1.762 E(BOND)=13.999 E(ANGL)=156.159 | | E(DIHE)=0.000 E(IMPR)=16.235 E(VDW )=-216.232 E(ELEC)=-118.136 | | E(CDIH)=7.803 E(NOE )=80.444 E(PLAN)=12.869 | ------------------------------------------------------------------------------- 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= 0.179720974E+10 ASSVEL: maxwell distribution CENMAS: Information about center of free masses position [A] : 0.08912 0.01616 0.08453 velocity [A/ps] : -0.06049 -0.11900 0.05080 ang. mom. [amu A/ps] : 13539.58898 -3173.66203 -14603.90452 kin. ener. [Kcal/mol] : 0.16444 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.08912 0.01616 0.08453 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)=547.667 E(kin)=594.526 temperature=294.613 | | Etotal =-46.859 grad(E)=1.762 E(BOND)=13.999 E(ANGL)=156.159 | | E(DIHE)=0.000 E(IMPR)=16.235 E(VDW )=-216.232 E(ELEC)=-118.136 | | E(CDIH)=7.803 E(NOE )=80.444 E(PLAN)=12.869 | ------------------------------------------------------------------------------- %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.43 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.39 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.42 A apart NBONDS: found 65413 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.45 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.36 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.36 A apart NBONDS: found 65333 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.44 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.34 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.46 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.49 A apart NBONDS: found 65295 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -O5' " only 1.49 A apart %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.41 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.28 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.41 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.46 A apart NBONDS: found 65262 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -O5' " only 1.45 A apart %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.39 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.36 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.35 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.39 A apart NBONDS: found 65228 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -O5' " only 1.46 A apart %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.45 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.37 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.33 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.37 A apart NBONDS: found 65203 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.47 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.33 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.34 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.40 A apart NBONDS: found 65191 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -O5' " only 1.46 A apart %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.47 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.33 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.36 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.43 A apart NBONDS: found 65184 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -O5' " only 1.46 A apart %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.49 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.39 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.36 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.41 A apart NBONDS: found 65230 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -O5' " only 1.45 A apart %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.46 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.40 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.48 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.41 A apart NBONDS: found 65241 intra-atom interactions WRITEC: CORD sets starting from step 200 are written every 200 steps WRITEC: where 677 atoms are "free" %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.40 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.34 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.49 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.43 A apart NBONDS: found 65292 intra-atom interactions %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.33 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.40 A apart NBONDS: found 65372 intra-atom interactions --------------- step= 250 at 0.12500 ps -------------------------------- | E(kin)+E(total)=1140.895 E(kin)=586.621 temperature=290.695 | | Etotal =554.275 grad(E)=67.595 E(BOND)=235.781 E(ANGL)=412.597 | | E(DIHE)=0.000 E(IMPR)=94.794 E(VDW )=-202.266 E(ELEC)=-120.306 | | E(CDIH)=11.170 E(NOE )=107.116 E(PLAN)=15.387 | ------------------------------------------------------------------------------- %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.43 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.43 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.46 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.39 A apart NBONDS: found 65463 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.45 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.44 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.47 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.45 A apart NBONDS: found 65516 intra-atom interactions %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.47 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.45 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.49 A apart NBONDS: found 65589 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.47 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.50 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.41 A apart %atoms "A -13 -ADE -HO2'" and "A -14 -ADE -H5' " only 1.48 A apart NBONDS: found 65670 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.45 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.42 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.42 A apart NBONDS: found 65663 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.45 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.39 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.36 A apart NBONDS: found 65769 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.47 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.38 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.41 A apart NBONDS: found 65814 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.47 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.42 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.36 A apart NBONDS: found 65918 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.41 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.33 A apart NBONDS: found 65999 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -O5' " only 1.42 A apart %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.48 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.47 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.37 A apart NBONDS: found 66039 intra-atom interactions --------------- step= 500 at 0.25000 ps -------------------------------- | E(kin)+E(total)=1121.333 E(kin)=609.044 temperature=301.807 | | Etotal =512.288 grad(E)=63.764 E(BOND)=203.661 E(ANGL)=419.247 | | E(DIHE)=0.000 E(IMPR)=90.247 E(VDW )=-208.114 E(ELEC)=-130.256 | | E(CDIH)=9.095 E(NOE )=108.244 E(PLAN)=20.164 | ------------------------------------------------------------------------------- %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.46 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.35 A apart NBONDS: found 66056 intra-atom interactions %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.47 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.37 A apart NBONDS: found 66082 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.47 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.42 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.44 A apart NBONDS: found 66070 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.44 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.42 A apart NBONDS: found 66111 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.42 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.32 A apart NBONDS: found 66142 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -O5' " only 1.42 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.47 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.37 A apart NBONDS: found 66101 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -O5' " only 1.47 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.40 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.39 A apart NBONDS: found 66067 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.49 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.32 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.42 A apart NBONDS: found 65999 intra-atom interactions %atoms "A -8 -CYT -HO2'" and "A -11 -ADE -H62 " only 1.44 A apart %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.47 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.33 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.42 A apart %atoms "A -10 -CYT -H41 " and "A -14 -ADE -H61 " only 1.47 A apart NBONDS: found 65990 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.44 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.36 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.39 A apart %atoms "A -10 -CYT -H41 " and "A -14 -ADE -H61 " only 1.35 A apart NBONDS: found 65977 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.45 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.41 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.39 A apart %atoms "A -10 -CYT -H41 " and "A -14 -ADE -H61 " only 1.45 A apart NBONDS: found 65957 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -O5' " only 1.49 A apart %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.49 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.47 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.36 A apart NBONDS: found 65940 intra-atom interactions --------------- step= 750 at 0.37500 ps -------------------------------- | E(kin)+E(total)=1141.360 E(kin)=638.631 temperature=316.469 | | Etotal =502.729 grad(E)=64.720 E(BOND)=206.645 E(ANGL)=397.838 | | E(DIHE)=0.000 E(IMPR)=84.505 E(VDW )=-213.373 E(ELEC)=-115.537 | | E(CDIH)=10.432 E(NOE )=114.394 E(PLAN)=17.825 | ------------------------------------------------------------------------------- %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.44 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.40 A apart NBONDS: found 65963 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.43 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.44 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.41 A apart NBONDS: found 65969 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.39 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.37 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.47 A apart NBONDS: found 65975 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.50 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.44 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.45 A apart NBONDS: found 65950 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.41 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.43 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.43 A apart NBONDS: found 65942 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.38 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.44 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.46 A apart NBONDS: found 65958 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.33 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.45 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.40 A apart NBONDS: found 65953 intra-atom interactions %atoms "A -8 -CYT -HO2'" and "A -11 -ADE -H61 " only 1.48 A apart %atoms "A -9 -URI -HO2'" and "A -10 -CYT -O5' " only 1.46 A apart %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.27 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.45 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.38 A apart NBONDS: found 65974 intra-atom interactions %atoms "A -8 -CYT -HO2'" and "A -11 -ADE -H61 " only 1.39 A apart %atoms "A -9 -URI -HO2'" and "A -10 -CYT -O5' " only 1.44 A apart %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.43 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.37 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.36 A apart NBONDS: found 65997 intra-atom interactions %atoms "A -8 -CYT -HO2'" and "A -11 -ADE -H61 " only 1.42 A apart %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.50 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.45 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.32 A apart NBONDS: found 65970 intra-atom interactions --------------- step= 1000 at 0.50000 ps -------------------------------- | E(kin)+E(total)=1144.143 E(kin)=574.072 temperature=284.477 | | Etotal =570.071 grad(E)=69.171 E(BOND)=211.250 E(ANGL)=434.051 | | E(DIHE)=0.000 E(IMPR)=96.652 E(VDW )=-209.256 E(ELEC)=-125.305 | | E(CDIH)=16.636 E(NOE )=127.512 E(PLAN)=18.532 | ------------------------------------------------------------------------------- %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.46 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.48 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.35 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.48 A apart NBONDS: found 65926 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -O5' " only 1.49 A apart %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.42 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.44 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.33 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.46 A apart NBONDS: found 65870 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -O5' " only 1.47 A apart %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.37 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.45 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.42 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.45 A apart NBONDS: found 65768 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.36 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.41 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.40 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.48 A apart NBONDS: found 65727 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.40 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.38 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.35 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.49 A apart NBONDS: found 65752 intra-atom interactions %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.33 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.39 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.48 A apart NBONDS: found 65652 intra-atom interactions %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.34 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.27 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.44 A apart NBONDS: found 65636 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -O5' " only 1.46 A apart %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.49 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.44 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.34 A apart NBONDS: found 65581 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -O5' " only 1.49 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.42 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.32 A apart NBONDS: found 65523 intra-atom interactions --------------- step= 1250 at 0.62500 ps -------------------------------- | E(kin)+E(total)=1133.704 E(kin)=598.310 temperature=296.488 | | Etotal =535.394 grad(E)=65.006 E(BOND)=221.620 E(ANGL)=416.033 | | E(DIHE)=0.000 E(IMPR)=75.314 E(VDW )=-212.648 E(ELEC)=-117.401 | | E(CDIH)=6.159 E(NOE )=124.687 E(PLAN)=21.629 | ------------------------------------------------------------------------------- %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.39 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.37 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.36 A apart NBONDS: found 65557 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.42 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.44 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.43 A apart NBONDS: found 65515 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.39 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.49 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.43 A apart NBONDS: found 65581 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -O5' " only 1.45 A apart %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.37 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.45 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.50 A apart NBONDS: found 65602 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.30 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.40 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.47 A apart NBONDS: found 65699 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -O5' " only 1.50 A apart %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.33 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.42 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.48 A apart NBONDS: found 65800 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.31 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.46 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.43 A apart NBONDS: found 65907 intra-atom interactions %atoms "A -8 -CYT -O2 " and "A -10 -CYT -H5 " only 1.46 A apart %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.27 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.44 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.47 A apart NBONDS: found 66055 intra-atom interactions --------------- step= 1500 at 0.75000 ps -------------------------------- | E(kin)+E(total)=1141.466 E(kin)=582.136 temperature=288.473 | | Etotal =559.330 grad(E)=68.001 E(BOND)=240.132 E(ANGL)=427.573 | | E(DIHE)=0.000 E(IMPR)=86.116 E(VDW )=-201.662 E(ELEC)=-132.114 | | E(CDIH)=6.024 E(NOE )=111.569 E(PLAN)=21.692 | ------------------------------------------------------------------------------- %atoms "A -8 -CYT -O2 " and "A -10 -CYT -H5 " only 1.44 A apart %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.40 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.44 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.39 A apart NBONDS: found 66204 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.36 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.35 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.34 A apart NBONDS: found 66235 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -O5' " only 1.44 A apart %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.34 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.35 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.39 A apart NBONDS: found 66256 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.40 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.42 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.36 A apart NBONDS: found 66239 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.40 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.33 A apart NBONDS: found 66196 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.36 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.49 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.39 A apart NBONDS: found 66131 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.42 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.35 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.39 A apart NBONDS: found 66061 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -O5' " only 1.45 A apart %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.36 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.31 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.37 A apart NBONDS: found 65952 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -O5' " only 1.45 A apart %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.38 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.43 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.34 A apart NBONDS: found 65856 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.40 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.46 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.39 A apart NBONDS: found 65742 intra-atom interactions --------------- step= 1750 at 0.87500 ps -------------------------------- | E(kin)+E(total)=1158.013 E(kin)=587.812 temperature=291.286 | | Etotal =570.201 grad(E)=67.832 E(BOND)=220.841 E(ANGL)=445.386 | | E(DIHE)=0.000 E(IMPR)=97.369 E(VDW )=-218.355 E(ELEC)=-128.665 | | E(CDIH)=11.703 E(NOE )=123.964 E(PLAN)=17.958 | ------------------------------------------------------------------------------- %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.37 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.46 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.29 A apart NBONDS: found 65642 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -O5' " only 1.48 A apart %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.36 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.34 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.33 A apart NBONDS: found 65565 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.44 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.30 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.31 A apart NBONDS: found 65616 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.39 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.33 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.30 A apart NBONDS: found 65598 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.38 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.40 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.33 A apart NBONDS: found 65622 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.37 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.45 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.34 A apart NBONDS: found 65679 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.38 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.38 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.33 A apart NBONDS: found 65741 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.42 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.31 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.38 A apart %atoms "A -12 -URI -O4 " and "A -14 -ADE -H61 " only 1.49 A apart NBONDS: found 65777 intra-atom interactions --------------- step= 2000 at 1.00000 ps -------------------------------- | E(kin)+E(total)=1154.365 E(kin)=594.266 temperature=294.484 | | Etotal =560.099 grad(E)=67.012 E(BOND)=221.823 E(ANGL)=437.711 | | E(DIHE)=0.000 E(IMPR)=99.471 E(VDW )=-207.087 E(ELEC)=-137.775 | | E(CDIH)=6.179 E(NOE )=118.659 E(PLAN)=21.118 | ------------------------------------------------------------------------------- %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.33 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.45 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.33 A apart NBONDS: found 65900 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -O5' " only 1.45 A apart %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.36 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.48 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.40 A apart NBONDS: found 66026 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -O5' " only 1.48 A apart %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.33 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.48 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.41 A apart NBONDS: found 66062 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -O5' " only 1.49 A apart %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.35 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.46 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.33 A apart NBONDS: found 66082 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -O5' " only 1.50 A apart %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.34 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.40 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.42 A apart NBONDS: found 66027 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.40 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.35 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.40 A apart NBONDS: found 66016 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.43 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.41 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.43 A apart NBONDS: found 66030 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.33 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.46 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.40 A apart NBONDS: found 65982 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.47 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.40 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.39 A apart NBONDS: found 65991 intra-atom interactions --------------- step= 2250 at 1.12500 ps -------------------------------- | E(kin)+E(total)=1129.919 E(kin)=598.659 temperature=296.661 | | Etotal =531.260 grad(E)=68.038 E(BOND)=229.305 E(ANGL)=417.257 | | E(DIHE)=0.000 E(IMPR)=91.567 E(VDW )=-215.360 E(ELEC)=-124.189 | | E(CDIH)=9.559 E(NOE )=105.687 E(PLAN)=17.436 | ------------------------------------------------------------------------------- %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.34 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.42 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.36 A apart NBONDS: found 65996 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.41 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.40 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.42 A apart NBONDS: found 65977 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.43 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.39 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.41 A apart NBONDS: found 65940 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -O5' " only 1.48 A apart %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.40 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.33 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.42 A apart NBONDS: found 65906 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.40 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.35 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.37 A apart NBONDS: found 65890 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -O5' " only 1.45 A apart %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.31 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.43 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.39 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.49 A apart NBONDS: found 65875 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.35 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.49 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.37 A apart NBONDS: found 65808 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.43 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.40 A apart NBONDS: found 65787 intra-atom interactions --------------- step= 2500 at 1.25000 ps -------------------------------- | E(kin)+E(total)=1135.735 E(kin)=613.677 temperature=304.103 | | Etotal =522.059 grad(E)=63.941 E(BOND)=218.169 E(ANGL)=412.137 | | E(DIHE)=0.000 E(IMPR)=85.636 E(VDW )=-210.900 E(ELEC)=-127.632 | | E(CDIH)=12.184 E(NOE )=113.232 E(PLAN)=19.233 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=1139.183 E(kin)=603.282 temperature=298.952 | | Etotal =535.901 grad(E)=66.097 E(BOND)=213.173 E(ANGL)=417.764 | | E(DIHE)=0.000 E(IMPR)=90.099 E(VDW )=-205.016 E(ELEC)=-125.951 | | E(CDIH)=9.908 E(NOE )=116.858 E(PLAN)=19.067 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=40.961 E(kin)=22.430 temperature=11.115 | | Etotal =28.481 grad(E)=1.933 E(BOND)=12.140 E(ANGL)=17.399 | | E(DIHE)=0.000 E(IMPR)=7.224 E(VDW )=8.584 E(ELEC)=7.189 | | E(CDIH)=2.907 E(NOE )=8.802 E(PLAN)=2.492 | ------------------------------------------------------------------------------- %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.41 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.43 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.41 A apart NBONDS: found 65759 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.39 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.39 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.40 A apart NBONDS: found 65730 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -O5' " only 1.48 A apart %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.35 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.36 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.33 A apart NBONDS: found 65707 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.45 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.36 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.31 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.49 A apart NBONDS: found 65667 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.49 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.48 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.25 A apart NBONDS: found 65723 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.49 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.28 A apart NBONDS: found 65726 intra-atom interactions %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.44 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.30 A apart NBONDS: found 65761 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.49 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.41 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.35 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.50 A apart NBONDS: found 65776 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.47 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.36 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.39 A apart NBONDS: found 65863 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.50 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.39 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.37 A apart NBONDS: found 65863 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.49 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.49 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.39 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.49 A apart NBONDS: found 65931 intra-atom interactions --------------- step= 2750 at 1.37500 ps -------------------------------- | E(kin)+E(total)=1141.414 E(kin)=593.930 temperature=294.317 | | Etotal =547.484 grad(E)=68.064 E(BOND)=220.891 E(ANGL)=418.729 | | E(DIHE)=0.000 E(IMPR)=97.857 E(VDW )=-216.884 E(ELEC)=-126.017 | | E(CDIH)=5.824 E(NOE )=129.373 E(PLAN)=17.710 | ------------------------------------------------------------------------------- %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.43 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.49 A apart NBONDS: found 66020 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.48 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.35 A apart NBONDS: found 66060 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.46 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.47 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.47 A apart NBONDS: found 66156 intra-atom interactions %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.38 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.39 A apart NBONDS: found 66250 intra-atom interactions %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.41 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.39 A apart NBONDS: found 66296 intra-atom interactions %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.39 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.38 A apart NBONDS: found 66300 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -O5' " only 1.43 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.39 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.44 A apart NBONDS: found 66298 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -O5' " only 1.49 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.48 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.39 A apart NBONDS: found 66258 intra-atom interactions %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.36 A apart NBONDS: found 66213 intra-atom interactions %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.42 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.42 A apart NBONDS: found 66114 intra-atom interactions --------------- step= 3000 at 1.50000 ps -------------------------------- | E(kin)+E(total)=1150.531 E(kin)=598.991 temperature=296.825 | | Etotal =551.540 grad(E)=69.774 E(BOND)=237.615 E(ANGL)=405.032 | | E(DIHE)=0.000 E(IMPR)=97.671 E(VDW )=-206.805 E(ELEC)=-124.700 | | E(CDIH)=9.043 E(NOE )=111.894 E(PLAN)=21.789 | ------------------------------------------------------------------------------- %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.47 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.40 A apart NBONDS: found 66046 intra-atom interactions %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.43 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.37 A apart NBONDS: found 65975 intra-atom interactions %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.41 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.39 A apart NBONDS: found 65949 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -O5' " only 1.46 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.46 A apart NBONDS: found 66005 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -O5' " only 1.48 A apart %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.46 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.42 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.41 A apart NBONDS: found 65992 intra-atom interactions %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.50 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.37 A apart NBONDS: found 66062 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -O5' " only 1.47 A apart %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.44 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.46 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.40 A apart NBONDS: found 66147 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.42 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.42 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.47 A apart NBONDS: found 66170 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -O5' " only 1.48 A apart %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.45 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.44 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.44 A apart NBONDS: found 66232 intra-atom interactions --------------- step= 3250 at 1.62500 ps -------------------------------- | E(kin)+E(total)=1131.671 E(kin)=605.162 temperature=299.883 | | Etotal =526.509 grad(E)=66.919 E(BOND)=200.544 E(ANGL)=416.757 | | E(DIHE)=0.000 E(IMPR)=100.314 E(VDW )=-199.608 E(ELEC)=-126.864 | | E(CDIH)=10.499 E(NOE )=100.904 E(PLAN)=23.964 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -HO2'" and "A -10 -CYT -O5' " only 1.44 A apart %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.48 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.44 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.39 A apart NBONDS: found 66332 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.49 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.33 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.35 A apart NBONDS: found 66344 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -O5' " only 1.49 A apart %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.45 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.40 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.41 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.43 A apart NBONDS: found 66360 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -O5' " only 1.43 A apart %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.32 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.47 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.45 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.49 A apart NBONDS: found 66271 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -O5' " only 1.46 A apart %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.44 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.47 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.46 A apart NBONDS: found 66231 intra-atom interactions --------------- step= 3500 at 1.75000 ps -------------------------------- | E(kin)+E(total)=1151.274 E(kin)=605.887 temperature=300.242 | | Etotal =545.387 grad(E)=66.776 E(BOND)=234.241 E(ANGL)=424.058 | | E(DIHE)=0.000 E(IMPR)=91.007 E(VDW )=-219.778 E(ELEC)=-128.130 | | E(CDIH)=8.419 E(NOE )=120.376 E(PLAN)=15.193 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -HO2'" and "A -10 -CYT -O5' " only 1.48 A apart %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.37 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.37 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.45 A apart NBONDS: found 66217 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -O5' " only 1.49 A apart %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.43 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.43 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.46 A apart NBONDS: found 66234 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -O5' " only 1.48 A apart %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.40 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.35 A apart %atoms "A -12 -URI -O4 " and "A -14 -ADE -H61 " only 1.37 A apart NBONDS: found 66270 intra-atom interactions %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.35 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.40 A apart %atoms "A -12 -URI -O4 " and "A -14 -ADE -H61 " only 1.48 A apart NBONDS: found 66240 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.43 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.44 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.38 A apart %atoms "A -12 -URI -O4 " and "A -14 -ADE -H61 " only 1.41 A apart NBONDS: found 66298 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -O5' " only 1.49 A apart %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.39 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.45 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.29 A apart %atoms "A -12 -URI -O4 " and "A -14 -ADE -H61 " only 1.41 A apart NBONDS: found 66262 intra-atom interactions --------------- step= 3750 at 1.87500 ps -------------------------------- | E(kin)+E(total)=1136.010 E(kin)=619.371 temperature=306.924 | | Etotal =516.639 grad(E)=66.086 E(BOND)=203.343 E(ANGL)=407.922 | | E(DIHE)=0.000 E(IMPR)=97.534 E(VDW )=-194.783 E(ELEC)=-139.411 | | E(CDIH)=15.369 E(NOE )=108.270 E(PLAN)=18.395 | ------------------------------------------------------------------------------- %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.39 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.50 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.39 A apart %atoms "A -12 -URI -O4 " and "A -14 -ADE -H61 " only 1.43 A apart NBONDS: found 66164 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.40 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.37 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.41 A apart NBONDS: found 66056 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -O5' " only 1.45 A apart %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.30 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.40 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.33 A apart NBONDS: found 66034 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.38 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.44 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.35 A apart NBONDS: found 66014 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.33 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.31 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.39 A apart NBONDS: found 66004 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.36 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.30 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.43 A apart NBONDS: found 65877 intra-atom interactions --------------- step= 4000 at 2.00000 ps -------------------------------- | E(kin)+E(total)=1138.614 E(kin)=592.687 temperature=293.701 | | Etotal =545.927 grad(E)=67.673 E(BOND)=222.146 E(ANGL)=413.591 | | E(DIHE)=0.000 E(IMPR)=99.676 E(VDW )=-196.326 E(ELEC)=-132.864 | | E(CDIH)=11.442 E(NOE )=107.366 E(PLAN)=20.896 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -HO2'" and "A -10 -CYT -O5' " only 1.47 A apart %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.40 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.44 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.36 A apart %atoms "A -12 -URI -O4 " and "A -14 -ADE -H61 " only 1.46 A apart NBONDS: found 65819 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -O5' " only 1.45 A apart %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.29 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.37 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.41 A apart %atoms "A -12 -URI -O4 " and "A -14 -ADE -H61 " only 1.44 A apart NBONDS: found 65698 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -O5' " only 1.49 A apart %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.29 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.37 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.46 A apart %atoms "A -12 -URI -O4 " and "A -14 -ADE -H61 " only 1.49 A apart NBONDS: found 65641 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.38 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.36 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.37 A apart NBONDS: found 65582 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -O5' " only 1.50 A apart %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.34 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.46 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.43 A apart NBONDS: found 65545 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -O5' " only 1.47 A apart %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.35 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.46 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.49 A apart NBONDS: found 65525 intra-atom interactions --------------- step= 4250 at 2.12500 ps -------------------------------- | E(kin)+E(total)=1137.163 E(kin)=626.444 temperature=310.429 | | Etotal =510.719 grad(E)=63.393 E(BOND)=206.140 E(ANGL)=406.514 | | E(DIHE)=0.000 E(IMPR)=85.677 E(VDW )=-199.258 E(ELEC)=-136.189 | | E(CDIH)=11.952 E(NOE )=116.205 E(PLAN)=19.678 | ------------------------------------------------------------------------------- %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.32 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.43 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.42 A apart NBONDS: found 65465 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.36 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.42 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.36 A apart NBONDS: found 65398 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -O5' " only 1.46 A apart %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.40 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.39 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.37 A apart NBONDS: found 65389 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.39 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.36 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.40 A apart NBONDS: found 65387 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.45 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.37 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.41 A apart NBONDS: found 65205 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.35 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.38 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.38 A apart NBONDS: found 65190 intra-atom interactions --------------- step= 4500 at 2.25000 ps -------------------------------- | E(kin)+E(total)=1124.243 E(kin)=597.377 temperature=296.025 | | Etotal =526.867 grad(E)=66.452 E(BOND)=212.286 E(ANGL)=423.112 | | E(DIHE)=0.000 E(IMPR)=91.944 E(VDW )=-221.267 E(ELEC)=-131.314 | | E(CDIH)=15.895 E(NOE )=116.428 E(PLAN)=19.781 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -HO2'" and "A -10 -CYT -O5' " only 1.48 A apart %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.44 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.35 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.37 A apart NBONDS: found 65111 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -O5' " only 1.33 A apart %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.42 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.35 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.43 A apart NBONDS: found 65019 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.37 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.40 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.49 A apart NBONDS: found 65005 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.45 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.45 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.45 A apart NBONDS: found 65007 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.40 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.43 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.38 A apart NBONDS: found 65086 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.40 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.43 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.39 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.50 A apart NBONDS: found 65063 intra-atom interactions --------------- step= 4750 at 2.37500 ps -------------------------------- | E(kin)+E(total)=1150.243 E(kin)=597.440 temperature=296.057 | | Etotal =552.803 grad(E)=67.733 E(BOND)=211.088 E(ANGL)=412.916 | | E(DIHE)=0.000 E(IMPR)=104.328 E(VDW )=-204.003 E(ELEC)=-133.194 | | E(CDIH)=18.180 E(NOE )=125.581 E(PLAN)=17.908 | ------------------------------------------------------------------------------- %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.49 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.43 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.42 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.45 A apart NBONDS: found 65104 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -O5' " only 1.41 A apart %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.40 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.41 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.44 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.44 A apart NBONDS: found 65141 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -O5' " only 1.41 A apart %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.37 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.45 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.42 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.47 A apart NBONDS: found 65180 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.43 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.42 A apart NBONDS: found 65261 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.44 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.44 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.45 A apart NBONDS: found 65233 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -O5' " only 1.35 A apart %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.48 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.34 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.42 A apart NBONDS: found 65259 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -O5' " only 1.46 A apart %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.43 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.35 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.43 A apart NBONDS: found 65273 intra-atom interactions --------------- step= 5000 at 2.50000 ps -------------------------------- | E(kin)+E(total)=1152.384 E(kin)=608.988 temperature=301.779 | | Etotal =543.396 grad(E)=66.414 E(BOND)=224.334 E(ANGL)=402.044 | | E(DIHE)=0.000 E(IMPR)=100.640 E(VDW )=-202.022 E(ELEC)=-130.456 | | E(CDIH)=14.546 E(NOE )=112.291 E(PLAN)=22.019 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=1140.445 E(kin)=605.404 temperature=300.003 | | Etotal =535.041 grad(E)=66.215 E(BOND)=215.007 E(ANGL)=418.249 | | E(DIHE)=0.000 E(IMPR)=94.352 E(VDW )=-203.716 E(ELEC)=-132.017 | | E(CDIH)=10.696 E(NOE )=112.796 E(PLAN)=19.674 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=10.927 E(kin)=12.076 temperature=5.984 | | Etotal =15.882 grad(E)=1.423 E(BOND)=9.453 E(ANGL)=12.775 | | E(DIHE)=0.000 E(IMPR)=6.442 E(VDW )=8.761 E(ELEC)=5.274 | | E(CDIH)=3.155 E(NOE )=9.936 E(PLAN)=2.520 | ------------------------------------------------------------------------------- --------------- averages for last 5000 steps ----------------------------- | E(kin)+E(total)=1139.814 E(kin)=604.343 temperature=299.477 | | Etotal =535.471 grad(E)=66.156 E(BOND)=214.090 E(ANGL)=418.007 | | E(DIHE)=0.000 E(IMPR)=92.225 E(VDW )=-204.366 E(ELEC)=-128.984 | | E(CDIH)=10.302 E(NOE )=114.827 E(PLAN)=19.370 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 5000 steps ----------------------- | E(kin)+E(total)=29.983 E(kin)=18.044 temperature=8.941 | | Etotal =23.063 grad(E)=1.698 E(BOND)=10.918 E(ANGL)=15.265 | | E(DIHE)=0.000 E(IMPR)=7.167 E(VDW )=8.697 E(ELEC)=6.996 | | E(CDIH)=3.059 E(NOE )=9.603 E(PLAN)=2.524 | ------------------------------------------------------------------------------- %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.43 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.39 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.39 A apart NBONDS: found 65164 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.40 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.41 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.44 A apart NBONDS: found 65131 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.41 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.40 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.49 A apart NBONDS: found 65166 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.35 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.36 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.46 A apart NBONDS: found 65200 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.34 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.41 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.44 A apart NBONDS: found 65194 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -O5' " only 1.49 A apart %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.43 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.47 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.31 A apart NBONDS: found 65280 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.43 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.40 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.43 A apart NBONDS: found 65292 intra-atom interactions --------------- step= 5250 at 2.62500 ps -------------------------------- | E(kin)+E(total)=1144.196 E(kin)=590.664 temperature=292.699 | | Etotal =553.531 grad(E)=67.268 E(BOND)=214.645 E(ANGL)=403.887 | | E(DIHE)=0.000 E(IMPR)=106.688 E(VDW )=-210.415 E(ELEC)=-133.264 | | E(CDIH)=10.342 E(NOE )=144.390 E(PLAN)=17.259 | ------------------------------------------------------------------------------- %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.36 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.45 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.46 A apart NBONDS: found 65274 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -O5' " only 1.45 A apart %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.33 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.46 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.41 A apart NBONDS: found 65278 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -O5' " only 1.42 A apart %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.35 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.43 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.37 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.48 A apart NBONDS: found 65364 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.39 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.38 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.40 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.48 A apart NBONDS: found 65422 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.38 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.46 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.40 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.46 A apart NBONDS: found 65486 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.37 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.44 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.46 A apart NBONDS: found 65488 intra-atom interactions --------------- step= 5500 at 2.75000 ps -------------------------------- | E(kin)+E(total)=1142.299 E(kin)=615.685 temperature=305.098 | | Etotal =526.614 grad(E)=65.981 E(BOND)=210.593 E(ANGL)=404.222 | | E(DIHE)=0.000 E(IMPR)=97.436 E(VDW )=-200.685 E(ELEC)=-136.360 | | E(CDIH)=12.643 E(NOE )=120.706 E(PLAN)=18.059 | ------------------------------------------------------------------------------- %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.35 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.35 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.43 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.47 A apart NBONDS: found 65481 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.45 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.42 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.40 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.46 A apart NBONDS: found 65506 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.43 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.40 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.42 A apart NBONDS: found 65525 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.43 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.42 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.33 A apart NBONDS: found 65503 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.41 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.37 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.33 A apart NBONDS: found 65426 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -O5' " only 1.47 A apart %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.43 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.35 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.39 A apart NBONDS: found 65362 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.47 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.36 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.38 A apart NBONDS: found 65316 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.38 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.36 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.38 A apart NBONDS: found 65293 intra-atom interactions --------------- step= 5750 at 2.87500 ps -------------------------------- | E(kin)+E(total)=1156.944 E(kin)=588.776 temperature=291.763 | | Etotal =568.168 grad(E)=68.103 E(BOND)=226.968 E(ANGL)=433.439 | | E(DIHE)=0.000 E(IMPR)=100.419 E(VDW )=-198.501 E(ELEC)=-123.510 | | E(CDIH)=6.998 E(NOE )=107.625 E(PLAN)=14.730 | ------------------------------------------------------------------------------- %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.33 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.43 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.46 A apart NBONDS: found 65245 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.43 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.41 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.41 A apart NBONDS: found 65206 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.44 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.48 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.43 A apart NBONDS: found 65159 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.36 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.45 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.48 A apart NBONDS: found 65182 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -O5' " only 1.41 A apart %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.39 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.46 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.44 A apart NBONDS: found 65176 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.36 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.42 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.43 A apart %atoms "A -12 -URI -O4 " and "A -14 -ADE -H61 " only 1.47 A apart NBONDS: found 65260 intra-atom interactions %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.37 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.33 A apart NBONDS: found 65262 intra-atom interactions %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.41 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.32 A apart NBONDS: found 65257 intra-atom interactions --------------- step= 6000 at 3.00000 ps -------------------------------- | E(kin)+E(total)=1138.703 E(kin)=603.773 temperature=299.195 | | Etotal =534.930 grad(E)=68.387 E(BOND)=210.919 E(ANGL)=415.996 | | E(DIHE)=0.000 E(IMPR)=104.397 E(VDW )=-206.707 E(ELEC)=-143.430 | | E(CDIH)=8.071 E(NOE )=126.450 E(PLAN)=19.234 | ------------------------------------------------------------------------------- %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.49 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.29 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.49 A apart NBONDS: found 65251 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -O5' " only 1.44 A apart %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.39 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.33 A apart NBONDS: found 65235 intra-atom interactions %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.33 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.47 A apart NBONDS: found 65171 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.34 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.43 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.40 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.49 A apart NBONDS: found 65038 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -O5' " only 1.49 A apart %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.41 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.36 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.39 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.35 A apart NBONDS: found 64859 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -O5' " only 1.37 A apart %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.43 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.40 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.36 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.46 A apart NBONDS: found 64739 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -O5' " only 1.36 A apart %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.34 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.34 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.38 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.39 A apart NBONDS: found 64622 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.41 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.44 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.32 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.46 A apart NBONDS: found 64572 intra-atom interactions --------------- step= 6250 at 3.12500 ps -------------------------------- | E(kin)+E(total)=1155.883 E(kin)=622.993 temperature=308.719 | | Etotal =532.890 grad(E)=63.857 E(BOND)=209.385 E(ANGL)=429.644 | | E(DIHE)=0.000 E(IMPR)=84.355 E(VDW )=-201.173 E(ELEC)=-124.185 | | E(CDIH)=12.816 E(NOE )=101.319 E(PLAN)=20.729 | ------------------------------------------------------------------------------- %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.37 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.34 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.37 A apart %atoms "A -12 -URI -O4 " and "A -14 -ADE -H61 " only 1.44 A apart NBONDS: found 64496 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -O5' " only 1.37 A apart %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.36 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.40 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.42 A apart NBONDS: found 64493 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.38 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.36 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.41 A apart NBONDS: found 64652 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.38 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.35 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.42 A apart NBONDS: found 64717 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.37 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.35 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.43 A apart NBONDS: found 64741 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.39 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.38 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.36 A apart NBONDS: found 64849 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.43 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.32 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.41 A apart NBONDS: found 64910 intra-atom interactions %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.44 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.42 A apart NBONDS: found 64999 intra-atom interactions --------------- step= 6500 at 3.25000 ps -------------------------------- | E(kin)+E(total)=1141.762 E(kin)=590.808 temperature=292.770 | | Etotal =550.953 grad(E)=67.427 E(BOND)=226.158 E(ANGL)=430.811 | | E(DIHE)=0.000 E(IMPR)=89.559 E(VDW )=-200.507 E(ELEC)=-128.704 | | E(CDIH)=7.283 E(NOE )=106.975 E(PLAN)=19.378 | ------------------------------------------------------------------------------- %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.41 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.46 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.41 A apart NBONDS: found 65046 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.34 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.48 A apart NBONDS: found 65065 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -O5' " only 1.36 A apart %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.30 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.48 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.49 A apart NBONDS: found 65092 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.35 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.48 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.50 A apart NBONDS: found 65158 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.48 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.49 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.49 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.46 A apart NBONDS: found 65186 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.32 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.37 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.41 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.50 A apart NBONDS: found 65221 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.45 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.42 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.43 A apart NBONDS: found 65151 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -O5' " only 1.42 A apart %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.42 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.45 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.37 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.49 A apart NBONDS: found 65130 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.42 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.44 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.38 A apart %atoms "A -12 -URI -O4 " and "A -14 -ADE -H61 " only 1.47 A apart NBONDS: found 65097 intra-atom interactions --------------- step= 6750 at 3.37500 ps -------------------------------- | E(kin)+E(total)=1141.456 E(kin)=593.631 temperature=294.169 | | Etotal =547.825 grad(E)=67.481 E(BOND)=227.224 E(ANGL)=418.537 | | E(DIHE)=0.000 E(IMPR)=99.255 E(VDW )=-206.852 E(ELEC)=-133.035 | | E(CDIH)=10.925 E(NOE )=112.235 E(PLAN)=19.537 | ------------------------------------------------------------------------------- %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.42 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.47 A apart NBONDS: found 64983 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.45 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.42 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.46 A apart NBONDS: found 64867 intra-atom interactions %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.34 A apart NBONDS: found 64834 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.43 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.48 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.39 A apart NBONDS: found 64773 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.41 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.44 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.39 A apart NBONDS: found 64736 intra-atom interactions %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.44 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.37 A apart NBONDS: found 64698 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.31 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.37 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.41 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.50 A apart NBONDS: found 64637 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.46 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.40 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.39 A apart %atoms "A -12 -URI -O4 " and "A -14 -ADE -H61 " only 1.48 A apart NBONDS: found 64606 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -O5' " only 1.42 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.37 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.39 A apart NBONDS: found 64620 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.49 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.33 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.37 A apart %atoms "A -12 -URI -O4 " and "A -14 -ADE -H61 " only 1.46 A apart NBONDS: found 64633 intra-atom interactions --------------- step= 7000 at 3.50000 ps -------------------------------- | E(kin)+E(total)=1145.093 E(kin)=601.202 temperature=297.921 | | Etotal =543.891 grad(E)=66.860 E(BOND)=237.162 E(ANGL)=410.919 | | E(DIHE)=0.000 E(IMPR)=84.637 E(VDW )=-196.201 E(ELEC)=-133.963 | | E(CDIH)=7.596 E(NOE )=112.817 E(PLAN)=20.924 | ------------------------------------------------------------------------------- %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.50 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.38 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.44 A apart NBONDS: found 64634 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.45 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.49 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.41 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.49 A apart NBONDS: found 64687 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.50 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.47 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.43 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.48 A apart NBONDS: found 64771 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.44 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.46 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.44 A apart NBONDS: found 64822 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -O5' " only 1.43 A apart %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.47 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.43 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.39 A apart NBONDS: found 64847 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.50 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.42 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.39 A apart NBONDS: found 64858 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.49 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.39 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.37 A apart NBONDS: found 64886 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.47 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.36 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.37 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.47 A apart NBONDS: found 64925 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.39 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.43 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.35 A apart NBONDS: found 65005 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -O5' " only 1.47 A apart %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.38 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.46 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.37 A apart NBONDS: found 65030 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.42 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.43 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.38 A apart NBONDS: found 65085 intra-atom interactions --------------- step= 7250 at 3.62500 ps -------------------------------- | E(kin)+E(total)=1122.785 E(kin)=578.182 temperature=286.514 | | Etotal =544.603 grad(E)=65.174 E(BOND)=218.946 E(ANGL)=429.858 | | E(DIHE)=0.000 E(IMPR)=92.924 E(VDW )=-208.890 E(ELEC)=-132.799 | | E(CDIH)=9.717 E(NOE )=114.428 E(PLAN)=20.419 | ------------------------------------------------------------------------------- %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.48 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.43 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.32 A apart NBONDS: found 65127 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.46 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.45 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.41 A apart NBONDS: found 65248 intra-atom interactions %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.33 A apart NBONDS: found 65304 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.43 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.35 A apart NBONDS: found 65345 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.41 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.36 A apart NBONDS: found 65399 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.40 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.42 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.38 A apart NBONDS: found 65447 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.43 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.39 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.39 A apart NBONDS: found 65452 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.41 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.39 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.39 A apart NBONDS: found 65495 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.40 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.36 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.43 A apart NBONDS: found 65564 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.40 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.45 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.38 A apart NBONDS: found 65581 intra-atom interactions --------------- step= 7500 at 3.75000 ps -------------------------------- | E(kin)+E(total)=1143.637 E(kin)=615.956 temperature=305.232 | | Etotal =527.681 grad(E)=65.283 E(BOND)=215.312 E(ANGL)=424.689 | | E(DIHE)=0.000 E(IMPR)=94.940 E(VDW )=-201.384 E(ELEC)=-128.410 | | E(CDIH)=10.400 E(NOE )=97.107 E(PLAN)=15.027 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=1144.904 E(kin)=605.519 temperature=300.060 | | Etotal =539.385 grad(E)=66.243 E(BOND)=218.754 E(ANGL)=415.722 | | E(DIHE)=0.000 E(IMPR)=94.091 E(VDW )=-200.961 E(ELEC)=-132.573 | | E(CDIH)=11.057 E(NOE )=114.490 E(PLAN)=18.804 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=10.343 E(kin)=12.407 temperature=6.148 | | Etotal =15.711 grad(E)=1.395 E(BOND)=10.146 E(ANGL)=13.442 | | E(DIHE)=0.000 E(IMPR)=6.867 E(VDW )=7.835 E(ELEC)=4.759 | | E(CDIH)=3.453 E(NOE )=10.928 E(PLAN)=2.073 | ------------------------------------------------------------------------------- --------------- averages for last 7500 steps ----------------------------- | E(kin)+E(total)=1141.511 E(kin)=604.735 temperature=299.672 | | Etotal =536.776 grad(E)=66.185 E(BOND)=215.645 E(ANGL)=417.245 | | E(DIHE)=0.000 E(IMPR)=92.847 E(VDW )=-203.231 E(ELEC)=-130.180 | | E(CDIH)=10.554 E(NOE )=114.715 E(PLAN)=19.181 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 7500 steps ----------------------- | E(kin)+E(total)=25.313 E(kin)=16.391 temperature=8.123 | | Etotal =20.983 grad(E)=1.604 E(BOND)=10.891 E(ANGL)=14.722 | | E(DIHE)=0.000 E(IMPR)=7.123 E(VDW )=8.572 E(ELEC)=6.561 | | E(CDIH)=3.215 E(NOE )=10.065 E(PLAN)=2.398 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -HO2'" and "A -10 -CYT -O5' " only 1.45 A apart %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.45 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.43 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.43 A apart NBONDS: found 65648 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.42 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.43 A apart NBONDS: found 65623 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.30 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.45 A apart NBONDS: found 65699 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.35 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.34 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.50 A apart %atoms "A -12 -URI -O4 " and "A -14 -ADE -H61 " only 1.49 A apart NBONDS: found 65773 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.49 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.35 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.40 A apart %atoms "A -12 -URI -O4 " and "A -14 -ADE -H61 " only 1.41 A apart NBONDS: found 65875 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.41 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.44 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.42 A apart %atoms "A -12 -URI -O4 " and "A -14 -ADE -H61 " only 1.33 A apart NBONDS: found 65898 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.36 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.39 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.34 A apart %atoms "A -12 -URI -O4 " and "A -14 -ADE -H61 " only 1.47 A apart NBONDS: found 65986 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.40 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.34 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.38 A apart NBONDS: found 66028 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.34 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.34 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.37 A apart NBONDS: found 66024 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.41 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.32 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.44 A apart NBONDS: found 66031 intra-atom interactions --------------- step= 7750 at 3.87500 ps -------------------------------- | E(kin)+E(total)=1137.471 E(kin)=602.722 temperature=298.674 | | Etotal =534.749 grad(E)=67.425 E(BOND)=223.738 E(ANGL)=401.736 | | E(DIHE)=0.000 E(IMPR)=102.287 E(VDW )=-206.002 E(ELEC)=-127.180 | | E(CDIH)=11.359 E(NOE )=108.777 E(PLAN)=20.035 | ------------------------------------------------------------------------------- %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.37 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.34 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.43 A apart NBONDS: found 66089 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.38 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.44 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.43 A apart NBONDS: found 66030 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.47 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.46 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.37 A apart NBONDS: found 65956 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.48 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.33 A apart NBONDS: found 65920 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.39 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.36 A apart NBONDS: found 65931 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.37 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.40 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.35 A apart %atoms "A -12 -URI -O4 " and "A -14 -ADE -H61 " only 1.47 A apart NBONDS: found 65843 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.40 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.35 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.39 A apart %atoms "A -12 -URI -O4 " and "A -14 -ADE -H61 " only 1.43 A apart NBONDS: found 65720 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.49 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.39 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.38 A apart %atoms "A -12 -URI -O4 " and "A -14 -ADE -H61 " only 1.49 A apart NBONDS: found 65679 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.36 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.39 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.35 A apart NBONDS: found 65734 intra-atom interactions --------------- step= 8000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=1128.051 E(kin)=604.368 temperature=299.490 | | Etotal =523.683 grad(E)=64.661 E(BOND)=216.403 E(ANGL)=414.229 | | E(DIHE)=0.000 E(IMPR)=93.344 E(VDW )=-199.688 E(ELEC)=-128.094 | | E(CDIH)=8.990 E(NOE )=102.272 E(PLAN)=16.228 | ------------------------------------------------------------------------------- %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.40 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.43 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.32 A apart NBONDS: found 65751 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.41 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.49 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.33 A apart NBONDS: found 65752 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.43 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.47 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.33 A apart NBONDS: found 65783 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.45 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.44 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.34 A apart NBONDS: found 65736 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.44 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.39 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.33 A apart NBONDS: found 65700 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.48 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.35 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.38 A apart NBONDS: found 65702 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.38 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.33 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.32 A apart NBONDS: found 65686 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -O5' " only 1.45 A apart %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.38 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.37 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.33 A apart NBONDS: found 65671 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.40 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.39 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.35 A apart NBONDS: found 65696 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.35 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.36 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.35 A apart NBONDS: found 65670 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.39 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.41 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.41 A apart NBONDS: found 65662 intra-atom interactions --------------- step= 8250 at 4.12500 ps -------------------------------- | E(kin)+E(total)=1128.785 E(kin)=606.621 temperature=300.606 | | Etotal =522.164 grad(E)=66.850 E(BOND)=235.455 E(ANGL)=401.652 | | E(DIHE)=0.000 E(IMPR)=86.543 E(VDW )=-212.984 E(ELEC)=-131.805 | | E(CDIH)=15.520 E(NOE )=110.150 E(PLAN)=17.632 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -HO2'" and "A -10 -CYT -O5' " only 1.48 A apart %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.46 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.43 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.41 A apart NBONDS: found 65683 intra-atom interactions %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.39 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.39 A apart NBONDS: found 65704 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.39 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.39 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.38 A apart NBONDS: found 65724 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.36 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.45 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.39 A apart %atoms "A -12 -URI -O4 " and "A -14 -ADE -H61 " only 1.48 A apart NBONDS: found 65776 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.35 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.43 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.49 A apart NBONDS: found 65760 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.35 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.45 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.48 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.50 A apart NBONDS: found 65711 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.50 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.39 A apart %atoms "A -12 -URI -O4 " and "A -14 -ADE -H61 " only 1.47 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.40 A apart NBONDS: found 65689 intra-atom interactions %atoms "A -1 -GUA -H5T " and "A -1 -GUA -H5''" only 1.45 A apart %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.33 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.32 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.44 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.44 A apart NBONDS: found 65712 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.38 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.37 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.46 A apart NBONDS: found 65702 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.31 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.42 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.45 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.37 A apart NBONDS: found 65768 intra-atom interactions --------------- step= 8500 at 4.25000 ps -------------------------------- | E(kin)+E(total)=1118.169 E(kin)=605.053 temperature=299.829 | | Etotal =513.117 grad(E)=65.100 E(BOND)=223.967 E(ANGL)=417.259 | | E(DIHE)=0.000 E(IMPR)=86.284 E(VDW )=-205.000 E(ELEC)=-137.179 | | E(CDIH)=9.417 E(NOE )=101.229 E(PLAN)=17.140 | ------------------------------------------------------------------------------- %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.32 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.35 A apart NBONDS: found 65851 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -O5' " only 1.49 A apart %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.34 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.43 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.43 A apart NBONDS: found 65865 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.39 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.40 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.47 A apart NBONDS: found 65887 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.44 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.37 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.38 A apart NBONDS: found 65933 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.37 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.43 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.33 A apart NBONDS: found 65996 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.44 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.43 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.34 A apart NBONDS: found 66013 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.37 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.35 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.37 A apart NBONDS: found 66093 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.38 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.39 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.47 A apart NBONDS: found 66141 intra-atom interactions --------------- step= 8750 at 4.37500 ps -------------------------------- | E(kin)+E(total)=1122.069 E(kin)=600.298 temperature=297.473 | | Etotal =521.771 grad(E)=66.337 E(BOND)=212.745 E(ANGL)=412.580 | | E(DIHE)=0.000 E(IMPR)=93.069 E(VDW )=-210.393 E(ELEC)=-136.336 | | E(CDIH)=10.140 E(NOE )=120.527 E(PLAN)=19.439 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -HO2'" and "A -10 -CYT -O5' " only 1.42 A apart %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.36 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.39 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.44 A apart NBONDS: found 66219 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.39 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.45 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.42 A apart NBONDS: found 66326 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.49 A apart NBONDS: found 66373 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.42 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.48 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.48 A apart NBONDS: found 66430 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.43 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.50 A apart NBONDS: found 66488 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.37 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.42 A apart NBONDS: found 66445 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.35 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.36 A apart NBONDS: found 66387 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.30 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.44 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.49 A apart NBONDS: found 66345 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.39 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.43 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.49 A apart NBONDS: found 66359 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.37 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.39 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.44 A apart NBONDS: found 66283 intra-atom interactions --------------- step= 9000 at 4.50000 ps -------------------------------- | E(kin)+E(total)=1119.055 E(kin)=598.124 temperature=296.396 | | Etotal =520.931 grad(E)=66.167 E(BOND)=215.908 E(ANGL)=423.855 | | E(DIHE)=0.000 E(IMPR)=93.063 E(VDW )=-208.777 E(ELEC)=-137.481 | | E(CDIH)=11.269 E(NOE )=108.367 E(PLAN)=14.727 | ------------------------------------------------------------------------------- %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.30 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.43 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.43 A apart NBONDS: found 66280 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.43 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.37 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.37 A apart NBONDS: found 66287 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.37 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.39 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.35 A apart NBONDS: found 66358 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.30 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.44 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.36 A apart NBONDS: found 66354 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.28 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.41 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.44 A apart NBONDS: found 66401 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -O5' " only 1.50 A apart %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.34 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.41 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.46 A apart NBONDS: found 66420 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.29 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.32 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.42 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.49 A apart NBONDS: found 66433 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.30 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.35 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.43 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.41 A apart NBONDS: found 66415 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.36 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.39 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.40 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.43 A apart NBONDS: found 66435 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.38 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.35 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.42 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.47 A apart NBONDS: found 66454 intra-atom interactions --------------- step= 9250 at 4.62500 ps -------------------------------- | E(kin)+E(total)=1138.454 E(kin)=603.835 temperature=299.226 | | Etotal =534.619 grad(E)=67.060 E(BOND)=215.826 E(ANGL)=435.145 | | E(DIHE)=0.000 E(IMPR)=87.889 E(VDW )=-203.794 E(ELEC)=-132.949 | | E(CDIH)=7.201 E(NOE )=107.408 E(PLAN)=17.893 | ------------------------------------------------------------------------------- %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.31 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.44 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.43 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.49 A apart NBONDS: found 66467 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.31 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.45 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.46 A apart NBONDS: found 66494 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.29 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.45 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.45 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.46 A apart NBONDS: found 66558 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.28 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.37 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.47 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.40 A apart %atoms "A -13 -ADE -HO2'" and "A -14 -ADE -H5' " only 1.36 A apart NBONDS: found 66592 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.38 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.45 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.38 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.49 A apart NBONDS: found 66560 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.41 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.44 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.39 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.49 A apart NBONDS: found 66572 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.38 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.33 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.41 A apart NBONDS: found 66592 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.34 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.39 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.39 A apart NBONDS: found 66574 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.41 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.42 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.39 A apart NBONDS: found 66530 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.32 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.38 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.47 A apart NBONDS: found 66438 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.42 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.43 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.47 A apart NBONDS: found 66393 intra-atom interactions --------------- step= 9500 at 4.75000 ps -------------------------------- | E(kin)+E(total)=1140.223 E(kin)=598.036 temperature=296.352 | | Etotal =542.187 grad(E)=67.890 E(BOND)=206.928 E(ANGL)=434.101 | | E(DIHE)=0.000 E(IMPR)=103.652 E(VDW )=-215.408 E(ELEC)=-141.417 | | E(CDIH)=7.855 E(NOE )=129.472 E(PLAN)=17.004 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -HO2'" and "A -10 -CYT -O5' " only 1.49 A apart %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.40 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.32 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.46 A apart NBONDS: found 66330 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.27 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.43 A apart NBONDS: found 66290 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.36 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.43 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.47 A apart NBONDS: found 66248 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.29 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.45 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.45 A apart NBONDS: found 66206 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.32 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.47 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.48 A apart NBONDS: found 66232 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.27 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.41 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.44 A apart NBONDS: found 66216 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.28 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.38 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.44 A apart NBONDS: found 66234 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.34 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.39 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.49 A apart NBONDS: found 66210 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.35 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.43 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.45 A apart NBONDS: found 66220 intra-atom interactions --------------- step= 9750 at 4.87500 ps -------------------------------- | E(kin)+E(total)=1137.421 E(kin)=628.388 temperature=311.393 | | Etotal =509.033 grad(E)=62.995 E(BOND)=213.891 E(ANGL)=403.426 | | E(DIHE)=0.000 E(IMPR)=87.211 E(VDW )=-201.875 E(ELEC)=-144.004 | | E(CDIH)=8.796 E(NOE )=118.862 E(PLAN)=22.726 | ------------------------------------------------------------------------------- %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.30 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.44 A apart NBONDS: found 66256 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.30 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.44 A apart NBONDS: found 66233 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.36 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.46 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.42 A apart NBONDS: found 66194 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -O5' " only 1.48 A apart %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.36 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.46 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.39 A apart NBONDS: found 66155 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.48 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.35 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.35 A apart NBONDS: found 66223 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.43 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.35 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.35 A apart NBONDS: found 66190 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.36 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.41 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.30 A apart %atoms "A -12 -URI -O4 " and "A -14 -ADE -H61 " only 1.47 A apart NBONDS: found 66151 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.45 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.41 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.33 A apart %atoms "A -12 -URI -O4 " and "A -14 -ADE -H61 " only 1.43 A apart NBONDS: found 66143 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -O5' " only 1.50 A apart %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.45 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.37 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.34 A apart %atoms "A -12 -URI -O4 " and "A -14 -ADE -H61 " only 1.48 A apart NBONDS: found 66167 intra-atom interactions --------------- step= 10000 at 5.00000 ps -------------------------------- | E(kin)+E(total)=1121.252 E(kin)=592.146 temperature=293.433 | | Etotal =529.106 grad(E)=64.863 E(BOND)=208.930 E(ANGL)=436.588 | | E(DIHE)=0.000 E(IMPR)=94.774 E(VDW )=-207.970 E(ELEC)=-144.389 | | E(CDIH)=9.029 E(NOE )=113.580 E(PLAN)=18.565 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=1131.218 E(kin)=605.554 temperature=300.077 | | Etotal =525.664 grad(E)=65.581 E(BOND)=216.676 E(ANGL)=421.921 | | E(DIHE)=0.000 E(IMPR)=92.662 E(VDW )=-205.384 E(ELEC)=-135.709 | | E(CDIH)=10.929 E(NOE )=105.605 E(PLAN)=18.964 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=9.855 E(kin)=12.564 temperature=6.226 | | Etotal =15.491 grad(E)=1.350 E(BOND)=10.052 E(ANGL)=12.757 | | E(DIHE)=0.000 E(IMPR)=6.520 E(VDW )=7.485 E(ELEC)=6.790 | | E(CDIH)=3.459 E(NOE )=10.572 E(PLAN)=2.427 | ------------------------------------------------------------------------------- --------------- averages for last 10000 steps ----------------------------- | E(kin)+E(total)=1138.938 E(kin)=604.940 temperature=299.773 | | Etotal =533.998 grad(E)=66.034 E(BOND)=215.903 E(ANGL)=418.414 | | E(DIHE)=0.000 E(IMPR)=92.801 E(VDW )=-203.769 E(ELEC)=-131.562 | | E(CDIH)=10.648 E(NOE )=112.437 E(PLAN)=19.127 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 10000 steps ----------------------- | E(kin)+E(total)=22.906 E(kin)=15.527 temperature=7.694 | | Etotal =20.331 grad(E)=1.566 E(BOND)=10.697 E(ANGL)=14.399 | | E(DIHE)=0.000 E(IMPR)=6.978 E(VDW )=8.365 E(ELEC)=7.039 | | E(CDIH)=3.282 E(NOE )=10.931 E(PLAN)=2.407 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -HO2'" and "A -10 -CYT -O5' " only 1.50 A apart %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.40 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.33 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.39 A apart %atoms "A -12 -URI -O4 " and "A -14 -ADE -H61 " only 1.46 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.47 A apart NBONDS: found 66154 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.45 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.40 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.45 A apart %atoms "A -12 -URI -O4 " and "A -14 -ADE -H61 " only 1.38 A apart NBONDS: found 66090 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.33 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.46 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.45 A apart %atoms "A -12 -URI -O4 " and "A -14 -ADE -H61 " only 1.42 A apart NBONDS: found 66166 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -O5' " only 1.41 A apart %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.39 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.48 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.42 A apart %atoms "A -12 -URI -O4 " and "A -14 -ADE -H61 " only 1.41 A apart NBONDS: found 66138 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.36 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.44 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.44 A apart %atoms "A -12 -URI -O4 " and "A -14 -ADE -H61 " only 1.43 A apart NBONDS: found 66151 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.31 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.32 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.44 A apart %atoms "A -12 -URI -O4 " and "A -14 -ADE -H61 " only 1.44 A apart NBONDS: found 66208 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.44 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.37 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.43 A apart %atoms "A -12 -URI -O4 " and "A -14 -ADE -H61 " only 1.42 A apart NBONDS: found 66156 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.32 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.45 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.47 A apart %atoms "A -12 -URI -O4 " and "A -14 -ADE -H61 " only 1.50 A apart NBONDS: found 66139 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -O5' " only 1.44 A apart %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.34 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.48 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.46 A apart NBONDS: found 66150 intra-atom interactions --------------- step= 10250 at 5.12500 ps -------------------------------- | E(kin)+E(total)=1144.014 E(kin)=616.478 temperature=305.491 | | Etotal =527.537 grad(E)=64.599 E(BOND)=223.701 E(ANGL)=426.014 | | E(DIHE)=0.000 E(IMPR)=96.267 E(VDW )=-201.156 E(ELEC)=-138.454 | | E(CDIH)=6.293 E(NOE )=96.678 E(PLAN)=18.194 | ------------------------------------------------------------------------------- %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.40 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.42 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.41 A apart NBONDS: found 66128 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.41 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.49 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.44 A apart NBONDS: found 66085 intra-atom interactions %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.43 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.36 A apart NBONDS: found 66047 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.39 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.40 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.36 A apart NBONDS: found 66059 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.37 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.44 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.36 A apart NBONDS: found 66006 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -O5' " only 1.50 A apart %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.38 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.40 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.37 A apart %atoms "A -12 -URI -O4 " and "A -14 -ADE -H61 " only 1.42 A apart NBONDS: found 65982 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -O5' " only 1.45 A apart %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.46 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.41 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.42 A apart %atoms "A -12 -URI -O4 " and "A -14 -ADE -H61 " only 1.33 A apart NBONDS: found 66008 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.47 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.38 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.34 A apart %atoms "A -12 -URI -O4 " and "A -14 -ADE -H61 " only 1.33 A apart NBONDS: found 65990 intra-atom interactions --------------- step= 10500 at 5.25000 ps -------------------------------- | E(kin)+E(total)=1143.936 E(kin)=577.978 temperature=286.412 | | Etotal =565.957 grad(E)=66.189 E(BOND)=240.036 E(ANGL)=463.677 | | E(DIHE)=0.000 E(IMPR)=92.373 E(VDW )=-211.134 E(ELEC)=-138.164 | | E(CDIH)=7.507 E(NOE )=90.153 E(PLAN)=21.509 | ------------------------------------------------------------------------------- %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.39 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.34 A apart %atoms "A -12 -URI -O4 " and "A -14 -ADE -H61 " only 1.41 A apart NBONDS: found 66038 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -O5' " only 1.43 A apart %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.42 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.39 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.30 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.46 A apart NBONDS: found 66010 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.34 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.41 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.36 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.49 A apart NBONDS: found 66091 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -O5' " only 1.50 A apart %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.43 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.34 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.40 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.49 A apart NBONDS: found 66106 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.48 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.31 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.39 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.48 A apart NBONDS: found 66075 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.41 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.31 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.29 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.46 A apart NBONDS: found 66074 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.41 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.41 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.33 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.47 A apart NBONDS: found 65998 intra-atom interactions --------------- step= 10750 at 5.37500 ps -------------------------------- | E(kin)+E(total)=1131.347 E(kin)=612.052 temperature=303.297 | | Etotal =519.295 grad(E)=63.729 E(BOND)=229.178 E(ANGL)=427.344 | | E(DIHE)=0.000 E(IMPR)=89.299 E(VDW )=-210.798 E(ELEC)=-142.688 | | E(CDIH)=7.758 E(NOE )=96.424 E(PLAN)=22.777 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -HO2'" and "A -10 -CYT -O5' " only 1.47 A apart %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.39 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.37 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.34 A apart NBONDS: found 65911 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -O5' " only 1.39 A apart %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.37 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.36 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.45 A apart NBONDS: found 65794 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.42 A apart NBONDS: found 65742 intra-atom interactions %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.44 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.44 A apart NBONDS: found 65656 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.46 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.44 A apart NBONDS: found 65612 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -O5' " only 1.45 A apart %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.37 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.48 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.37 A apart NBONDS: found 65603 intra-atom interactions %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.45 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.37 A apart NBONDS: found 65673 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.47 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.36 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.35 A apart NBONDS: found 65700 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.46 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.39 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.30 A apart NBONDS: found 65796 intra-atom interactions --------------- step= 11000 at 5.50000 ps -------------------------------- | E(kin)+E(total)=1127.283 E(kin)=593.172 temperature=293.942 | | Etotal =534.110 grad(E)=64.033 E(BOND)=224.399 E(ANGL)=427.282 | | E(DIHE)=0.000 E(IMPR)=83.966 E(VDW )=-215.097 E(ELEC)=-134.467 | | E(CDIH)=7.013 E(NOE )=122.399 E(PLAN)=18.615 | ------------------------------------------------------------------------------- %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.44 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.37 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.32 A apart NBONDS: found 65838 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -O5' " only 1.47 A apart %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.40 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.29 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.49 A apart NBONDS: found 65900 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.40 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.39 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.35 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.47 A apart NBONDS: found 65931 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.47 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.37 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.37 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.45 A apart NBONDS: found 65957 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.40 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.27 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.46 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.46 A apart NBONDS: found 65887 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.40 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.43 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.42 A apart NBONDS: found 65844 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -O5' " only 1.43 A apart %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.27 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.46 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.42 A apart NBONDS: found 65783 intra-atom interactions --------------- step= 11250 at 5.62500 ps -------------------------------- | E(kin)+E(total)=1129.850 E(kin)=617.812 temperature=306.152 | | Etotal =512.038 grad(E)=66.408 E(BOND)=202.897 E(ANGL)=425.698 | | E(DIHE)=0.000 E(IMPR)=99.928 E(VDW )=-202.139 E(ELEC)=-139.877 | | E(CDIH)=12.268 E(NOE )=93.604 E(PLAN)=19.658 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -HO2'" and "A -10 -CYT -O5' " only 1.39 A apart %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.27 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.45 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.44 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.45 A apart NBONDS: found 65656 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.33 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.41 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.50 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.44 A apart NBONDS: found 65559 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.42 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.37 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.42 A apart NBONDS: found 65516 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.32 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.38 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.45 A apart NBONDS: found 65463 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.29 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.41 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.40 A apart NBONDS: found 65467 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -O5' " only 1.49 A apart %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.40 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.43 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.44 A apart NBONDS: found 65549 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.30 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.31 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.44 A apart NBONDS: found 65587 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.40 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.37 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.44 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.49 A apart NBONDS: found 65631 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.41 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.46 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.42 A apart NBONDS: found 65716 intra-atom interactions --------------- step= 11500 at 5.75000 ps -------------------------------- | E(kin)+E(total)=1107.111 E(kin)=596.020 temperature=295.353 | | Etotal =511.092 grad(E)=63.442 E(BOND)=212.311 E(ANGL)=417.763 | | E(DIHE)=0.000 E(IMPR)=87.150 E(VDW )=-207.323 E(ELEC)=-128.150 | | E(CDIH)=8.400 E(NOE )=101.910 E(PLAN)=19.029 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -HO2'" and "A -10 -CYT -O5' " only 1.49 A apart %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.46 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.47 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.43 A apart NBONDS: found 65746 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.34 A apart NBONDS: found 65799 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.37 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.46 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.45 A apart NBONDS: found 65846 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.45 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.46 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.41 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.49 A apart NBONDS: found 65884 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.44 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.44 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.38 A apart NBONDS: found 65887 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.44 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.44 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.34 A apart NBONDS: found 65911 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.49 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.44 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.33 A apart NBONDS: found 65952 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.37 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.40 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.35 A apart NBONDS: found 65959 intra-atom interactions --------------- step= 11750 at 5.87500 ps -------------------------------- | E(kin)+E(total)=1121.254 E(kin)=598.177 temperature=296.422 | | Etotal =523.076 grad(E)=65.441 E(BOND)=210.381 E(ANGL)=410.814 | | E(DIHE)=0.000 E(IMPR)=97.056 E(VDW )=-207.563 E(ELEC)=-135.751 | | E(CDIH)=14.792 E(NOE )=113.848 E(PLAN)=19.499 | ------------------------------------------------------------------------------- %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.33 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.36 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.50 A apart %atoms "A -12 -URI -O4 " and "A -14 -ADE -H61 " only 1.41 A apart NBONDS: found 65968 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.43 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.46 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.37 A apart %atoms "A -12 -URI -O4 " and "A -14 -ADE -H61 " only 1.47 A apart NBONDS: found 65868 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.49 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.40 A apart NBONDS: found 65803 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.47 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.49 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.46 A apart NBONDS: found 65786 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -O5' " only 1.48 A apart %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.33 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.35 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.47 A apart NBONDS: found 65656 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -O5' " only 1.48 A apart %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.28 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.38 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.49 A apart NBONDS: found 65562 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.43 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.39 A apart NBONDS: found 65503 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.39 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.41 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.49 A apart NBONDS: found 65524 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -O5' " only 1.49 A apart %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.37 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.39 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.49 A apart NBONDS: found 65559 intra-atom interactions --------------- step= 12000 at 6.00000 ps -------------------------------- | E(kin)+E(total)=1123.937 E(kin)=603.215 temperature=298.919 | | Etotal =520.722 grad(E)=65.856 E(BOND)=205.589 E(ANGL)=430.469 | | E(DIHE)=0.000 E(IMPR)=99.183 E(VDW )=-194.299 E(ELEC)=-145.308 | | E(CDIH)=18.698 E(NOE )=86.205 E(PLAN)=20.184 | ------------------------------------------------------------------------------- %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.31 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.41 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.44 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.47 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.47 A apart NBONDS: found 65612 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.27 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.41 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.47 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.50 A apart NBONDS: found 65630 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -O5' " only 1.45 A apart %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.39 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.38 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.44 A apart %atoms "A -12 -URI -O4 " and "A -14 -ADE -H61 " only 1.48 A apart NBONDS: found 65660 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -O5' " only 1.44 A apart %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.44 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.44 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.48 A apart %atoms "A -12 -URI -O4 " and "A -14 -ADE -H61 " only 1.47 A apart NBONDS: found 65699 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.28 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.47 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.47 A apart NBONDS: found 65758 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.38 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.37 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.43 A apart NBONDS: found 65808 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.41 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.42 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.40 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.48 A apart NBONDS: found 65882 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -O5' " only 1.48 A apart %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.38 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.45 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.43 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.43 A apart NBONDS: found 65910 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.38 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.43 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.39 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.49 A apart NBONDS: found 65873 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -O5' " only 1.43 A apart %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.43 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.44 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.39 A apart NBONDS: found 65845 intra-atom interactions --------------- step= 12250 at 6.12500 ps -------------------------------- | E(kin)+E(total)=1135.416 E(kin)=623.916 temperature=309.177 | | Etotal =511.500 grad(E)=64.272 E(BOND)=213.628 E(ANGL)=399.742 | | E(DIHE)=0.000 E(IMPR)=94.776 E(VDW )=-193.302 E(ELEC)=-142.641 | | E(CDIH)=17.072 E(NOE )=104.170 E(PLAN)=18.056 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -HO2'" and "A -10 -CYT -O5' " only 1.49 A apart %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.43 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.50 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.37 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.47 A apart NBONDS: found 65845 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.42 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.44 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.40 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.39 A apart NBONDS: found 65781 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.46 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.47 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.37 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.42 A apart NBONDS: found 65688 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.39 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.43 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.44 A apart %atoms "A -13 -ADE -HO2'" and "A -14 -ADE -H5' " only 1.42 A apart NBONDS: found 65584 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -O5' " only 1.44 A apart %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.36 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.45 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.42 A apart NBONDS: found 65497 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -O5' " only 1.46 A apart %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.35 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.43 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.41 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.47 A apart NBONDS: found 65334 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.35 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.43 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.42 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.48 A apart NBONDS: found 65278 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.43 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.43 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.41 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.49 A apart NBONDS: found 65241 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.45 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.38 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.37 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.48 A apart NBONDS: found 65146 intra-atom interactions --------------- step= 12500 at 6.25000 ps -------------------------------- | E(kin)+E(total)=1125.236 E(kin)=599.715 temperature=297.184 | | Etotal =525.521 grad(E)=64.428 E(BOND)=208.476 E(ANGL)=417.231 | | E(DIHE)=0.000 E(IMPR)=94.564 E(VDW )=-191.566 E(ELEC)=-126.964 | | E(CDIH)=13.589 E(NOE )=91.798 E(PLAN)=18.394 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=1131.860 E(kin)=605.454 temperature=300.028 | | Etotal =526.406 grad(E)=65.464 E(BOND)=217.168 E(ANGL)=424.025 | | E(DIHE)=0.000 E(IMPR)=91.801 E(VDW )=-204.377 E(ELEC)=-137.760 | | E(CDIH)=11.020 E(NOE )=104.751 E(PLAN)=19.778 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=9.888 E(kin)=11.901 temperature=5.897 | | Etotal =15.027 grad(E)=1.342 E(BOND)=10.183 E(ANGL)=13.936 | | E(DIHE)=0.000 E(IMPR)=6.847 E(VDW )=8.236 E(ELEC)=6.036 | | E(CDIH)=3.270 E(NOE )=10.199 E(PLAN)=1.905 | ------------------------------------------------------------------------------- --------------- averages for last 12500 steps ----------------------------- | E(kin)+E(total)=1137.522 E(kin)=605.043 temperature=299.824 | | Etotal =532.479 grad(E)=65.920 E(BOND)=216.156 E(ANGL)=419.536 | | E(DIHE)=0.000 E(IMPR)=92.601 E(VDW )=-203.891 E(ELEC)=-132.802 | | E(CDIH)=10.722 E(NOE )=110.900 E(PLAN)=19.257 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 12500 steps ----------------------- | E(kin)+E(total)=21.150 E(kin)=14.874 temperature=7.371 | | Etotal =19.623 grad(E)=1.541 E(BOND)=10.608 E(ANGL)=14.483 | | E(DIHE)=0.000 E(IMPR)=6.963 E(VDW )=8.343 E(ELEC)=7.285 | | E(CDIH)=3.283 E(NOE )=11.218 E(PLAN)=2.330 | ------------------------------------------------------------------------------- %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.43 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.38 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.40 A apart NBONDS: found 65071 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.37 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.37 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.37 A apart NBONDS: found 65043 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -O5' " only 1.50 A apart %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.34 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.40 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.45 A apart NBONDS: found 64976 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -O5' " only 1.46 A apart %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.43 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.40 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.40 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.48 A apart NBONDS: found 64914 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -O5' " only 1.49 A apart %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.49 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.42 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.46 A apart NBONDS: found 64865 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.39 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.43 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.34 A apart NBONDS: found 64843 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.33 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.39 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.46 A apart NBONDS: found 64862 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.35 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.41 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.42 A apart NBONDS: found 64871 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.31 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.41 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.42 A apart %atoms "A -13 -ADE -HO2'" and "A -14 -ADE -H5' " only 1.46 A apart NBONDS: found 64906 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.39 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.46 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.43 A apart NBONDS: found 64986 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.40 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.46 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.43 A apart NBONDS: found 64975 intra-atom interactions --------------- step= 12750 at 6.37500 ps -------------------------------- | E(kin)+E(total)=1129.254 E(kin)=626.124 temperature=310.271 | | Etotal =503.130 grad(E)=62.997 E(BOND)=211.930 E(ANGL)=395.748 | | E(DIHE)=0.000 E(IMPR)=89.127 E(VDW )=-204.584 E(ELEC)=-133.438 | | E(CDIH)=19.986 E(NOE )=101.652 E(PLAN)=22.709 | ------------------------------------------------------------------------------- %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.35 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.42 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.44 A apart NBONDS: found 65019 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.35 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.45 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.38 A apart NBONDS: found 64993 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.44 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.49 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.46 A apart NBONDS: found 64920 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.35 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.49 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.45 A apart NBONDS: found 64837 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.38 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.43 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.41 A apart NBONDS: found 64817 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -O5' " only 1.43 A apart %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.29 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.41 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.47 A apart NBONDS: found 64766 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -O5' " only 1.38 A apart %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.36 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.39 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.45 A apart NBONDS: found 64702 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.48 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.42 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.32 A apart NBONDS: found 64656 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.41 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.37 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.42 A apart NBONDS: found 64709 intra-atom interactions --------------- step= 13000 at 6.50000 ps -------------------------------- | E(kin)+E(total)=1161.238 E(kin)=616.959 temperature=305.729 | | Etotal =544.279 grad(E)=64.612 E(BOND)=224.258 E(ANGL)=411.042 | | E(DIHE)=0.000 E(IMPR)=90.422 E(VDW )=-185.010 E(ELEC)=-128.164 | | E(CDIH)=12.714 E(NOE )=95.604 E(PLAN)=23.413 | ------------------------------------------------------------------------------- %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.41 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.37 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.33 A apart NBONDS: found 64659 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.39 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.46 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.40 A apart NBONDS: found 64721 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.38 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.40 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.38 A apart NBONDS: found 64729 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.47 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.43 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.37 A apart NBONDS: found 64741 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -O5' " only 1.46 A apart %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.39 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.40 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.38 A apart NBONDS: found 64714 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.40 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.44 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.43 A apart NBONDS: found 64678 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.38 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.39 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.46 A apart NBONDS: found 64712 intra-atom interactions --------------- step= 13250 at 6.62500 ps -------------------------------- | E(kin)+E(total)=1144.844 E(kin)=591.529 temperature=293.128 | | Etotal =553.315 grad(E)=67.236 E(BOND)=222.282 E(ANGL)=417.438 | | E(DIHE)=0.000 E(IMPR)=103.501 E(VDW )=-204.334 E(ELEC)=-130.342 | | E(CDIH)=15.119 E(NOE )=108.533 E(PLAN)=21.118 | ------------------------------------------------------------------------------- %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.46 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.44 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.45 A apart NBONDS: found 64596 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.35 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.41 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.38 A apart NBONDS: found 64573 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -O5' " only 1.49 A apart %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.40 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.42 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.34 A apart NBONDS: found 64530 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -O5' " only 1.48 A apart %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.49 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.45 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.34 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.49 A apart NBONDS: found 64567 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.41 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.38 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.38 A apart NBONDS: found 64649 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -O5' " only 1.48 A apart %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.44 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.33 A apart NBONDS: found 64730 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.44 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.40 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.49 A apart NBONDS: found 64846 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.31 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.39 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.48 A apart NBONDS: found 64910 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.40 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.42 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.44 A apart NBONDS: found 64963 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.44 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.43 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.44 A apart NBONDS: found 65079 intra-atom interactions --------------- step= 13500 at 6.75000 ps -------------------------------- | E(kin)+E(total)=1147.446 E(kin)=598.273 temperature=296.469 | | Etotal =549.173 grad(E)=67.429 E(BOND)=228.212 E(ANGL)=417.251 | | E(DIHE)=0.000 E(IMPR)=106.197 E(VDW )=-194.434 E(ELEC)=-138.602 | | E(CDIH)=10.999 E(NOE )=102.996 E(PLAN)=16.554 | ------------------------------------------------------------------------------- %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.41 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.42 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.40 A apart NBONDS: found 65123 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -O5' " only 1.49 A apart %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.49 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.39 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.46 A apart %atoms "A -12 -URI -O4 " and "A -14 -ADE -H61 " only 1.40 A apart NBONDS: found 65212 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -O5' " only 1.46 A apart %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.44 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.38 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.47 A apart %atoms "A -12 -URI -O4 " and "A -14 -ADE -H61 " only 1.36 A apart NBONDS: found 65245 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -O5' " only 1.47 A apart %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.39 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.36 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.37 A apart %atoms "A -12 -URI -O4 " and "A -14 -ADE -H61 " only 1.39 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.50 A apart NBONDS: found 65306 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.42 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.42 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.41 A apart %atoms "A -12 -URI -O4 " and "A -14 -ADE -H61 " only 1.49 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.48 A apart NBONDS: found 65307 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.40 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.43 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.33 A apart NBONDS: found 65351 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.39 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.47 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.40 A apart NBONDS: found 65427 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.42 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.45 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.37 A apart NBONDS: found 65452 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.44 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.48 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.44 A apart NBONDS: found 65452 intra-atom interactions --------------- step= 13750 at 6.87500 ps -------------------------------- | E(kin)+E(total)=1154.156 E(kin)=609.974 temperature=302.268 | | Etotal =544.183 grad(E)=68.325 E(BOND)=224.337 E(ANGL)=407.526 | | E(DIHE)=0.000 E(IMPR)=100.525 E(VDW )=-184.899 E(ELEC)=-133.521 | | E(CDIH)=10.961 E(NOE )=101.770 E(PLAN)=17.484 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -HO2'" and "A -10 -CYT -O5' " only 1.49 A apart %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.49 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.41 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.37 A apart NBONDS: found 65404 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.37 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.47 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.38 A apart NBONDS: found 65381 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.31 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.49 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.37 A apart NBONDS: found 65439 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.36 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.44 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.34 A apart NBONDS: found 65380 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.40 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.42 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.41 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.48 A apart NBONDS: found 65373 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.35 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.39 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.36 A apart NBONDS: found 65375 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.32 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.40 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.49 A apart NBONDS: found 65364 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.35 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.40 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.43 A apart NBONDS: found 65366 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.31 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.39 A apart NBONDS: found 65309 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -O5' " only 1.48 A apart %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.35 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.39 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.48 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.50 A apart NBONDS: found 65344 intra-atom interactions --------------- step= 14000 at 7.00000 ps -------------------------------- | E(kin)+E(total)=1125.032 E(kin)=576.909 temperature=285.883 | | Etotal =548.123 grad(E)=69.956 E(BOND)=241.887 E(ANGL)=421.995 | | E(DIHE)=0.000 E(IMPR)=103.782 E(VDW )=-195.886 E(ELEC)=-141.014 | | E(CDIH)=6.555 E(NOE )=93.193 E(PLAN)=17.611 | ------------------------------------------------------------------------------- %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.36 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.40 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.49 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.49 A apart NBONDS: found 65357 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.30 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.36 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.48 A apart %atoms "A -12 -URI -O4 " and "A -14 -ADE -H61 " only 1.50 A apart NBONDS: found 65355 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.26 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.32 A apart %atoms "A -12 -URI -O4 " and "A -14 -ADE -H61 " only 1.47 A apart NBONDS: found 65341 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -O5' " only 1.49 A apart %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.36 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.42 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.45 A apart NBONDS: found 65353 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -O5' " only 1.49 A apart %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.36 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.37 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.42 A apart NBONDS: found 65228 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -O5' " only 1.50 A apart %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.34 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.44 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.40 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.48 A apart NBONDS: found 65186 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.34 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.41 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.47 A apart NBONDS: found 65147 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.36 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.48 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.40 A apart NBONDS: found 65230 intra-atom interactions --------------- step= 14250 at 7.12500 ps -------------------------------- | E(kin)+E(total)=1153.668 E(kin)=630.513 temperature=312.446 | | Etotal =523.156 grad(E)=64.354 E(BOND)=225.562 E(ANGL)=404.110 | | E(DIHE)=0.000 E(IMPR)=97.943 E(VDW )=-215.749 E(ELEC)=-138.802 | | E(CDIH)=10.443 E(NOE )=123.972 E(PLAN)=15.677 | ------------------------------------------------------------------------------- %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.40 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.40 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.40 A apart NBONDS: found 65391 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.44 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.45 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.38 A apart NBONDS: found 65464 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.45 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.49 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.35 A apart NBONDS: found 65515 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.44 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.36 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.34 A apart NBONDS: found 65533 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.39 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.34 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.39 A apart NBONDS: found 65638 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.45 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.34 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.38 A apart NBONDS: found 65618 intra-atom interactions --------------- step= 14500 at 7.25000 ps -------------------------------- | E(kin)+E(total)=1134.980 E(kin)=615.854 temperature=305.181 | | Etotal =519.126 grad(E)=64.398 E(BOND)=233.804 E(ANGL)=407.464 | | E(DIHE)=0.000 E(IMPR)=84.613 E(VDW )=-209.917 E(ELEC)=-133.150 | | E(CDIH)=10.528 E(NOE )=110.000 E(PLAN)=15.783 | ------------------------------------------------------------------------------- %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.40 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.38 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.47 A apart NBONDS: found 65680 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -O5' " only 1.44 A apart %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.39 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.36 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.48 A apart NBONDS: found 65844 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.43 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.34 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.48 A apart NBONDS: found 65962 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -O5' " only 1.46 A apart %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.42 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.31 A apart NBONDS: found 66022 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.38 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.43 A apart NBONDS: found 66096 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.38 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.48 A apart NBONDS: found 66184 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -O5' " only 1.49 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.48 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.46 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.49 A apart NBONDS: found 66245 intra-atom interactions --------------- step= 14750 at 7.37500 ps -------------------------------- | E(kin)+E(total)=1149.701 E(kin)=595.016 temperature=294.855 | | Etotal =554.685 grad(E)=68.188 E(BOND)=234.162 E(ANGL)=429.924 | | E(DIHE)=0.000 E(IMPR)=97.023 E(VDW )=-207.691 E(ELEC)=-131.825 | | E(CDIH)=12.559 E(NOE )=103.946 E(PLAN)=16.587 | ------------------------------------------------------------------------------- %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.43 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.38 A apart NBONDS: found 66266 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.44 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.39 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.45 A apart NBONDS: found 66327 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.32 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.35 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.43 A apart NBONDS: found 66271 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.38 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.34 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.44 A apart NBONDS: found 66256 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.46 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.47 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.35 A apart NBONDS: found 66223 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.47 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.43 A apart NBONDS: found 66233 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -O5' " only 1.45 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.50 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.39 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.49 A apart NBONDS: found 66207 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.45 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.41 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.45 A apart NBONDS: found 66228 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -O5' " only 1.47 A apart %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.37 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.37 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.44 A apart NBONDS: found 66252 intra-atom interactions --------------- step= 15000 at 7.50000 ps -------------------------------- | E(kin)+E(total)=1131.248 E(kin)=609.497 temperature=302.031 | | Etotal =521.751 grad(E)=63.596 E(BOND)=229.621 E(ANGL)=403.182 | | E(DIHE)=0.000 E(IMPR)=93.895 E(VDW )=-193.580 E(ELEC)=-131.677 | | E(CDIH)=16.745 E(NOE )=83.919 E(PLAN)=19.646 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=1141.088 E(kin)=605.461 temperature=300.031 | | Etotal =535.627 grad(E)=66.263 E(BOND)=222.786 E(ANGL)=419.649 | | E(DIHE)=0.000 E(IMPR)=94.862 E(VDW )=-199.633 E(ELEC)=-133.497 | | E(CDIH)=11.026 E(NOE )=102.303 E(PLAN)=18.131 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=10.196 E(kin)=12.891 temperature=6.388 | | Etotal =15.917 grad(E)=1.435 E(BOND)=10.555 E(ANGL)=13.625 | | E(DIHE)=0.000 E(IMPR)=6.629 E(VDW )=9.040 E(ELEC)=4.816 | | E(CDIH)=3.599 E(NOE )=9.403 E(PLAN)=2.281 | ------------------------------------------------------------------------------- --------------- averages for last 15000 steps ----------------------------- | E(kin)+E(total)=1138.117 E(kin)=605.112 temperature=299.859 | | Etotal =533.004 grad(E)=65.977 E(BOND)=217.261 E(ANGL)=419.555 | | E(DIHE)=0.000 E(IMPR)=92.978 E(VDW )=-203.181 E(ELEC)=-132.918 | | E(CDIH)=10.773 E(NOE )=109.467 E(PLAN)=19.070 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 15000 steps ----------------------- | E(kin)+E(total)=19.796 E(kin)=14.563 temperature=7.217 | | Etotal =19.092 grad(E)=1.529 E(BOND)=10.884 E(ANGL)=14.344 | | E(DIHE)=0.000 E(IMPR)=6.960 E(VDW )=8.611 E(ELEC)=6.939 | | E(CDIH)=3.340 E(NOE )=11.396 E(PLAN)=2.360 | ------------------------------------------------------------------------------- %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.33 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.31 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.42 A apart NBONDS: found 66251 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.37 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.34 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.42 A apart NBONDS: found 66263 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.43 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.34 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.36 A apart NBONDS: found 66289 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -O5' " only 1.40 A apart %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.50 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.32 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.41 A apart NBONDS: found 66294 intra-atom interactions %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.37 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.42 A apart NBONDS: found 66300 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.39 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.45 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.45 A apart NBONDS: found 66329 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.39 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.49 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.47 A apart %atoms "A -12 -URI -O4 " and "A -14 -ADE -H61 " only 1.49 A apart NBONDS: found 66356 intra-atom interactions --------------- step= 15250 at 7.62500 ps -------------------------------- | E(kin)+E(total)=1138.903 E(kin)=591.309 temperature=293.018 | | Etotal =547.594 grad(E)=67.838 E(BOND)=221.142 E(ANGL)=451.717 | | E(DIHE)=0.000 E(IMPR)=101.587 E(VDW )=-223.414 E(ELEC)=-133.330 | | E(CDIH)=8.564 E(NOE )=100.686 E(PLAN)=20.641 | ------------------------------------------------------------------------------- %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.37 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.42 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.49 A apart NBONDS: found 66310 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.41 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.40 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.49 A apart NBONDS: found 66246 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.41 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.47 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.42 A apart %atoms "A -12 -URI -O4 " and "A -14 -ADE -H61 " only 1.50 A apart NBONDS: found 66143 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.38 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.47 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.41 A apart NBONDS: found 66094 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.42 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.49 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.44 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.47 A apart NBONDS: found 66015 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.36 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.41 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.47 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.46 A apart NBONDS: found 65984 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.34 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.39 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.47 A apart NBONDS: found 65986 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.36 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.46 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.42 A apart NBONDS: found 65960 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -O5' " only 1.49 A apart %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.39 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.44 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.46 A apart NBONDS: found 65898 intra-atom interactions --------------- step= 15500 at 7.75000 ps -------------------------------- | E(kin)+E(total)=1126.672 E(kin)=599.671 temperature=297.162 | | Etotal =527.000 grad(E)=67.153 E(BOND)=235.229 E(ANGL)=411.378 | | E(DIHE)=0.000 E(IMPR)=99.608 E(VDW )=-199.890 E(ELEC)=-140.520 | | E(CDIH)=11.095 E(NOE )=88.315 E(PLAN)=21.785 | ------------------------------------------------------------------------------- %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.38 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.43 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.41 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.48 A apart NBONDS: found 65889 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.36 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.41 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.38 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.46 A apart NBONDS: found 65816 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.41 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.38 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.37 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.50 A apart NBONDS: found 65816 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.36 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.31 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.39 A apart NBONDS: found 65835 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.42 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.37 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.43 A apart NBONDS: found 65804 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.39 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.35 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.49 A apart NBONDS: found 65834 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.34 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.41 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.47 A apart %atoms "A -12 -URI -O4 " and "A -14 -ADE -H61 " only 1.38 A apart NBONDS: found 65833 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.28 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.46 A apart %atoms "A -12 -URI -O4 " and "A -14 -ADE -H61 " only 1.42 A apart NBONDS: found 65856 intra-atom interactions %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.45 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.45 A apart %atoms "A -12 -URI -O4 " and "A -14 -ADE -H61 " only 1.41 A apart NBONDS: found 65922 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.37 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.41 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.49 A apart NBONDS: found 66085 intra-atom interactions --------------- step= 15750 at 7.87500 ps -------------------------------- | E(kin)+E(total)=1128.192 E(kin)=605.217 temperature=299.910 | | Etotal =522.975 grad(E)=65.658 E(BOND)=226.788 E(ANGL)=413.235 | | E(DIHE)=0.000 E(IMPR)=90.775 E(VDW )=-209.384 E(ELEC)=-135.835 | | E(CDIH)=12.155 E(NOE )=110.367 E(PLAN)=14.873 | ------------------------------------------------------------------------------- %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.40 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.43 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.36 A apart NBONDS: found 66206 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.38 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.41 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.36 A apart NBONDS: found 66309 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.43 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.36 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.37 A apart %atoms "A -11 -ADE -HO2'" and "A -12 -URI -H5' " only 1.47 A apart %atoms "A -12 -URI -O4 " and "A -14 -ADE -H61 " only 1.48 A apart NBONDS: found 66452 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.33 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.30 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.35 A apart NBONDS: found 66519 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.33 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.31 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.42 A apart %atoms "A -13 -ADE -HO2'" and "A -14 -ADE -H5' " only 1.47 A apart NBONDS: found 66582 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -O5' " only 1.48 A apart %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.34 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.36 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.37 A apart NBONDS: found 66578 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.37 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.37 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.48 A apart NBONDS: found 66586 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.38 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.47 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.45 A apart NBONDS: found 66547 intra-atom interactions --------------- step= 16000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=1130.038 E(kin)=609.977 temperature=302.269 | | Etotal =520.061 grad(E)=65.346 E(BOND)=224.927 E(ANGL)=410.471 | | E(DIHE)=0.000 E(IMPR)=93.170 E(VDW )=-206.460 E(ELEC)=-138.459 | | E(CDIH)=11.917 E(NOE )=105.209 E(PLAN)=19.286 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -HO2'" and "A -10 -CYT -O5' " only 1.49 A apart %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.33 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.45 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.41 A apart NBONDS: found 66582 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.35 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.35 A apart %atoms "A -12 -URI -O4 " and "A -14 -ADE -H61 " only 1.50 A apart NBONDS: found 66531 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -O5' " only 1.48 A apart %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.33 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.40 A apart %atoms "A -12 -URI -O4 " and "A -14 -ADE -H61 " only 1.48 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.48 A apart NBONDS: found 66548 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.30 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.41 A apart NBONDS: found 66564 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.44 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.41 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.43 A apart NBONDS: found 66558 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.40 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.38 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.36 A apart NBONDS: found 66564 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.42 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.40 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.38 A apart %atoms "A -12 -URI -O4 " and "A -14 -ADE -H61 " only 1.50 A apart NBONDS: found 66573 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -O5' " only 1.46 A apart %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.40 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.40 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.43 A apart NBONDS: found 66555 intra-atom interactions --------------- step= 16250 at 8.12500 ps -------------------------------- | E(kin)+E(total)=1128.435 E(kin)=611.321 temperature=302.935 | | Etotal =517.114 grad(E)=64.273 E(BOND)=217.931 E(ANGL)=438.691 | | E(DIHE)=0.000 E(IMPR)=84.796 E(VDW )=-202.989 E(ELEC)=-143.894 | | E(CDIH)=12.649 E(NOE )=88.130 E(PLAN)=21.802 | ------------------------------------------------------------------------------- %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.38 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.36 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.37 A apart NBONDS: found 66570 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.38 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.36 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.47 A apart NBONDS: found 66566 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.34 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.32 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.45 A apart NBONDS: found 66546 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.36 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.41 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.49 A apart %atoms "A -12 -URI -O4 " and "A -14 -ADE -H61 " only 1.50 A apart NBONDS: found 66573 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -O5' " only 1.44 A apart %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.34 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.41 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.42 A apart NBONDS: found 66501 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.40 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.47 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.42 A apart NBONDS: found 66388 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.39 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.48 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.41 A apart %atoms "A -12 -URI -O4 " and "A -14 -ADE -H61 " only 1.47 A apart NBONDS: found 66313 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -O5' " only 1.47 A apart %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.37 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.47 A apart %atoms "A -12 -URI -O4 " and "A -14 -ADE -H61 " only 1.37 A apart NBONDS: found 66227 intra-atom interactions --------------- step= 16500 at 8.25000 ps -------------------------------- | E(kin)+E(total)=1141.809 E(kin)=585.858 temperature=290.317 | | Etotal =555.951 grad(E)=67.823 E(BOND)=237.947 E(ANGL)=425.733 | | E(DIHE)=0.000 E(IMPR)=95.189 E(VDW )=-210.829 E(ELEC)=-141.867 | | E(CDIH)=15.593 E(NOE )=115.364 E(PLAN)=18.822 | ------------------------------------------------------------------------------- %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.35 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.45 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.41 A apart %atoms "A -12 -URI -O4 " and "A -14 -ADE -H61 " only 1.46 A apart NBONDS: found 66115 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.39 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.34 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.42 A apart NBONDS: found 66086 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.46 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.44 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.32 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.49 A apart NBONDS: found 66082 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -O5' " only 1.46 A apart %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.38 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.43 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.40 A apart NBONDS: found 66061 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.38 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.37 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.40 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.46 A apart NBONDS: found 66042 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.38 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.40 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.36 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.47 A apart NBONDS: found 66028 intra-atom interactions --------------- step= 16750 at 8.37500 ps -------------------------------- | E(kin)+E(total)=1139.915 E(kin)=601.545 temperature=298.091 | | Etotal =538.370 grad(E)=65.517 E(BOND)=212.536 E(ANGL)=431.595 | | E(DIHE)=0.000 E(IMPR)=94.974 E(VDW )=-207.933 E(ELEC)=-137.419 | | E(CDIH)=16.863 E(NOE )=105.497 E(PLAN)=22.258 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -HO2'" and "A -10 -CYT -O5' " only 1.47 A apart %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.31 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.37 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.37 A apart NBONDS: found 66031 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -O5' " only 1.46 A apart %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.45 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.32 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.39 A apart NBONDS: found 66036 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.41 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.38 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.34 A apart NBONDS: found 66058 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.28 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.39 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.46 A apart NBONDS: found 66165 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.38 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.39 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.40 A apart NBONDS: found 66261 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.42 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.43 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.39 A apart NBONDS: found 66309 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.41 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.48 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.39 A apart NBONDS: found 66347 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.39 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.43 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.43 A apart NBONDS: found 66410 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.47 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.40 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.42 A apart NBONDS: found 66478 intra-atom interactions --------------- step= 17000 at 8.50000 ps -------------------------------- | E(kin)+E(total)=1140.598 E(kin)=614.711 temperature=304.615 | | Etotal =525.887 grad(E)=65.250 E(BOND)=219.551 E(ANGL)=417.383 | | E(DIHE)=0.000 E(IMPR)=83.271 E(VDW )=-205.857 E(ELEC)=-135.952 | | E(CDIH)=12.755 E(NOE )=114.083 E(PLAN)=20.653 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -HO2'" and "A -10 -CYT -O5' " only 1.49 A apart %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.35 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.40 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.40 A apart NBONDS: found 66458 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -O5' " only 1.47 A apart %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.30 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.37 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.36 A apart NBONDS: found 66450 intra-atom interactions %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.34 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.31 A apart NBONDS: found 66522 intra-atom interactions %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.36 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.42 A apart NBONDS: found 66587 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -O5' " only 1.49 A apart %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.35 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.42 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.46 A apart %atoms "A -12 -URI -O4 " and "A -14 -ADE -H61 " only 1.45 A apart NBONDS: found 66604 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.29 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.43 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.47 A apart NBONDS: found 66583 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -O5' " only 1.39 A apart %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.39 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.47 A apart NBONDS: found 66545 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.32 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.45 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.46 A apart NBONDS: found 66601 intra-atom interactions --------------- step= 17250 at 8.62500 ps -------------------------------- | E(kin)+E(total)=1134.027 E(kin)=620.614 temperature=307.541 | | Etotal =513.413 grad(E)=66.367 E(BOND)=218.910 E(ANGL)=422.833 | | E(DIHE)=0.000 E(IMPR)=87.768 E(VDW )=-215.178 E(ELEC)=-140.014 | | E(CDIH)=16.152 E(NOE )=102.874 E(PLAN)=20.068 | ------------------------------------------------------------------------------- %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.37 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.35 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.42 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.49 A apart NBONDS: found 66633 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.35 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.32 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.42 A apart %atoms "A -12 -URI -O4 " and "A -14 -ADE -H61 " only 1.50 A apart NBONDS: found 66696 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -O5' " only 1.48 A apart %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.42 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.36 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.40 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.48 A apart NBONDS: found 66717 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -O5' " only 1.46 A apart %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.32 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.45 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.40 A apart NBONDS: found 66778 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.34 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.37 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.40 A apart NBONDS: found 66801 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.49 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.33 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.37 A apart NBONDS: found 66761 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -O5' " only 1.47 A apart %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.41 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.39 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.32 A apart %atoms "A -12 -URI -O4 " and "A -14 -ADE -H61 " only 1.49 A apart NBONDS: found 66725 intra-atom interactions --------------- step= 17500 at 8.75000 ps -------------------------------- | E(kin)+E(total)=1138.795 E(kin)=609.973 temperature=302.267 | | Etotal =528.822 grad(E)=64.995 E(BOND)=223.922 E(ANGL)=441.958 | | E(DIHE)=0.000 E(IMPR)=89.854 E(VDW )=-203.183 E(ELEC)=-148.392 | | E(CDIH)=14.522 E(NOE )=91.104 E(PLAN)=19.036 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=1130.881 E(kin)=605.444 temperature=300.023 | | Etotal =525.437 grad(E)=66.090 E(BOND)=223.100 E(ANGL)=424.482 | | E(DIHE)=0.000 E(IMPR)=91.874 E(VDW )=-208.504 E(ELEC)=-138.489 | | E(CDIH)=10.876 E(NOE )=103.145 E(PLAN)=18.952 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=8.664 E(kin)=12.331 temperature=6.110 | | Etotal =14.581 grad(E)=1.322 E(BOND)=10.185 E(ANGL)=14.451 | | E(DIHE)=0.000 E(IMPR)=5.861 E(VDW )=8.656 E(ELEC)=4.727 | | E(CDIH)=3.123 E(NOE )=9.680 E(PLAN)=1.911 | ------------------------------------------------------------------------------- --------------- averages for last 17500 steps ----------------------------- | E(kin)+E(total)=1137.083 E(kin)=605.160 temperature=299.882 | | Etotal =531.923 grad(E)=65.993 E(BOND)=218.095 E(ANGL)=420.259 | | E(DIHE)=0.000 E(IMPR)=92.820 E(VDW )=-203.942 E(ELEC)=-133.714 | | E(CDIH)=10.788 E(NOE )=108.564 E(PLAN)=19.053 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 17500 steps ----------------------- | E(kin)+E(total)=18.789 E(kin)=14.266 temperature=7.070 | | Etotal =18.703 grad(E)=1.502 E(BOND)=10.978 E(ANGL)=14.462 | | E(DIHE)=0.000 E(IMPR)=6.825 E(VDW )=8.816 E(ELEC)=6.948 | | E(CDIH)=3.310 E(NOE )=11.384 E(PLAN)=2.301 | ------------------------------------------------------------------------------- %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.37 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.43 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.36 A apart NBONDS: found 66726 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.43 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.41 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.39 A apart NBONDS: found 66752 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.40 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.28 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.39 A apart %atoms "A -12 -URI -O4 " and "A -14 -ADE -H61 " only 1.45 A apart NBONDS: found 66739 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.43 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.45 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.39 A apart %atoms "A -12 -URI -O4 " and "A -14 -ADE -H61 " only 1.31 A apart NBONDS: found 66714 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -O5' " only 1.49 A apart %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.45 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.47 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.44 A apart %atoms "A -12 -URI -O4 " and "A -14 -ADE -H61 " only 1.40 A apart NBONDS: found 66629 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.39 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.49 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.47 A apart %atoms "A -12 -URI -O4 " and "A -14 -ADE -H61 " only 1.49 A apart NBONDS: found 66586 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -O5' " only 1.50 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.48 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.48 A apart NBONDS: found 66478 intra-atom interactions --------------- step= 17750 at 8.87500 ps -------------------------------- | E(kin)+E(total)=1130.951 E(kin)=602.554 temperature=298.591 | | Etotal =528.397 grad(E)=67.522 E(BOND)=226.432 E(ANGL)=444.334 | | E(DIHE)=0.000 E(IMPR)=91.825 E(VDW )=-212.717 E(ELEC)=-140.828 | | E(CDIH)=11.419 E(NOE )=91.751 E(PLAN)=16.182 | ------------------------------------------------------------------------------- %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.41 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.41 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.39 A apart NBONDS: found 66392 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -O5' " only 1.46 A apart %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.43 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.39 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.45 A apart NBONDS: found 66317 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.35 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.39 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.48 A apart NBONDS: found 66243 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -O5' " only 1.46 A apart %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.39 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.44 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.47 A apart NBONDS: found 66167 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.37 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.40 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.46 A apart NBONDS: found 66180 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.41 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.46 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.46 A apart NBONDS: found 66153 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.43 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.44 A apart NBONDS: found 66117 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.40 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.41 A apart NBONDS: found 66196 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.36 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.40 A apart NBONDS: found 66224 intra-atom interactions --------------- step= 18000 at 9.00000 ps -------------------------------- | E(kin)+E(total)=1120.830 E(kin)=619.408 temperature=306.943 | | Etotal =501.422 grad(E)=65.404 E(BOND)=222.200 E(ANGL)=420.262 | | E(DIHE)=0.000 E(IMPR)=83.257 E(VDW )=-223.628 E(ELEC)=-137.616 | | E(CDIH)=11.270 E(NOE )=108.153 E(PLAN)=17.524 | ------------------------------------------------------------------------------- %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.30 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.38 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.44 A apart NBONDS: found 66248 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.45 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.40 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.41 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.46 A apart NBONDS: found 66317 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.43 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.42 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.39 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.47 A apart NBONDS: found 66276 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.39 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.47 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.38 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.48 A apart NBONDS: found 66244 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.36 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.47 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.42 A apart NBONDS: found 66180 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.45 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.47 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.46 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.48 A apart NBONDS: found 66185 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.34 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.37 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.43 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.50 A apart NBONDS: found 66179 intra-atom interactions --------------- step= 18250 at 9.12500 ps -------------------------------- | E(kin)+E(total)=1132.214 E(kin)=610.654 temperature=302.605 | | Etotal =521.560 grad(E)=64.767 E(BOND)=211.860 E(ANGL)=413.749 | | E(DIHE)=0.000 E(IMPR)=100.487 E(VDW )=-206.375 E(ELEC)=-130.491 | | E(CDIH)=8.054 E(NOE )=106.262 E(PLAN)=18.014 | ------------------------------------------------------------------------------- %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.38 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.43 A apart NBONDS: found 66174 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.41 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.36 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.35 A apart NBONDS: found 66252 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.41 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.41 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.39 A apart NBONDS: found 66265 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -O5' " only 1.47 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.40 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.47 A apart NBONDS: found 66232 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.37 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.40 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.44 A apart NBONDS: found 66283 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.38 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.46 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.50 A apart NBONDS: found 66335 intra-atom interactions --------------- step= 18500 at 9.25000 ps -------------------------------- | E(kin)+E(total)=1122.814 E(kin)=583.439 temperature=289.118 | | Etotal =539.376 grad(E)=67.671 E(BOND)=213.313 E(ANGL)=453.966 | | E(DIHE)=0.000 E(IMPR)=80.118 E(VDW )=-203.520 E(ELEC)=-140.847 | | E(CDIH)=8.244 E(NOE )=108.936 E(PLAN)=19.166 | ------------------------------------------------------------------------------- %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.38 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.40 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.43 A apart NBONDS: found 66391 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -O5' " only 1.50 A apart %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.44 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.35 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.47 A apart NBONDS: found 66522 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -O5' " only 1.49 A apart %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.34 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.39 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.37 A apart NBONDS: found 66602 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.47 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.46 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.39 A apart NBONDS: found 66725 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.33 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.49 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.47 A apart NBONDS: found 66746 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.33 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.45 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.47 A apart NBONDS: found 66628 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -O5' " only 1.43 A apart %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.28 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.38 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.45 A apart NBONDS: found 66541 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -O5' " only 1.42 A apart %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.42 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.43 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.42 A apart NBONDS: found 66438 intra-atom interactions --------------- step= 18750 at 9.37500 ps -------------------------------- | E(kin)+E(total)=1118.654 E(kin)=605.757 temperature=300.178 | | Etotal =512.897 grad(E)=64.011 E(BOND)=236.489 E(ANGL)=416.033 | | E(DIHE)=0.000 E(IMPR)=78.361 E(VDW )=-206.971 E(ELEC)=-133.344 | | E(CDIH)=14.672 E(NOE )=87.579 E(PLAN)=20.078 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -HO2'" and "A -10 -CYT -O5' " only 1.49 A apart %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.45 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.44 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.40 A apart NBONDS: found 66372 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.42 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.42 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.41 A apart %atoms "A -12 -URI -O4 " and "A -14 -ADE -H61 " only 1.47 A apart NBONDS: found 66268 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.33 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.39 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.47 A apart NBONDS: found 66110 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -O5' " only 1.49 A apart %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.38 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.33 A apart NBONDS: found 65922 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.41 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.41 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.49 A apart NBONDS: found 65829 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.47 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.45 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.43 A apart NBONDS: found 65721 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.48 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.45 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.37 A apart NBONDS: found 65713 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.46 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.44 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.36 A apart NBONDS: found 65634 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.43 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.34 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.33 A apart NBONDS: found 65621 intra-atom interactions --------------- step= 19000 at 9.50000 ps -------------------------------- | E(kin)+E(total)=1125.112 E(kin)=600.032 temperature=297.341 | | Etotal =525.079 grad(E)=65.514 E(BOND)=239.553 E(ANGL)=415.925 | | E(DIHE)=0.000 E(IMPR)=76.356 E(VDW )=-215.753 E(ELEC)=-135.194 | | E(CDIH)=9.872 E(NOE )=114.576 E(PLAN)=19.744 | ------------------------------------------------------------------------------- %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.43 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.33 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.39 A apart NBONDS: found 65649 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.42 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.38 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.35 A apart NBONDS: found 65783 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.38 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.37 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.40 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.45 A apart NBONDS: found 65832 intra-atom interactions %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.38 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.37 A apart NBONDS: found 65891 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.32 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.49 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.37 A apart NBONDS: found 65898 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -O5' " only 1.50 A apart %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.34 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.46 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.38 A apart NBONDS: found 65915 intra-atom interactions --------------- step= 19250 at 9.62500 ps -------------------------------- | E(kin)+E(total)=1143.033 E(kin)=603.367 temperature=298.994 | | Etotal =539.666 grad(E)=66.545 E(BOND)=220.238 E(ANGL)=437.818 | | E(DIHE)=0.000 E(IMPR)=95.007 E(VDW )=-209.534 E(ELEC)=-138.646 | | E(CDIH)=12.803 E(NOE )=104.865 E(PLAN)=17.113 | ------------------------------------------------------------------------------- %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.38 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.38 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.47 A apart NBONDS: found 65814 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -O5' " only 1.46 A apart %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.37 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.43 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.37 A apart NBONDS: found 65711 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.38 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.48 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.40 A apart NBONDS: found 65662 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.36 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.43 A apart NBONDS: found 65604 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.32 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.38 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.40 A apart NBONDS: found 65463 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.42 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.39 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.44 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.49 A apart NBONDS: found 65409 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.42 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.37 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.38 A apart NBONDS: found 65289 intra-atom interactions --------------- step= 19500 at 9.75000 ps -------------------------------- | E(kin)+E(total)=1143.864 E(kin)=592.082 temperature=293.402 | | Etotal =551.781 grad(E)=68.288 E(BOND)=232.284 E(ANGL)=427.027 | | E(DIHE)=0.000 E(IMPR)=92.146 E(VDW )=-202.380 E(ELEC)=-127.105 | | E(CDIH)=12.101 E(NOE )=97.937 E(PLAN)=19.771 | ------------------------------------------------------------------------------- %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.41 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.44 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.44 A apart NBONDS: found 65205 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -O5' " only 1.50 A apart %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.36 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.39 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.40 A apart NBONDS: found 65195 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.50 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.39 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.50 A apart NBONDS: found 65214 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.43 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.33 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.47 A apart NBONDS: found 65151 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.44 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.46 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.40 A apart NBONDS: found 65219 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -O5' " only 1.47 A apart %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.32 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.47 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.40 A apart NBONDS: found 65303 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.41 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.39 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.34 A apart %atoms "A -12 -URI -O4 " and "A -14 -ADE -H61 " only 1.45 A apart NBONDS: found 65362 intra-atom interactions --------------- step= 19750 at 9.87500 ps -------------------------------- | E(kin)+E(total)=1139.471 E(kin)=612.425 temperature=303.482 | | Etotal =527.046 grad(E)=65.925 E(BOND)=229.873 E(ANGL)=397.990 | | E(DIHE)=0.000 E(IMPR)=103.962 E(VDW )=-202.423 E(ELEC)=-134.352 | | E(CDIH)=13.492 E(NOE )=100.968 E(PLAN)=17.535 | ------------------------------------------------------------------------------- %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.42 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.38 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.46 A apart %atoms "A -12 -URI -O4 " and "A -14 -ADE -H61 " only 1.42 A apart NBONDS: found 65344 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.39 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.45 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.40 A apart %atoms "A -12 -URI -O4 " and "A -14 -ADE -H61 " only 1.48 A apart NBONDS: found 65303 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.41 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.48 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.46 A apart %atoms "A -12 -URI -O4 " and "A -14 -ADE -H61 " only 1.45 A apart NBONDS: found 65236 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.38 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.41 A apart %atoms "A -12 -URI -O4 " and "A -14 -ADE -H61 " only 1.46 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.49 A apart NBONDS: found 65138 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.48 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.37 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.37 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.41 A apart NBONDS: found 65070 intra-atom interactions --------------- step= 20000 at 10.00000 ps -------------------------------- | E(kin)+E(total)=1143.174 E(kin)=605.676 temperature=300.138 | | Etotal =537.497 grad(E)=66.159 E(BOND)=232.506 E(ANGL)=416.286 | | E(DIHE)=0.000 E(IMPR)=99.669 E(VDW )=-204.440 E(ELEC)=-136.573 | | E(CDIH)=11.231 E(NOE )=102.532 E(PLAN)=16.287 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=1132.833 E(kin)=605.459 temperature=300.030 | | Etotal =527.373 grad(E)=65.967 E(BOND)=220.856 E(ANGL)=426.963 | | E(DIHE)=0.000 E(IMPR)=91.868 E(VDW )=-206.158 E(ELEC)=-136.572 | | E(CDIH)=11.097 E(NOE )=100.753 E(PLAN)=18.566 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=9.160 E(kin)=12.450 temperature=6.169 | | Etotal =14.974 grad(E)=1.420 E(BOND)=10.101 E(ANGL)=14.089 | | E(DIHE)=0.000 E(IMPR)=6.696 E(VDW )=9.024 E(ELEC)=5.808 | | E(CDIH)=3.257 E(NOE )=9.539 E(PLAN)=2.144 | ------------------------------------------------------------------------------- --------------- averages for last 20000 steps ----------------------------- | E(kin)+E(total)=1136.552 E(kin)=605.197 temperature=299.901 | | Etotal =531.354 grad(E)=65.990 E(BOND)=218.440 E(ANGL)=421.097 | | E(DIHE)=0.000 E(IMPR)=92.701 E(VDW )=-204.219 E(ELEC)=-134.071 | | E(CDIH)=10.826 E(NOE )=107.588 E(PLAN)=18.992 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 20000 steps ----------------------- | E(kin)+E(total)=17.926 E(kin)=14.052 temperature=6.964 | | Etotal =18.340 grad(E)=1.492 E(BOND)=10.911 E(ANGL)=14.586 | | E(DIHE)=0.000 E(IMPR)=6.816 E(VDW )=8.873 E(ELEC)=6.881 | | E(CDIH)=3.305 E(NOE )=11.465 E(PLAN)=2.288 | ------------------------------------------------------------------------------- %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.44 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.37 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.39 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.42 A apart NBONDS: found 65127 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.37 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.40 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.48 A apart NBONDS: found 65153 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.40 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.46 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.46 A apart NBONDS: found 65186 intra-atom interactions %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.41 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.39 A apart NBONDS: found 65188 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -O5' " only 1.48 A apart %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.42 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.34 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.37 A apart NBONDS: found 65223 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.37 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.40 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.39 A apart NBONDS: found 65231 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.38 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.44 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.29 A apart NBONDS: found 65258 intra-atom interactions --------------- step= 20250 at 10.12500 ps -------------------------------- | E(kin)+E(total)=1138.379 E(kin)=620.720 temperature=307.593 | | Etotal =517.659 grad(E)=65.890 E(BOND)=229.401 E(ANGL)=418.357 | | E(DIHE)=0.000 E(IMPR)=87.053 E(VDW )=-194.024 E(ELEC)=-140.286 | | E(CDIH)=8.411 E(NOE )=90.811 E(PLAN)=17.936 | ------------------------------------------------------------------------------- %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.39 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.40 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.36 A apart NBONDS: found 65279 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.39 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.34 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.35 A apart NBONDS: found 65320 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.32 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.47 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.41 A apart NBONDS: found 65346 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.41 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.38 A apart NBONDS: found 65315 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.31 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.38 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.43 A apart NBONDS: found 65208 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.46 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.42 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.44 A apart NBONDS: found 65235 intra-atom interactions --------------- step= 20500 at 10.25000 ps -------------------------------- | E(kin)+E(total)=1126.728 E(kin)=613.995 temperature=304.260 | | Etotal =512.733 grad(E)=65.929 E(BOND)=225.130 E(ANGL)=419.977 | | E(DIHE)=0.000 E(IMPR)=88.681 E(VDW )=-212.049 E(ELEC)=-138.147 | | E(CDIH)=8.300 E(NOE )=105.188 E(PLAN)=15.654 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -HO2'" and "A -10 -CYT -O5' " only 1.37 A apart %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.42 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.47 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.44 A apart %atoms "A -12 -URI -O4 " and "A -14 -ADE -H61 " only 1.47 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.36 A apart NBONDS: found 65237 intra-atom interactions %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.42 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.43 A apart %atoms "A -12 -URI -O4 " and "A -14 -ADE -H61 " only 1.46 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.45 A apart NBONDS: found 65437 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -O5' " only 1.48 A apart %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.43 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.42 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.45 A apart %atoms "A -12 -URI -O4 " and "A -14 -ADE -H61 " only 1.43 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.43 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.48 A apart NBONDS: found 65568 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -O5' " only 1.40 A apart %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.36 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.45 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.42 A apart %atoms "A -12 -URI -O4 " and "A -14 -ADE -H61 " only 1.49 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.49 A apart NBONDS: found 65679 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.32 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.38 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.44 A apart NBONDS: found 65769 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.43 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.49 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.42 A apart NBONDS: found 65811 intra-atom interactions --------------- step= 20750 at 10.37500 ps -------------------------------- | E(kin)+E(total)=1149.294 E(kin)=604.137 temperature=299.375 | | Etotal =545.157 grad(E)=69.011 E(BOND)=228.546 E(ANGL)=435.731 | | E(DIHE)=0.000 E(IMPR)=92.725 E(VDW )=-200.848 E(ELEC)=-145.783 | | E(CDIH)=6.475 E(NOE )=105.971 E(PLAN)=22.339 | ------------------------------------------------------------------------------- %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.28 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.49 A apart NBONDS: found 65780 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.32 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.42 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.40 A apart NBONDS: found 65733 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -O5' " only 1.49 A apart %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.32 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.40 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.45 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.49 A apart NBONDS: found 65718 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.34 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.41 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.45 A apart NBONDS: found 65623 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.42 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.37 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.41 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.47 A apart NBONDS: found 65630 intra-atom interactions --------------- step= 21000 at 10.50000 ps -------------------------------- | E(kin)+E(total)=1138.712 E(kin)=577.873 temperature=286.361 | | Etotal =560.838 grad(E)=68.186 E(BOND)=230.311 E(ANGL)=443.656 | | E(DIHE)=0.000 E(IMPR)=100.382 E(VDW )=-196.390 E(ELEC)=-137.338 | | E(CDIH)=7.651 E(NOE )=94.388 E(PLAN)=18.179 | ------------------------------------------------------------------------------- %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.36 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.50 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.49 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.49 A apart NBONDS: found 65627 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.43 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.42 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.47 A apart NBONDS: found 65620 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.25 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.42 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.49 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.43 A apart NBONDS: found 65548 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.36 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.42 A apart NBONDS: found 65423 intra-atom interactions --------------- step= 21250 at 10.62500 ps -------------------------------- | E(kin)+E(total)=1139.588 E(kin)=591.056 temperature=292.893 | | Etotal =548.532 grad(E)=65.480 E(BOND)=227.125 E(ANGL)=437.177 | | E(DIHE)=0.000 E(IMPR)=96.107 E(VDW )=-212.100 E(ELEC)=-134.367 | | E(CDIH)=16.583 E(NOE )=101.466 E(PLAN)=16.541 | ------------------------------------------------------------------------------- %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.33 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.38 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.46 A apart NBONDS: found 65360 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.42 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.36 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.36 A apart NBONDS: found 65323 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.29 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.38 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.44 A apart NBONDS: found 65379 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.38 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.45 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.47 A apart NBONDS: found 65411 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.41 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.33 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.46 A apart NBONDS: found 65515 intra-atom interactions --------------- step= 21500 at 10.75000 ps -------------------------------- | E(kin)+E(total)=1147.510 E(kin)=607.775 temperature=301.178 | | Etotal =539.735 grad(E)=66.189 E(BOND)=203.814 E(ANGL)=445.407 | | E(DIHE)=0.000 E(IMPR)=95.361 E(VDW )=-205.728 E(ELEC)=-146.490 | | E(CDIH)=11.099 E(NOE )=115.708 E(PLAN)=20.564 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -HO2'" and "A -10 -CYT -O5' " only 1.43 A apart %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.43 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.39 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.46 A apart NBONDS: found 65484 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.41 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.36 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.49 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.49 A apart NBONDS: found 65388 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.33 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.41 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.46 A apart NBONDS: found 65361 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -O5' " only 1.47 A apart %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.36 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.40 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.35 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.44 A apart NBONDS: found 65302 intra-atom interactions --------------- step= 21750 at 10.87500 ps -------------------------------- | E(kin)+E(total)=1147.718 E(kin)=616.102 temperature=305.305 | | Etotal =531.615 grad(E)=65.163 E(BOND)=208.588 E(ANGL)=431.371 | | E(DIHE)=0.000 E(IMPR)=94.779 E(VDW )=-189.602 E(ELEC)=-143.233 | | E(CDIH)=7.380 E(NOE )=98.710 E(PLAN)=23.622 | ------------------------------------------------------------------------------- %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.42 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.35 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.42 A apart NBONDS: found 65316 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.35 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.38 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.43 A apart NBONDS: found 65244 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.38 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.47 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.43 A apart NBONDS: found 65272 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.40 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.43 A apart NBONDS: found 65152 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.41 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.41 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.47 A apart NBONDS: found 65062 intra-atom interactions --------------- step= 22000 at 11.00000 ps -------------------------------- | E(kin)+E(total)=1137.744 E(kin)=630.358 temperature=312.369 | | Etotal =507.386 grad(E)=64.088 E(BOND)=200.745 E(ANGL)=437.382 | | E(DIHE)=0.000 E(IMPR)=101.877 E(VDW )=-217.592 E(ELEC)=-145.063 | | E(CDIH)=9.956 E(NOE )=98.586 E(PLAN)=21.496 | ------------------------------------------------------------------------------- %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.34 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.38 A apart NBONDS: found 64969 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -O5' " only 1.48 A apart %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.38 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.49 A apart NBONDS: found 65076 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.49 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.38 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.44 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.49 A apart NBONDS: found 65139 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.35 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.48 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.42 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.46 A apart NBONDS: found 65278 intra-atom interactions --------------- step= 22250 at 11.12500 ps -------------------------------- | E(kin)+E(total)=1131.380 E(kin)=612.726 temperature=303.632 | | Etotal =518.654 grad(E)=64.929 E(BOND)=214.574 E(ANGL)=430.671 | | E(DIHE)=0.000 E(IMPR)=89.856 E(VDW )=-203.174 E(ELEC)=-144.982 | | E(CDIH)=12.237 E(NOE )=99.978 E(PLAN)=19.494 | ------------------------------------------------------------------------------- %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.37 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.44 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.45 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.46 A apart NBONDS: found 65209 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.39 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.41 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.42 A apart %atoms "A -12 -URI -O4 " and "A -14 -ADE -H61 " only 1.46 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.49 A apart NBONDS: found 65206 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.31 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.44 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.41 A apart %atoms "A -12 -URI -O4 " and "A -14 -ADE -H61 " only 1.43 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.45 A apart NBONDS: found 65091 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.37 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.45 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.44 A apart %atoms "A -12 -URI -O4 " and "A -14 -ADE -H61 " only 1.38 A apart NBONDS: found 65043 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.43 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.43 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.42 A apart %atoms "A -12 -URI -O4 " and "A -14 -ADE -H61 " only 1.47 A apart NBONDS: found 64949 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -O5' " only 1.48 A apart %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.36 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.46 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.45 A apart NBONDS: found 64939 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.44 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.46 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.45 A apart NBONDS: found 64914 intra-atom interactions --------------- step= 22500 at 11.25000 ps -------------------------------- | E(kin)+E(total)=1133.100 E(kin)=614.370 temperature=304.446 | | Etotal =518.730 grad(E)=64.704 E(BOND)=231.500 E(ANGL)=412.526 | | E(DIHE)=0.000 E(IMPR)=85.874 E(VDW )=-206.287 E(ELEC)=-146.629 | | E(CDIH)=16.806 E(NOE )=103.422 E(PLAN)=21.517 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=1138.038 E(kin)=605.517 temperature=300.059 | | Etotal =532.521 grad(E)=66.086 E(BOND)=223.156 E(ANGL)=427.552 | | E(DIHE)=0.000 E(IMPR)=93.102 E(VDW )=-199.056 E(ELEC)=-141.512 | | E(CDIH)=10.653 E(NOE )=100.365 E(PLAN)=18.259 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=9.016 E(kin)=12.137 temperature=6.014 | | Etotal =14.661 grad(E)=1.344 E(BOND)=10.547 E(ANGL)=12.530 | | E(DIHE)=0.000 E(IMPR)=6.531 E(VDW )=9.163 E(ELEC)=4.878 | | E(CDIH)=3.295 E(NOE )=8.367 E(PLAN)=2.290 | ------------------------------------------------------------------------------- --------------- averages for last 22500 steps ----------------------------- | E(kin)+E(total)=1136.717 E(kin)=605.233 temperature=299.918 | | Etotal =531.484 grad(E)=66.001 E(BOND)=218.964 E(ANGL)=421.814 | | E(DIHE)=0.000 E(IMPR)=92.746 E(VDW )=-203.645 E(ELEC)=-134.898 | | E(CDIH)=10.807 E(NOE )=106.785 E(PLAN)=18.910 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 22500 steps ----------------------- | E(kin)+E(total)=17.173 E(kin)=13.853 temperature=6.865 | | Etotal =17.973 grad(E)=1.477 E(BOND)=10.972 E(ANGL)=14.514 | | E(DIHE)=0.000 E(IMPR)=6.786 E(VDW )=9.052 E(ELEC)=7.085 | | E(CDIH)=3.304 E(NOE )=11.392 E(PLAN)=2.300 | ------------------------------------------------------------------------------- %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.32 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.44 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.48 A apart NBONDS: found 64953 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.41 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.32 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.41 A apart NBONDS: found 64983 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.41 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.28 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.42 A apart NBONDS: found 65001 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.45 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.40 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.43 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.48 A apart NBONDS: found 65096 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.35 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.32 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.47 A apart NBONDS: found 65175 intra-atom interactions --------------- step= 22750 at 11.37500 ps -------------------------------- | E(kin)+E(total)=1125.403 E(kin)=604.031 temperature=299.323 | | Etotal =521.372 grad(E)=64.603 E(BOND)=225.651 E(ANGL)=402.553 | | E(DIHE)=0.000 E(IMPR)=94.394 E(VDW )=-197.596 E(ELEC)=-139.189 | | E(CDIH)=12.661 E(NOE )=105.018 E(PLAN)=17.878 | ------------------------------------------------------------------------------- %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.37 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.44 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.40 A apart NBONDS: found 65321 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -O5' " only 1.48 A apart %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.37 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.41 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.39 A apart NBONDS: found 65358 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.35 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.46 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.49 A apart NBONDS: found 65361 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.40 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.42 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.47 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.49 A apart NBONDS: found 65313 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -O5' " only 1.48 A apart %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.26 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.44 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.46 A apart NBONDS: found 65328 intra-atom interactions --------------- step= 23000 at 11.50000 ps -------------------------------- | E(kin)+E(total)=1130.276 E(kin)=592.827 temperature=293.770 | | Etotal =537.449 grad(E)=63.607 E(BOND)=224.763 E(ANGL)=429.646 | | E(DIHE)=0.000 E(IMPR)=96.108 E(VDW )=-204.740 E(ELEC)=-154.440 | | E(CDIH)=12.049 E(NOE )=113.482 E(PLAN)=20.581 | ------------------------------------------------------------------------------- %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.45 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.42 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.38 A apart NBONDS: found 65306 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -O5' " only 1.48 A apart %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.33 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.34 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.40 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.44 A apart NBONDS: found 65322 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -O5' " only 1.49 A apart %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.42 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.39 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.42 A apart NBONDS: found 65318 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.40 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.37 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.39 A apart NBONDS: found 65392 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -O5' " only 1.49 A apart %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.40 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.40 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.44 A apart NBONDS: found 65438 intra-atom interactions --------------- step= 23250 at 11.62500 ps -------------------------------- | E(kin)+E(total)=1135.328 E(kin)=609.065 temperature=301.817 | | Etotal =526.263 grad(E)=64.361 E(BOND)=253.624 E(ANGL)=409.112 | | E(DIHE)=0.000 E(IMPR)=91.627 E(VDW )=-216.055 E(ELEC)=-137.088 | | E(CDIH)=8.185 E(NOE )=95.153 E(PLAN)=21.705 | ------------------------------------------------------------------------------- %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.27 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.31 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.40 A apart NBONDS: found 65520 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.37 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.44 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.45 A apart NBONDS: found 65643 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.36 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.49 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.36 A apart NBONDS: found 65725 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.36 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.41 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.40 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.48 A apart NBONDS: found 65919 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.42 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.49 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.40 A apart NBONDS: found 65935 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.32 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.47 A apart NBONDS: found 66037 intra-atom interactions --------------- step= 23500 at 11.75000 ps -------------------------------- | E(kin)+E(total)=1124.561 E(kin)=596.722 temperature=295.701 | | Etotal =527.840 grad(E)=65.945 E(BOND)=233.352 E(ANGL)=412.579 | | E(DIHE)=0.000 E(IMPR)=96.854 E(VDW )=-200.401 E(ELEC)=-135.723 | | E(CDIH)=9.142 E(NOE )=93.577 E(PLAN)=18.459 | ------------------------------------------------------------------------------- %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.30 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.43 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.36 A apart NBONDS: found 66195 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.33 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.44 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.38 A apart NBONDS: found 66294 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -O5' " only 1.50 A apart %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.47 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.37 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.43 A apart NBONDS: found 66300 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -O5' " only 1.48 A apart %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.37 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.40 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.35 A apart NBONDS: found 66319 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.35 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.45 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.44 A apart NBONDS: found 66313 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -O5' " only 1.39 A apart %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.38 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.43 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.39 A apart NBONDS: found 66313 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -O5' " only 1.47 A apart %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.40 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.39 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.41 A apart NBONDS: found 66280 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.44 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.40 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.44 A apart NBONDS: found 66201 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.41 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.36 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.39 A apart NBONDS: found 66153 intra-atom interactions --------------- step= 23750 at 11.87500 ps -------------------------------- | E(kin)+E(total)=1122.246 E(kin)=600.701 temperature=297.672 | | Etotal =521.546 grad(E)=64.829 E(BOND)=243.056 E(ANGL)=414.367 | | E(DIHE)=0.000 E(IMPR)=89.154 E(VDW )=-201.772 E(ELEC)=-137.222 | | E(CDIH)=9.546 E(NOE )=87.081 E(PLAN)=17.335 | ------------------------------------------------------------------------------- %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.38 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.33 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.45 A apart NBONDS: found 66114 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.39 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.44 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.45 A apart NBONDS: found 66106 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.33 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.47 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.49 A apart NBONDS: found 66029 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.39 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.49 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.48 A apart NBONDS: found 65987 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.43 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.38 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.39 A apart NBONDS: found 65979 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.41 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.44 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.43 A apart NBONDS: found 65996 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -O5' " only 1.47 A apart %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.38 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.38 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.49 A apart NBONDS: found 66017 intra-atom interactions --------------- step= 24000 at 12.00000 ps -------------------------------- | E(kin)+E(total)=1129.067 E(kin)=605.225 temperature=299.914 | | Etotal =523.842 grad(E)=64.910 E(BOND)=232.634 E(ANGL)=414.777 | | E(DIHE)=0.000 E(IMPR)=92.971 E(VDW )=-198.435 E(ELEC)=-145.270 | | E(CDIH)=8.741 E(NOE )=97.425 E(PLAN)=20.999 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -HO2'" and "A -10 -CYT -O5' " only 1.50 A apart %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.39 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.37 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.46 A apart NBONDS: found 66050 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -O5' " only 1.44 A apart %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.35 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.40 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.40 A apart NBONDS: found 66033 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.45 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.43 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.37 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.48 A apart NBONDS: found 66107 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -O5' " only 1.46 A apart %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.35 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.41 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.39 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.50 A apart NBONDS: found 66035 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.49 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.40 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.39 A apart NBONDS: found 65996 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.33 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.36 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.43 A apart NBONDS: found 65925 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.43 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.40 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.46 A apart NBONDS: found 65860 intra-atom interactions --------------- step= 24250 at 12.12500 ps -------------------------------- | E(kin)+E(total)=1129.660 E(kin)=615.441 temperature=304.977 | | Etotal =514.219 grad(E)=65.834 E(BOND)=228.914 E(ANGL)=402.979 | | E(DIHE)=0.000 E(IMPR)=90.522 E(VDW )=-206.605 E(ELEC)=-131.502 | | E(CDIH)=6.944 E(NOE )=102.517 E(PLAN)=20.450 | ------------------------------------------------------------------------------- %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.43 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.41 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.40 A apart NBONDS: found 65863 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -O5' " only 1.48 A apart %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.43 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.46 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.42 A apart NBONDS: found 65908 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.44 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.42 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.40 A apart NBONDS: found 65973 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.34 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.42 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.40 A apart NBONDS: found 66047 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.39 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.36 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.41 A apart NBONDS: found 66065 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.35 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.35 A apart NBONDS: found 66117 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -O5' " only 1.47 A apart %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.33 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.40 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.45 A apart NBONDS: found 66209 intra-atom interactions --------------- step= 24500 at 12.25000 ps -------------------------------- | E(kin)+E(total)=1120.343 E(kin)=623.769 temperature=309.104 | | Etotal =496.574 grad(E)=62.974 E(BOND)=221.305 E(ANGL)=408.281 | | E(DIHE)=0.000 E(IMPR)=86.046 E(VDW )=-217.877 E(ELEC)=-146.743 | | E(CDIH)=22.407 E(NOE )=102.603 E(PLAN)=20.553 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -HO2'" and "A -10 -CYT -O5' " only 1.48 A apart %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.30 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.46 A apart NBONDS: found 66213 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.33 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.47 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.44 A apart NBONDS: found 66264 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.32 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.44 A apart NBONDS: found 66294 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.36 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.46 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.44 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.45 A apart NBONDS: found 66290 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.38 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.40 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.44 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.45 A apart NBONDS: found 66280 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.34 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.42 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.40 A apart %atoms "A -12 -URI -O4 " and "A -14 -ADE -H61 " only 1.50 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.40 A apart NBONDS: found 66262 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.45 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.42 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.41 A apart NBONDS: found 66278 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.48 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.46 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.39 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.38 A apart NBONDS: found 66149 intra-atom interactions --------------- step= 24750 at 12.37500 ps -------------------------------- | E(kin)+E(total)=1124.970 E(kin)=604.757 temperature=299.682 | | Etotal =520.213 grad(E)=66.051 E(BOND)=226.724 E(ANGL)=409.535 | | E(DIHE)=0.000 E(IMPR)=92.113 E(VDW )=-205.532 E(ELEC)=-135.226 | | E(CDIH)=13.444 E(NOE )=103.017 E(PLAN)=16.138 | ------------------------------------------------------------------------------- %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.45 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.40 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.44 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.43 A apart NBONDS: found 66109 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.43 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.39 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.43 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.49 A apart NBONDS: found 66151 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.42 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.40 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.46 A apart %atoms "A -14 -ADE -HO2'" and "A -15 -CYT -H5' " only 1.48 A apart NBONDS: found 66117 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.38 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.46 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.37 A apart NBONDS: found 66174 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.39 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.44 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.35 A apart NBONDS: found 66209 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.44 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.37 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.39 A apart NBONDS: found 66259 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -O5' " only 1.48 A apart %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.47 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.44 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.41 A apart NBONDS: found 66256 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -O5' " only 1.50 A apart %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.48 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.34 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.43 A apart NBONDS: found 66360 intra-atom interactions --------------- step= 25000 at 12.50000 ps -------------------------------- | E(kin)+E(total)=1123.183 E(kin)=599.497 temperature=297.076 | | Etotal =523.686 grad(E)=65.524 E(BOND)=233.777 E(ANGL)=411.815 | | E(DIHE)=0.000 E(IMPR)=96.116 E(VDW )=-204.774 E(ELEC)=-138.761 | | E(CDIH)=8.056 E(NOE )=102.460 E(PLAN)=14.996 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=1129.762 E(kin)=605.499 temperature=300.050 | | Etotal =524.263 grad(E)=65.351 E(BOND)=227.802 E(ANGL)=421.012 | | E(DIHE)=0.000 E(IMPR)=91.775 E(VDW )=-206.002 E(ELEC)=-140.791 | | E(CDIH)=10.328 E(NOE )=100.952 E(PLAN)=19.187 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=9.560 E(kin)=11.559 temperature=5.728 | | Etotal =14.640 grad(E)=1.222 E(BOND)=10.067 E(ANGL)=13.004 | | E(DIHE)=0.000 E(IMPR)=6.345 E(VDW )=7.941 E(ELEC)=5.337 | | E(CDIH)=3.321 E(NOE )=8.041 E(PLAN)=2.312 | ------------------------------------------------------------------------------- --------------- averages for last 25000 steps ----------------------------- | E(kin)+E(total)=1136.021 E(kin)=605.259 temperature=299.931 | | Etotal =530.762 grad(E)=65.936 E(BOND)=219.848 E(ANGL)=421.734 | | E(DIHE)=0.000 E(IMPR)=92.649 E(VDW )=-203.881 E(ELEC)=-135.487 | | E(CDIH)=10.759 E(NOE )=106.202 E(PLAN)=18.938 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 25000 steps ----------------------- | E(kin)+E(total)=16.700 E(kin)=13.641 temperature=6.760 | | Etotal =17.800 grad(E)=1.466 E(BOND)=11.203 E(ANGL)=14.372 | | E(DIHE)=0.000 E(IMPR)=6.750 E(VDW )=8.975 E(ELEC)=7.152 | | E(CDIH)=3.309 E(NOE )=11.239 E(PLAN)=2.302 | ------------------------------------------------------------------------------- %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.35 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.42 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.43 A apart NBONDS: found 66425 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.31 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.47 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.40 A apart NBONDS: found 66451 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.36 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.44 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.42 A apart NBONDS: found 66478 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.35 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.44 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.48 A apart NBONDS: found 66519 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.41 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.39 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.44 A apart NBONDS: found 66606 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -O5' " only 1.47 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.32 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.40 A apart NBONDS: found 66612 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -O5' " only 1.48 A apart %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.35 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.33 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.44 A apart NBONDS: found 66684 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.36 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.44 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.34 A apart NBONDS: found 66685 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.39 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.45 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.37 A apart NBONDS: found 66747 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.37 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.36 A apart NBONDS: found 66758 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.36 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.48 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.37 A apart NBONDS: found 66722 intra-atom interactions --------------- step= 25250 at 12.62500 ps -------------------------------- | E(kin)+E(total)=1136.027 E(kin)=606.331 temperature=300.462 | | Etotal =529.696 grad(E)=67.746 E(BOND)=215.374 E(ANGL)=421.724 | | E(DIHE)=0.000 E(IMPR)=99.100 E(VDW )=-222.703 E(ELEC)=-143.925 | | E(CDIH)=20.389 E(NOE )=120.970 E(PLAN)=18.769 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -HO2'" and "A -10 -CYT -O5' " only 1.47 A apart %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.38 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.36 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.39 A apart NBONDS: found 66754 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -O5' " only 1.50 A apart %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.41 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.39 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.41 A apart %atoms "A -12 -URI -O4 " and "A -14 -ADE -H61 " only 1.45 A apart NBONDS: found 66698 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.36 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.49 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.34 A apart %atoms "A -12 -URI -O4 " and "A -14 -ADE -H61 " only 1.42 A apart NBONDS: found 66578 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.34 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.45 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.38 A apart %atoms "A -12 -URI -O4 " and "A -14 -ADE -H61 " only 1.49 A apart NBONDS: found 66480 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.34 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.40 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.38 A apart %atoms "A -12 -URI -O4 " and "A -14 -ADE -H61 " only 1.48 A apart %atoms "A -14 -ADE -HO2'" and "A -15 -CYT -H5' " only 1.49 A apart NBONDS: found 66432 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -O5' " only 1.42 A apart %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.37 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.38 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.37 A apart %atoms "A -12 -URI -O4 " and "A -14 -ADE -H61 " only 1.46 A apart NBONDS: found 66368 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -O5' " only 1.45 A apart %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.41 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.34 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.44 A apart %atoms "A -12 -URI -O4 " and "A -14 -ADE -H61 " only 1.47 A apart NBONDS: found 66348 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -O5' " only 1.48 A apart %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.41 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.41 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.40 A apart %atoms "A -12 -URI -O4 " and "A -14 -ADE -H61 " only 1.39 A apart NBONDS: found 66342 intra-atom interactions --------------- step= 25500 at 12.75000 ps -------------------------------- | E(kin)+E(total)=1125.924 E(kin)=618.895 temperature=306.688 | | Etotal =507.029 grad(E)=64.524 E(BOND)=209.052 E(ANGL)=414.660 | | E(DIHE)=0.000 E(IMPR)=102.064 E(VDW )=-212.312 E(ELEC)=-135.799 | | E(CDIH)=14.538 E(NOE )=99.675 E(PLAN)=15.150 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -HO2'" and "A -10 -CYT -O5' " only 1.49 A apart %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.35 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.46 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.43 A apart %atoms "A -12 -URI -O4 " and "A -14 -ADE -H61 " only 1.48 A apart NBONDS: found 66354 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.35 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.36 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.40 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.49 A apart NBONDS: found 66389 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.39 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.31 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.38 A apart NBONDS: found 66412 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.40 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.29 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.40 A apart NBONDS: found 66378 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.44 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.35 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.32 A apart NBONDS: found 66371 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.46 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.40 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.28 A apart NBONDS: found 66399 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -O5' " only 1.49 A apart %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.39 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.42 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.37 A apart NBONDS: found 66351 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.45 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.45 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.34 A apart NBONDS: found 66378 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.46 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.44 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.37 A apart NBONDS: found 66389 intra-atom interactions --------------- step= 25750 at 12.87500 ps -------------------------------- | E(kin)+E(total)=1139.121 E(kin)=612.781 temperature=303.659 | | Etotal =526.339 grad(E)=65.605 E(BOND)=208.720 E(ANGL)=415.233 | | E(DIHE)=0.000 E(IMPR)=98.410 E(VDW )=-213.218 E(ELEC)=-130.491 | | E(CDIH)=11.679 E(NOE )=117.149 E(PLAN)=18.858 | ------------------------------------------------------------------------------- %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.43 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.46 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.44 A apart NBONDS: found 66358 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -O5' " only 1.48 A apart %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.37 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.45 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.36 A apart NBONDS: found 66430 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -O5' " only 1.50 A apart %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.38 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.40 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.38 A apart NBONDS: found 66516 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -O5' " only 1.43 A apart %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.38 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.42 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.36 A apart NBONDS: found 66555 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.40 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.37 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.40 A apart NBONDS: found 66593 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.36 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.39 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.44 A apart NBONDS: found 66639 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.35 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.41 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.44 A apart NBONDS: found 66653 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.39 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.43 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.44 A apart NBONDS: found 66719 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.39 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.46 A apart NBONDS: found 66720 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.41 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.43 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.46 A apart NBONDS: found 66813 intra-atom interactions --------------- step= 26000 at 13.00000 ps -------------------------------- | E(kin)+E(total)=1131.580 E(kin)=598.129 temperature=296.398 | | Etotal =533.451 grad(E)=68.366 E(BOND)=224.460 E(ANGL)=436.755 | | E(DIHE)=0.000 E(IMPR)=94.387 E(VDW )=-204.961 E(ELEC)=-137.902 | | E(CDIH)=11.249 E(NOE )=90.485 E(PLAN)=18.978 | ------------------------------------------------------------------------------- %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.34 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.36 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.40 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.50 A apart NBONDS: found 66866 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -O5' " only 1.46 A apart %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.40 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.29 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.36 A apart NBONDS: found 66904 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.44 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.25 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.36 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.48 A apart %atoms "A -14 -ADE -HO2'" and "A -15 -CYT -H5' " only 1.45 A apart NBONDS: found 66916 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.42 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.32 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.38 A apart NBONDS: found 66921 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -O5' " only 1.47 A apart %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.48 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.32 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.35 A apart NBONDS: found 66945 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -O5' " only 1.43 A apart %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.34 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.30 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.34 A apart NBONDS: found 66948 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -O5' " only 1.41 A apart %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.40 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.33 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.38 A apart NBONDS: found 66951 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.39 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.41 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.36 A apart NBONDS: found 66950 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.45 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.47 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.33 A apart NBONDS: found 66945 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.49 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.50 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.43 A apart NBONDS: found 66876 intra-atom interactions --------------- step= 26250 at 13.12500 ps -------------------------------- | E(kin)+E(total)=1138.074 E(kin)=613.083 temperature=303.808 | | Etotal =524.991 grad(E)=65.608 E(BOND)=225.457 E(ANGL)=439.625 | | E(DIHE)=0.000 E(IMPR)=84.738 E(VDW )=-205.190 E(ELEC)=-133.922 | | E(CDIH)=17.265 E(NOE )=80.339 E(PLAN)=16.679 | ------------------------------------------------------------------------------- %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.38 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.41 A apart NBONDS: found 66860 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.39 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.47 A apart %atoms "A -12 -URI -O4 " and "A -14 -ADE -H61 " only 1.48 A apart NBONDS: found 66820 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -O5' " only 1.43 A apart %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.48 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.44 A apart %atoms "A -12 -URI -O4 " and "A -14 -ADE -H61 " only 1.39 A apart NBONDS: found 66821 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -O5' " only 1.47 A apart %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.40 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.44 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.48 A apart %atoms "A -12 -URI -O4 " and "A -14 -ADE -H61 " only 1.35 A apart NBONDS: found 66810 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.47 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.40 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.46 A apart %atoms "A -12 -URI -O4 " and "A -14 -ADE -H61 " only 1.39 A apart NBONDS: found 66842 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.47 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.42 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.44 A apart %atoms "A -12 -URI -O4 " and "A -14 -ADE -H61 " only 1.38 A apart NBONDS: found 66860 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.40 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.45 A apart %atoms "A -12 -URI -O4 " and "A -14 -ADE -H61 " only 1.44 A apart %atoms "A -14 -ADE -HO2'" and "A -15 -CYT -H5' " only 1.46 A apart NBONDS: found 66889 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.37 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.45 A apart %atoms "A -12 -URI -O4 " and "A -14 -ADE -H61 " only 1.46 A apart NBONDS: found 66939 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.40 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.44 A apart %atoms "A -12 -URI -O4 " and "A -14 -ADE -H61 " only 1.49 A apart NBONDS: found 66948 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.39 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.47 A apart NBONDS: found 66918 intra-atom interactions --------------- step= 26500 at 13.25000 ps -------------------------------- | E(kin)+E(total)=1118.614 E(kin)=619.375 temperature=306.926 | | Etotal =499.239 grad(E)=66.421 E(BOND)=224.149 E(ANGL)=412.706 | | E(DIHE)=0.000 E(IMPR)=82.396 E(VDW )=-212.961 E(ELEC)=-143.549 | | E(CDIH)=13.065 E(NOE )=104.640 E(PLAN)=18.794 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -HO2'" and "A -10 -CYT -O5' " only 1.49 A apart %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.37 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.50 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.50 A apart NBONDS: found 66947 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.41 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.42 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.47 A apart NBONDS: found 66987 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.39 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.31 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.44 A apart NBONDS: found 67071 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.32 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.32 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.42 A apart NBONDS: found 67063 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.39 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.31 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.45 A apart NBONDS: found 67033 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.35 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.45 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.41 A apart NBONDS: found 66902 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.46 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.49 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.46 A apart NBONDS: found 66834 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.42 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.46 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.34 A apart NBONDS: found 66802 intra-atom interactions --------------- step= 26750 at 13.37500 ps -------------------------------- | E(kin)+E(total)=1125.709 E(kin)=615.923 temperature=305.216 | | Etotal =509.786 grad(E)=65.949 E(BOND)=221.434 E(ANGL)=433.849 | | E(DIHE)=0.000 E(IMPR)=93.830 E(VDW )=-221.881 E(ELEC)=-137.254 | | E(CDIH)=10.914 E(NOE )=94.665 E(PLAN)=14.229 | ------------------------------------------------------------------------------- %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.34 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.47 A apart NBONDS: found 66734 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -O5' " only 1.50 A apart %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.35 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.45 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.46 A apart %atoms "A -12 -URI -O4 " and "A -14 -ADE -H61 " only 1.47 A apart NBONDS: found 66684 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.42 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.39 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.43 A apart %atoms "A -12 -URI -O4 " and "A -14 -ADE -H61 " only 1.46 A apart NBONDS: found 66622 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.41 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.39 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.39 A apart NBONDS: found 66675 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.36 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.39 A apart NBONDS: found 66677 intra-atom interactions --------------- step= 27000 at 13.50000 ps -------------------------------- | E(kin)+E(total)=1128.249 E(kin)=590.873 temperature=292.802 | | Etotal =537.376 grad(E)=68.872 E(BOND)=213.786 E(ANGL)=427.732 | | E(DIHE)=0.000 E(IMPR)=113.622 E(VDW )=-213.735 E(ELEC)=-138.199 | | E(CDIH)=11.851 E(NOE )=108.153 E(PLAN)=14.165 | ------------------------------------------------------------------------------- %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.39 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.37 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.48 A apart NBONDS: found 66659 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.37 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.32 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.44 A apart NBONDS: found 66707 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.39 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.36 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.38 A apart NBONDS: found 66696 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -O5' " only 1.48 A apart %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.35 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.46 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.45 A apart %atoms "A -12 -URI -O4 " and "A -14 -ADE -H61 " only 1.49 A apart NBONDS: found 66652 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.36 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.36 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.37 A apart NBONDS: found 66584 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.35 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.45 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.46 A apart %atoms "A -12 -URI -O4 " and "A -14 -ADE -H61 " only 1.48 A apart NBONDS: found 66499 intra-atom interactions --------------- step= 27250 at 13.62500 ps -------------------------------- | E(kin)+E(total)=1125.357 E(kin)=602.061 temperature=298.347 | | Etotal =523.296 grad(E)=66.845 E(BOND)=231.777 E(ANGL)=420.389 | | E(DIHE)=0.000 E(IMPR)=96.951 E(VDW )=-211.590 E(ELEC)=-135.953 | | E(CDIH)=9.564 E(NOE )=93.671 E(PLAN)=18.487 | ------------------------------------------------------------------------------- %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.47 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.40 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.49 A apart %atoms "A -12 -URI -O4 " and "A -14 -ADE -H61 " only 1.44 A apart NBONDS: found 66362 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.34 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.42 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.41 A apart %atoms "A -12 -URI -O4 " and "A -14 -ADE -H61 " only 1.46 A apart %atoms "A -14 -ADE -HO2'" and "A -15 -CYT -H5' " only 1.49 A apart NBONDS: found 66337 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -O5' " only 1.48 A apart %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.39 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.37 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.37 A apart %atoms "A -12 -URI -O4 " and "A -14 -ADE -H61 " only 1.48 A apart NBONDS: found 66179 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -O5' " only 1.50 A apart %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.41 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.34 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.36 A apart NBONDS: found 66066 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -O5' " only 1.50 A apart %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.40 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.39 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.46 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.42 A apart NBONDS: found 66053 intra-atom interactions --------------- step= 27500 at 13.75000 ps -------------------------------- | E(kin)+E(total)=1139.779 E(kin)=605.387 temperature=299.995 | | Etotal =534.392 grad(E)=66.334 E(BOND)=224.412 E(ANGL)=425.538 | | E(DIHE)=0.000 E(IMPR)=91.769 E(VDW )=-207.922 E(ELEC)=-136.259 | | E(CDIH)=15.656 E(NOE )=107.094 E(PLAN)=14.105 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=1133.527 E(kin)=605.407 temperature=300.004 | | Etotal =528.120 grad(E)=66.507 E(BOND)=228.928 E(ANGL)=423.506 | | E(DIHE)=0.000 E(IMPR)=93.894 E(VDW )=-208.456 E(ELEC)=-138.992 | | E(CDIH)=11.258 E(NOE )=100.398 E(PLAN)=17.584 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=8.906 E(kin)=11.785 temperature=5.840 | | Etotal =14.376 grad(E)=1.350 E(BOND)=10.313 E(ANGL)=14.852 | | E(DIHE)=0.000 E(IMPR)=6.182 E(VDW )=7.798 E(ELEC)=4.043 | | E(CDIH)=3.373 E(NOE )=9.931 E(PLAN)=2.218 | ------------------------------------------------------------------------------- --------------- averages for last 27500 steps ----------------------------- | E(kin)+E(total)=1135.795 E(kin)=605.273 temperature=299.938 | | Etotal =530.522 grad(E)=65.988 E(BOND)=220.673 E(ANGL)=421.895 | | E(DIHE)=0.000 E(IMPR)=92.762 E(VDW )=-204.297 E(ELEC)=-135.806 | | E(CDIH)=10.805 E(NOE )=105.674 E(PLAN)=18.815 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 27500 steps ----------------------- | E(kin)+E(total)=16.164 E(kin)=13.483 temperature=6.681 | | Etotal =17.533 grad(E)=1.465 E(BOND)=11.427 E(ANGL)=14.426 | | E(DIHE)=0.000 E(IMPR)=6.710 E(VDW )=8.971 E(ELEC)=7.000 | | E(CDIH)=3.318 E(NOE )=11.251 E(PLAN)=2.328 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -HO2'" and "A -10 -CYT -O5' " only 1.50 A apart %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.32 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.49 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.40 A apart NBONDS: found 66076 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.37 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.42 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.43 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.46 A apart NBONDS: found 66044 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.39 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.37 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.43 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.46 A apart NBONDS: found 66004 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.33 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.38 A apart NBONDS: found 65939 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -O5' " only 1.45 A apart %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.31 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.43 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.43 A apart NBONDS: found 65831 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.47 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.50 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.40 A apart NBONDS: found 65729 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -O5' " only 1.50 A apart %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.44 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.44 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.37 A apart NBONDS: found 65619 intra-atom interactions --------------- step= 27750 at 13.87500 ps -------------------------------- | E(kin)+E(total)=1137.080 E(kin)=600.621 temperature=297.633 | | Etotal =536.459 grad(E)=66.702 E(BOND)=224.865 E(ANGL)=430.449 | | E(DIHE)=0.000 E(IMPR)=85.947 E(VDW )=-208.624 E(ELEC)=-142.170 | | E(CDIH)=13.040 E(NOE )=112.410 E(PLAN)=20.541 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -HO2'" and "A -10 -CYT -O5' " only 1.48 A apart %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.38 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.42 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.46 A apart NBONDS: found 65529 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.41 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.45 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.44 A apart NBONDS: found 65484 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.39 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.36 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.41 A apart NBONDS: found 65452 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.39 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.46 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.35 A apart NBONDS: found 65480 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.49 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.42 A apart NBONDS: found 65469 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.39 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.46 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.36 A apart NBONDS: found 65528 intra-atom interactions --------------- step= 28000 at 14.00000 ps -------------------------------- | E(kin)+E(total)=1134.767 E(kin)=607.378 temperature=300.981 | | Etotal =527.388 grad(E)=67.380 E(BOND)=228.001 E(ANGL)=402.635 | | E(DIHE)=0.000 E(IMPR)=92.527 E(VDW )=-190.052 E(ELEC)=-143.224 | | E(CDIH)=13.110 E(NOE )=104.310 E(PLAN)=20.081 | ------------------------------------------------------------------------------- %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.44 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.42 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.40 A apart NBONDS: found 65534 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.44 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.33 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.32 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.48 A apart NBONDS: found 65540 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -O5' " only 1.49 A apart %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.41 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.34 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.35 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.42 A apart NBONDS: found 65540 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -O5' " only 1.48 A apart %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.46 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.42 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.37 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.40 A apart NBONDS: found 65497 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.35 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.39 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.38 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.44 A apart NBONDS: found 65516 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.40 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.48 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.42 A apart NBONDS: found 65470 intra-atom interactions --------------- step= 28250 at 14.12500 ps -------------------------------- | E(kin)+E(total)=1128.957 E(kin)=575.703 temperature=285.285 | | Etotal =553.255 grad(E)=67.732 E(BOND)=235.255 E(ANGL)=438.492 | | E(DIHE)=0.000 E(IMPR)=89.825 E(VDW )=-199.141 E(ELEC)=-145.403 | | E(CDIH)=10.861 E(NOE )=105.250 E(PLAN)=18.115 | ------------------------------------------------------------------------------- %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.38 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.48 A apart %atoms "A -12 -URI -O4 " and "A -14 -ADE -H61 " only 1.50 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.47 A apart NBONDS: found 65447 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.36 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.43 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.47 A apart NBONDS: found 65466 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.33 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.40 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.48 A apart %atoms "A -12 -URI -O4 " and "A -14 -ADE -H61 " only 1.49 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.49 A apart NBONDS: found 65486 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.38 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.42 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.42 A apart %atoms "A -12 -URI -O4 " and "A -14 -ADE -H61 " only 1.46 A apart NBONDS: found 65463 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.32 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.42 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.43 A apart %atoms "A -12 -URI -O4 " and "A -14 -ADE -H61 " only 1.44 A apart NBONDS: found 65514 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.41 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.42 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.45 A apart %atoms "A -12 -URI -O4 " and "A -14 -ADE -H61 " only 1.44 A apart NBONDS: found 65500 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.44 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.49 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.46 A apart %atoms "A -12 -URI -O4 " and "A -14 -ADE -H61 " only 1.46 A apart NBONDS: found 65502 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.39 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.47 A apart %atoms "A -12 -URI -O4 " and "A -14 -ADE -H61 " only 1.44 A apart NBONDS: found 65490 intra-atom interactions --------------- step= 28500 at 14.25000 ps -------------------------------- | E(kin)+E(total)=1128.085 E(kin)=614.309 temperature=304.416 | | Etotal =513.775 grad(E)=66.963 E(BOND)=235.225 E(ANGL)=406.446 | | E(DIHE)=0.000 E(IMPR)=89.175 E(VDW )=-208.320 E(ELEC)=-141.646 | | E(CDIH)=12.184 E(NOE )=101.599 E(PLAN)=19.113 | ------------------------------------------------------------------------------- %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.35 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.44 A apart NBONDS: found 65513 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.41 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.41 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.40 A apart NBONDS: found 65597 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.32 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.35 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.42 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.49 A apart NBONDS: found 65645 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -O5' " only 1.48 A apart %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.38 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.36 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.35 A apart NBONDS: found 65635 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.35 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.44 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.34 A apart %atoms "A -12 -URI -O4 " and "A -14 -ADE -H61 " only 1.39 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.48 A apart NBONDS: found 65680 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.43 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.37 A apart %atoms "A -12 -URI -O4 " and "A -14 -ADE -H61 " only 1.37 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.45 A apart NBONDS: found 65664 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.33 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.44 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.35 A apart %atoms "A -12 -URI -O4 " and "A -14 -ADE -H61 " only 1.44 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.41 A apart NBONDS: found 65613 intra-atom interactions --------------- step= 28750 at 14.37500 ps -------------------------------- | E(kin)+E(total)=1128.533 E(kin)=594.960 temperature=294.828 | | Etotal =533.573 grad(E)=70.076 E(BOND)=223.338 E(ANGL)=434.663 | | E(DIHE)=0.000 E(IMPR)=84.493 E(VDW )=-196.203 E(ELEC)=-142.318 | | E(CDIH)=8.892 E(NOE )=100.620 E(PLAN)=20.089 | ------------------------------------------------------------------------------- %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.44 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.42 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.40 A apart %atoms "A -12 -URI -O4 " and "A -14 -ADE -H61 " only 1.44 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.40 A apart NBONDS: found 65526 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.35 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.44 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.38 A apart %atoms "A -12 -URI -O4 " and "A -14 -ADE -H61 " only 1.50 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.48 A apart NBONDS: found 65356 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.41 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.43 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.34 A apart NBONDS: found 65346 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.38 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.44 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.39 A apart NBONDS: found 65346 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.38 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.40 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.43 A apart NBONDS: found 65294 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.31 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.41 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.50 A apart NBONDS: found 65301 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.32 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.44 A apart NBONDS: found 65304 intra-atom interactions --------------- step= 29000 at 14.50000 ps -------------------------------- | E(kin)+E(total)=1135.276 E(kin)=605.693 temperature=300.147 | | Etotal =529.582 grad(E)=68.874 E(BOND)=228.861 E(ANGL)=442.263 | | E(DIHE)=0.000 E(IMPR)=90.566 E(VDW )=-213.845 E(ELEC)=-138.699 | | E(CDIH)=5.295 E(NOE )=95.414 E(PLAN)=19.728 | ------------------------------------------------------------------------------- %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.40 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.47 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.36 A apart NBONDS: found 65314 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.35 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.41 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.42 A apart NBONDS: found 65403 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.34 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.34 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.47 A apart NBONDS: found 65469 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.33 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.34 A apart NBONDS: found 65539 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.40 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.39 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.47 A apart NBONDS: found 65637 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.31 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.44 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.38 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.48 A apart %atoms "A -14 -ADE -O5' " and "A -14 -ADE -H8 " only 1.50 A apart NBONDS: found 65780 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.32 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.43 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.44 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.48 A apart NBONDS: found 65804 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.41 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.41 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.40 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.49 A apart NBONDS: found 65829 intra-atom interactions --------------- step= 29250 at 14.62500 ps -------------------------------- | E(kin)+E(total)=1148.566 E(kin)=606.863 temperature=300.726 | | Etotal =541.702 grad(E)=68.415 E(BOND)=227.020 E(ANGL)=420.694 | | E(DIHE)=0.000 E(IMPR)=94.455 E(VDW )=-201.997 E(ELEC)=-134.715 | | E(CDIH)=5.896 E(NOE )=112.102 E(PLAN)=18.245 | ------------------------------------------------------------------------------- %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.38 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.45 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.40 A apart NBONDS: found 65842 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -O5' " only 1.48 A apart %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.41 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.47 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.47 A apart NBONDS: found 65894 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.33 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.42 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.46 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.46 A apart NBONDS: found 65868 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.38 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.46 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.48 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.47 A apart NBONDS: found 65934 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -O5' " only 1.39 A apart %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.41 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.47 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.45 A apart NBONDS: found 65874 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.31 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.41 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.49 A apart NBONDS: found 65874 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.33 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.45 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.44 A apart NBONDS: found 65849 intra-atom interactions --------------- step= 29500 at 14.75000 ps -------------------------------- | E(kin)+E(total)=1147.679 E(kin)=589.565 temperature=292.154 | | Etotal =558.114 grad(E)=68.254 E(BOND)=250.282 E(ANGL)=404.773 | | E(DIHE)=0.000 E(IMPR)=96.454 E(VDW )=-211.954 E(ELEC)=-134.788 | | E(CDIH)=16.864 E(NOE )=112.845 E(PLAN)=23.638 | ------------------------------------------------------------------------------- %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.35 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.46 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.46 A apart NBONDS: found 65773 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.31 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.33 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.45 A apart NBONDS: found 65684 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.34 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.33 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.45 A apart NBONDS: found 65644 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.36 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.33 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.45 A apart NBONDS: found 65648 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.35 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.45 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.47 A apart NBONDS: found 65639 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.39 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.40 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.47 A apart NBONDS: found 65733 intra-atom interactions --------------- step= 29750 at 14.87500 ps -------------------------------- | E(kin)+E(total)=1143.594 E(kin)=599.590 temperature=297.122 | | Etotal =544.004 grad(E)=71.304 E(BOND)=231.065 E(ANGL)=439.113 | | E(DIHE)=0.000 E(IMPR)=96.977 E(VDW )=-205.489 E(ELEC)=-141.431 | | E(CDIH)=8.620 E(NOE )=96.491 E(PLAN)=18.658 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -HO2'" and "A -10 -CYT -O5' " only 1.48 A apart %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.34 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.37 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.46 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.49 A apart NBONDS: found 65768 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.40 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.37 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.45 A apart NBONDS: found 65783 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.35 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.39 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.37 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.50 A apart NBONDS: found 65933 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.41 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.39 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.36 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.47 A apart %atoms "A -14 -ADE -O2' " and "A -15 -CYT -H5' " only 1.49 A apart NBONDS: found 65964 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.28 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.50 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.47 A apart %atoms "A -14 -ADE -O2' " and "A -15 -CYT -H5' " only 1.49 A apart NBONDS: found 65984 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -O5' " only 1.44 A apart %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.33 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.43 A apart %atoms "A -12 -URI -H3 " and "A -14 -ADE -H61 " only 1.49 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.48 A apart NBONDS: found 65981 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -O5' " only 1.44 A apart %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.31 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.48 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.44 A apart NBONDS: found 66004 intra-atom interactions --------------- step= 30000 at 15.00000 ps -------------------------------- | E(kin)+E(total)=1131.765 E(kin)=620.583 temperature=307.525 | | Etotal =511.181 grad(E)=68.319 E(BOND)=225.296 E(ANGL)=407.782 | | E(DIHE)=0.000 E(IMPR)=91.387 E(VDW )=-199.196 E(ELEC)=-139.195 | | E(CDIH)=10.815 E(NOE )=94.545 E(PLAN)=19.748 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=1138.536 E(kin)=605.529 temperature=300.065 | | Etotal =533.008 grad(E)=68.062 E(BOND)=228.610 E(ANGL)=422.574 | | E(DIHE)=0.000 E(IMPR)=93.656 E(VDW )=-203.683 E(ELEC)=-141.225 | | E(CDIH)=10.196 E(NOE )=103.522 E(PLAN)=19.359 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=9.081 E(kin)=12.521 temperature=6.205 | | Etotal =15.108 grad(E)=1.468 E(BOND)=9.935 E(ANGL)=13.206 | | E(DIHE)=0.000 E(IMPR)=6.616 E(VDW )=7.403 E(ELEC)=3.604 | | E(CDIH)=3.031 E(NOE )=7.557 E(PLAN)=2.042 | ------------------------------------------------------------------------------- --------------- averages for last 30000 steps ----------------------------- | E(kin)+E(total)=1136.023 E(kin)=605.294 temperature=299.949 | | Etotal =530.729 grad(E)=66.161 E(BOND)=221.335 E(ANGL)=421.952 | | E(DIHE)=0.000 E(IMPR)=92.836 E(VDW )=-204.245 E(ELEC)=-136.257 | | E(CDIH)=10.754 E(NOE )=105.495 E(PLAN)=18.860 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 30000 steps ----------------------- | E(kin)+E(total)=15.714 E(kin)=13.406 temperature=6.643 | | Etotal =17.357 grad(E)=1.574 E(BOND)=11.521 E(ANGL)=14.329 | | E(DIHE)=0.000 E(IMPR)=6.706 E(VDW )=8.853 E(ELEC)=6.946 | | E(CDIH)=3.299 E(NOE )=11.007 E(PLAN)=2.310 | ------------------------------------------------------------------------------- %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.35 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.39 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.43 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.48 A apart NBONDS: found 66044 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.31 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.37 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.39 A apart NBONDS: found 66049 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.32 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.41 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.41 A apart NBONDS: found 66048 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.28 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.40 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.47 A apart NBONDS: found 66033 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.40 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.48 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.44 A apart NBONDS: found 66037 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.36 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.35 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.46 A apart NBONDS: found 65998 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.35 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.44 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.50 A apart NBONDS: found 65965 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.36 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.45 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.46 A apart NBONDS: found 65847 intra-atom interactions --------------- step= 30250 at 15.12500 ps -------------------------------- | E(kin)+E(total)=1144.673 E(kin)=625.477 temperature=309.950 | | Etotal =519.196 grad(E)=66.675 E(BOND)=204.951 E(ANGL)=423.040 | | E(DIHE)=0.000 E(IMPR)=95.294 E(VDW )=-207.504 E(ELEC)=-138.637 | | E(CDIH)=12.975 E(NOE )=109.151 E(PLAN)=19.927 | ------------------------------------------------------------------------------- %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.43 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.40 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.46 A apart NBONDS: found 65769 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.37 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.35 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.49 A apart NBONDS: found 65690 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.43 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.30 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.40 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.47 A apart NBONDS: found 65651 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.34 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.39 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.35 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.46 A apart NBONDS: found 65681 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.44 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.45 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.40 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.43 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.48 A apart NBONDS: found 65697 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.35 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.39 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.40 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.50 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.44 A apart NBONDS: found 65772 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.42 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.48 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.40 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.45 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.45 A apart NBONDS: found 65834 intra-atom interactions --------------- step= 30500 at 15.25000 ps -------------------------------- | E(kin)+E(total)=1130.306 E(kin)=604.878 temperature=299.743 | | Etotal =525.428 grad(E)=67.431 E(BOND)=235.465 E(ANGL)=405.148 | | E(DIHE)=0.000 E(IMPR)=87.299 E(VDW )=-197.102 E(ELEC)=-133.534 | | E(CDIH)=9.126 E(NOE )=98.202 E(PLAN)=20.823 | ------------------------------------------------------------------------------- %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.45 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.37 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.43 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.46 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.49 A apart NBONDS: found 65911 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.34 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.48 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.40 A apart NBONDS: found 65853 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.32 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.39 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.46 A apart NBONDS: found 65766 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.34 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.41 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.43 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.49 A apart NBONDS: found 65695 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.38 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.40 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.40 A apart NBONDS: found 65642 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.36 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.50 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.42 A apart NBONDS: found 65506 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.38 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.48 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.36 A apart NBONDS: found 65444 intra-atom interactions --------------- step= 30750 at 15.37500 ps -------------------------------- | E(kin)+E(total)=1137.020 E(kin)=587.201 temperature=290.983 | | Etotal =549.819 grad(E)=70.100 E(BOND)=235.964 E(ANGL)=433.116 | | E(DIHE)=0.000 E(IMPR)=100.069 E(VDW )=-206.952 E(ELEC)=-137.418 | | E(CDIH)=9.245 E(NOE )=97.266 E(PLAN)=18.529 | ------------------------------------------------------------------------------- %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.35 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.37 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.44 A apart NBONDS: found 65299 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -O5' " only 1.42 A apart %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.37 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.35 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.41 A apart NBONDS: found 65247 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.35 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.42 A apart NBONDS: found 65135 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.37 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.38 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.49 A apart NBONDS: found 65042 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.36 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.45 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.39 A apart NBONDS: found 65010 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.35 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.41 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.48 A apart NBONDS: found 64995 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -O5' " only 1.49 A apart %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.39 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.33 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.45 A apart NBONDS: found 65049 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.36 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.36 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.48 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.49 A apart NBONDS: found 65102 intra-atom interactions --------------- step= 31000 at 15.50000 ps -------------------------------- | E(kin)+E(total)=1138.921 E(kin)=624.878 temperature=309.653 | | Etotal =514.043 grad(E)=68.182 E(BOND)=216.063 E(ANGL)=414.135 | | E(DIHE)=0.000 E(IMPR)=91.705 E(VDW )=-215.517 E(ELEC)=-138.934 | | E(CDIH)=12.763 E(NOE )=108.556 E(PLAN)=25.273 | ------------------------------------------------------------------------------- %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.43 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.34 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.39 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.48 A apart NBONDS: found 65183 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -O5' " only 1.49 A apart %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.34 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.45 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.47 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.48 A apart NBONDS: found 65205 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.45 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.39 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.44 A apart %atoms "A -12 -URI -O4 " and "A -14 -ADE -H61 " only 1.43 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.44 A apart NBONDS: found 65218 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.50 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.41 A apart %atoms "A -12 -URI -O4 " and "A -14 -ADE -H61 " only 1.42 A apart NBONDS: found 65235 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.39 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.40 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.43 A apart %atoms "A -12 -URI -O4 " and "A -14 -ADE -H61 " only 1.42 A apart NBONDS: found 65210 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.33 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.37 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.40 A apart %atoms "A -12 -URI -O4 " and "A -14 -ADE -H61 " only 1.48 A apart NBONDS: found 65250 intra-atom interactions --------------- step= 31250 at 15.62500 ps -------------------------------- | E(kin)+E(total)=1140.005 E(kin)=588.040 temperature=291.398 | | Etotal =551.965 grad(E)=68.574 E(BOND)=220.019 E(ANGL)=412.786 | | E(DIHE)=0.000 E(IMPR)=100.329 E(VDW )=-192.687 E(ELEC)=-141.682 | | E(CDIH)=17.402 E(NOE )=111.346 E(PLAN)=24.453 | ------------------------------------------------------------------------------- %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.39 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.44 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.47 A apart NBONDS: found 65238 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -O5' " only 1.49 A apart %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.36 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.38 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.44 A apart NBONDS: found 65275 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.46 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.47 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.41 A apart NBONDS: found 65270 intra-atom interactions %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.48 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.39 A apart NBONDS: found 65304 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -O5' " only 1.46 A apart %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.30 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.44 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.41 A apart NBONDS: found 65243 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -O5' " only 1.35 A apart %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.49 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.37 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.46 A apart NBONDS: found 65240 intra-atom interactions --------------- step= 31500 at 15.75000 ps -------------------------------- | E(kin)+E(total)=1146.564 E(kin)=615.727 temperature=305.119 | | Etotal =530.837 grad(E)=67.532 E(BOND)=230.133 E(ANGL)=410.961 | | E(DIHE)=0.000 E(IMPR)=91.211 E(VDW )=-209.782 E(ELEC)=-126.533 | | E(CDIH)=17.714 E(NOE )=102.053 E(PLAN)=15.079 | ------------------------------------------------------------------------------- %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.44 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.33 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.42 A apart NBONDS: found 65259 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.41 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.47 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.42 A apart NBONDS: found 65353 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -O5' " only 1.47 A apart %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.36 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.50 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.44 A apart NBONDS: found 65379 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -O5' " only 1.46 A apart %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.36 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.44 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.44 A apart NBONDS: found 65408 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -O5' " only 1.46 A apart %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.47 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.45 A apart NBONDS: found 65446 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.37 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.36 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.44 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.48 A apart NBONDS: found 65508 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -O5' " only 1.47 A apart %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.40 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.34 A apart NBONDS: found 65602 intra-atom interactions --------------- step= 31750 at 15.87500 ps -------------------------------- | E(kin)+E(total)=1138.898 E(kin)=607.042 temperature=300.815 | | Etotal =531.856 grad(E)=69.282 E(BOND)=234.284 E(ANGL)=422.271 | | E(DIHE)=0.000 E(IMPR)=91.679 E(VDW )=-203.518 E(ELEC)=-138.151 | | E(CDIH)=14.896 E(NOE )=91.936 E(PLAN)=18.458 | ------------------------------------------------------------------------------- %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.34 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.41 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.39 A apart NBONDS: found 65700 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.40 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.38 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.38 A apart NBONDS: found 65792 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.41 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.40 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.38 A apart NBONDS: found 65844 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.40 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.41 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.36 A apart NBONDS: found 65897 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.35 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.46 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.40 A apart NBONDS: found 65899 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.40 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.42 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.39 A apart NBONDS: found 65946 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -O5' " only 1.45 A apart %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.38 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.46 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.40 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.49 A apart NBONDS: found 65996 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -O5' " only 1.45 A apart %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.42 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.34 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.39 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.49 A apart NBONDS: found 66007 intra-atom interactions --------------- step= 32000 at 16.00000 ps -------------------------------- | E(kin)+E(total)=1152.327 E(kin)=593.774 temperature=294.240 | | Etotal =558.553 grad(E)=68.545 E(BOND)=226.777 E(ANGL)=433.327 | | E(DIHE)=0.000 E(IMPR)=100.548 E(VDW )=-197.662 E(ELEC)=-128.493 | | E(CDIH)=12.607 E(NOE )=95.059 E(PLAN)=16.390 | ------------------------------------------------------------------------------- %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.43 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.41 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.36 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.48 A apart NBONDS: found 66024 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.39 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.34 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.42 A apart NBONDS: found 66045 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.40 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.39 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.46 A apart %atoms "A -12 -URI -O4 " and "A -14 -ADE -H61 " only 1.41 A apart NBONDS: found 66064 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -O5' " only 1.47 A apart %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.33 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.47 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.36 A apart %atoms "A -12 -URI -O4 " and "A -14 -ADE -H61 " only 1.38 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.49 A apart NBONDS: found 66084 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -O5' " only 1.42 A apart %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.41 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.42 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.45 A apart %atoms "A -12 -URI -O4 " and "A -14 -ADE -H61 " only 1.45 A apart NBONDS: found 66086 intra-atom interactions %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.36 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.44 A apart %atoms "A -12 -URI -O4 " and "A -14 -ADE -H61 " only 1.48 A apart NBONDS: found 66117 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.45 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.42 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.38 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.48 A apart NBONDS: found 66128 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.44 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.42 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.36 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.45 A apart NBONDS: found 66096 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.44 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.48 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.46 A apart NBONDS: found 66119 intra-atom interactions --------------- step= 32250 at 16.12500 ps -------------------------------- | E(kin)+E(total)=1129.082 E(kin)=607.779 temperature=301.180 | | Etotal =521.303 grad(E)=67.520 E(BOND)=236.281 E(ANGL)=398.229 | | E(DIHE)=0.000 E(IMPR)=95.068 E(VDW )=-197.778 E(ELEC)=-143.521 | | E(CDIH)=19.444 E(NOE )=95.507 E(PLAN)=18.074 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -HO2'" and "A -10 -CYT -O5' " only 1.44 A apart %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.37 A apart NBONDS: found 66131 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.32 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.44 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.48 A apart NBONDS: found 66124 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.38 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.44 A apart NBONDS: found 66055 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.33 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.40 A apart NBONDS: found 66077 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.34 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.45 A apart NBONDS: found 65956 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.25 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.45 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.41 A apart NBONDS: found 65843 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.32 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.44 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.45 A apart NBONDS: found 65787 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.26 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.35 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.47 A apart NBONDS: found 65685 intra-atom interactions --------------- step= 32500 at 16.25000 ps -------------------------------- | E(kin)+E(total)=1154.579 E(kin)=611.012 temperature=302.782 | | Etotal =543.567 grad(E)=68.649 E(BOND)=238.258 E(ANGL)=405.795 | | E(DIHE)=0.000 E(IMPR)=97.430 E(VDW )=-185.916 E(ELEC)=-131.460 | | E(CDIH)=13.121 E(NOE )=89.586 E(PLAN)=16.753 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=1138.117 E(kin)=605.395 temperature=299.999 | | Etotal =532.722 grad(E)=68.047 E(BOND)=228.117 E(ANGL)=422.784 | | E(DIHE)=0.000 E(IMPR)=94.583 E(VDW )=-202.123 E(ELEC)=-136.232 | | E(CDIH)=10.709 E(NOE )=97.214 E(PLAN)=17.670 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=8.054 E(kin)=12.471 temperature=6.180 | | Etotal =14.443 grad(E)=1.347 E(BOND)=10.269 E(ANGL)=12.722 | | E(DIHE)=0.000 E(IMPR)=6.440 E(VDW )=6.925 E(ELEC)=4.948 | | E(CDIH)=3.599 E(NOE )=7.844 E(PLAN)=2.580 | ------------------------------------------------------------------------------- --------------- averages for last 32500 steps ----------------------------- | E(kin)+E(total)=1136.184 E(kin)=605.302 temperature=299.953 | | Etotal =530.882 grad(E)=66.306 E(BOND)=221.856 E(ANGL)=422.016 | | E(DIHE)=0.000 E(IMPR)=92.971 E(VDW )=-204.082 E(ELEC)=-136.255 | | E(CDIH)=10.750 E(NOE )=104.858 E(PLAN)=18.769 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 32500 steps ----------------------- | E(kin)+E(total)=15.273 E(kin)=13.336 temperature=6.609 | | Etotal =17.159 grad(E)=1.636 E(BOND)=11.571 E(ANGL)=14.214 | | E(DIHE)=0.000 E(IMPR)=6.702 E(VDW )=8.738 E(ELEC)=6.813 | | E(CDIH)=3.323 E(NOE )=11.020 E(PLAN)=2.353 | ------------------------------------------------------------------------------- %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.31 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.46 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.47 A apart NBONDS: found 65634 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.31 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.41 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.48 A apart NBONDS: found 65620 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.40 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.45 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.40 A apart NBONDS: found 65688 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.39 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.39 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.37 A apart NBONDS: found 65736 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.39 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.38 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.39 A apart NBONDS: found 65810 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.45 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.43 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.30 A apart NBONDS: found 65899 intra-atom interactions %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.42 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.33 A apart NBONDS: found 65917 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.45 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.40 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.42 A apart NBONDS: found 65929 intra-atom interactions --------------- step= 32750 at 16.37500 ps -------------------------------- | E(kin)+E(total)=1139.578 E(kin)=601.764 temperature=298.199 | | Etotal =537.814 grad(E)=68.550 E(BOND)=215.787 E(ANGL)=414.867 | | E(DIHE)=0.000 E(IMPR)=117.375 E(VDW )=-204.609 E(ELEC)=-137.951 | | E(CDIH)=12.938 E(NOE )=102.417 E(PLAN)=16.989 | ------------------------------------------------------------------------------- %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.40 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.41 A apart NBONDS: found 65945 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.48 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.42 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.40 A apart NBONDS: found 65943 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -O5' " only 1.49 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.49 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.34 A apart NBONDS: found 65965 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.47 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.38 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.42 A apart NBONDS: found 65926 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.44 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.37 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.37 A apart NBONDS: found 65981 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -O5' " only 1.48 A apart %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.34 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.40 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.41 A apart NBONDS: found 65954 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -O5' " only 1.47 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.48 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.47 A apart %atoms "A -12 -URI -O4 " and "A -14 -ADE -H61 " only 1.48 A apart NBONDS: found 65951 intra-atom interactions --------------- step= 33000 at 16.50000 ps -------------------------------- | E(kin)+E(total)=1140.243 E(kin)=586.111 temperature=290.443 | | Etotal =554.132 grad(E)=70.600 E(BOND)=229.488 E(ANGL)=452.206 | | E(DIHE)=0.000 E(IMPR)=103.305 E(VDW )=-211.496 E(ELEC)=-139.826 | | E(CDIH)=14.026 E(NOE )=88.639 E(PLAN)=17.789 | ------------------------------------------------------------------------------- %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.35 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.33 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.49 A apart NBONDS: found 65928 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -O5' " only 1.48 A apart %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.50 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.40 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.47 A apart NBONDS: found 66042 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.40 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.49 A apart NBONDS: found 66146 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.38 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.49 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.46 A apart NBONDS: found 66187 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.34 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.45 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.45 A apart NBONDS: found 66136 intra-atom interactions %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.39 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.44 A apart NBONDS: found 66162 intra-atom interactions --------------- step= 33250 at 16.62500 ps -------------------------------- | E(kin)+E(total)=1132.894 E(kin)=604.993 temperature=299.800 | | Etotal =527.901 grad(E)=66.320 E(BOND)=221.746 E(ANGL)=428.865 | | E(DIHE)=0.000 E(IMPR)=91.813 E(VDW )=-187.334 E(ELEC)=-141.354 | | E(CDIH)=10.031 E(NOE )=84.211 E(PLAN)=19.922 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -HO2'" and "A -10 -CYT -O5' " only 1.49 A apart %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.45 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.44 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.33 A apart %atoms "A -12 -URI -O4 " and "A -14 -ADE -H61 " only 1.46 A apart NBONDS: found 66177 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.44 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.40 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.30 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.47 A apart NBONDS: found 66151 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.41 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.38 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.36 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.48 A apart NBONDS: found 66126 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.42 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.38 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.43 A apart NBONDS: found 66128 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.28 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.42 A apart %atoms "A -12 -URI -O4 " and "A -14 -ADE -H61 " only 1.41 A apart NBONDS: found 66116 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -O5' " only 1.42 A apart %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.25 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.46 A apart %atoms "A -12 -URI -O4 " and "A -14 -ADE -H61 " only 1.38 A apart NBONDS: found 66141 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.35 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.44 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.45 A apart %atoms "A -12 -URI -O4 " and "A -14 -ADE -H61 " only 1.42 A apart NBONDS: found 66133 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -O5' " only 1.47 A apart %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.34 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.35 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.43 A apart %atoms "A -12 -URI -O4 " and "A -14 -ADE -H61 " only 1.39 A apart NBONDS: found 66079 intra-atom interactions --------------- step= 33500 at 16.75000 ps -------------------------------- | E(kin)+E(total)=1139.160 E(kin)=606.507 temperature=300.550 | | Etotal =532.653 grad(E)=65.883 E(BOND)=212.162 E(ANGL)=441.614 | | E(DIHE)=0.000 E(IMPR)=86.058 E(VDW )=-197.718 E(ELEC)=-141.966 | | E(CDIH)=17.972 E(NOE )=98.199 E(PLAN)=16.331 | ------------------------------------------------------------------------------- %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.35 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.36 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.34 A apart %atoms "A -12 -URI -O4 " and "A -14 -ADE -H61 " only 1.41 A apart NBONDS: found 66077 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -O5' " only 1.47 A apart %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.36 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.42 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.35 A apart %atoms "A -12 -URI -O4 " and "A -14 -ADE -H61 " only 1.47 A apart NBONDS: found 66062 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.37 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.43 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.44 A apart %atoms "A -12 -URI -O4 " and "A -14 -ADE -H61 " only 1.47 A apart NBONDS: found 65996 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.32 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.37 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.49 A apart NBONDS: found 65991 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.42 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.37 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.39 A apart NBONDS: found 65949 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.32 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.45 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.41 A apart NBONDS: found 65922 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.43 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.41 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.38 A apart NBONDS: found 65973 intra-atom interactions --------------- step= 33750 at 16.87500 ps -------------------------------- | E(kin)+E(total)=1142.234 E(kin)=614.129 temperature=304.327 | | Etotal =528.105 grad(E)=67.376 E(BOND)=205.558 E(ANGL)=452.434 | | E(DIHE)=0.000 E(IMPR)=88.802 E(VDW )=-210.969 E(ELEC)=-137.093 | | E(CDIH)=9.180 E(NOE )=100.628 E(PLAN)=19.567 | ------------------------------------------------------------------------------- %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.31 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.42 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.34 A apart NBONDS: found 66024 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.35 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.31 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.38 A apart %atoms "A -12 -URI -O4 " and "A -14 -ADE -H61 " only 1.47 A apart NBONDS: found 66079 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.46 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.46 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.35 A apart %atoms "A -12 -URI -O4 " and "A -14 -ADE -H61 " only 1.34 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.45 A apart NBONDS: found 66187 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.41 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.47 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.33 A apart %atoms "A -12 -URI -O4 " and "A -14 -ADE -H61 " only 1.42 A apart NBONDS: found 66328 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -O5' " only 1.41 A apart %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.39 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.44 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.29 A apart NBONDS: found 66323 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.39 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.36 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.36 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.44 A apart NBONDS: found 66366 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.42 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.39 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.29 A apart %atoms "A -12 -URI -O4 " and "A -14 -ADE -H61 " only 1.47 A apart NBONDS: found 66387 intra-atom interactions --------------- step= 34000 at 17.00000 ps -------------------------------- | E(kin)+E(total)=1120.745 E(kin)=619.141 temperature=306.810 | | Etotal =501.604 grad(E)=67.358 E(BOND)=218.731 E(ANGL)=424.599 | | E(DIHE)=0.000 E(IMPR)=88.085 E(VDW )=-210.302 E(ELEC)=-143.795 | | E(CDIH)=13.220 E(NOE )=94.371 E(PLAN)=16.694 | ------------------------------------------------------------------------------- %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.40 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.41 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.46 A apart NBONDS: found 66417 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.31 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.48 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.42 A apart NBONDS: found 66476 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.31 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.44 A apart NBONDS: found 66569 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.41 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.46 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.47 A apart NBONDS: found 66677 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.36 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.36 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.49 A apart NBONDS: found 66710 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.33 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.33 A apart NBONDS: found 66728 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.35 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.48 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.45 A apart NBONDS: found 66664 intra-atom interactions --------------- step= 34250 at 17.12500 ps -------------------------------- | E(kin)+E(total)=1134.701 E(kin)=598.440 temperature=296.552 | | Etotal =536.261 grad(E)=67.220 E(BOND)=235.407 E(ANGL)=448.026 | | E(DIHE)=0.000 E(IMPR)=89.658 E(VDW )=-211.915 E(ELEC)=-148.780 | | E(CDIH)=11.294 E(NOE )=93.306 E(PLAN)=19.266 | ------------------------------------------------------------------------------- %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.35 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.39 A apart NBONDS: found 66687 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -O5' " only 1.43 A apart %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.39 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.40 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.43 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.50 A apart NBONDS: found 66705 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.48 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.41 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.39 A apart NBONDS: found 66627 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.35 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.45 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.40 A apart NBONDS: found 66514 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -O5' " only 1.47 A apart %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.38 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.47 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.49 A apart NBONDS: found 66459 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.36 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.38 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.48 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.47 A apart NBONDS: found 66355 intra-atom interactions --------------- step= 34500 at 17.25000 ps -------------------------------- | E(kin)+E(total)=1150.441 E(kin)=626.854 temperature=310.633 | | Etotal =523.587 grad(E)=65.795 E(BOND)=217.666 E(ANGL)=425.001 | | E(DIHE)=0.000 E(IMPR)=88.017 E(VDW )=-203.918 E(ELEC)=-147.218 | | E(CDIH)=5.912 E(NOE )=118.238 E(PLAN)=19.890 | ------------------------------------------------------------------------------- %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.45 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.41 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.43 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.42 A apart NBONDS: found 66330 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.39 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.44 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.35 A apart NBONDS: found 66286 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.49 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.35 A apart NBONDS: found 66169 intra-atom interactions %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.48 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.38 A apart NBONDS: found 66157 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.47 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.46 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.40 A apart NBONDS: found 66133 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.41 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.46 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.41 A apart NBONDS: found 66056 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -O5' " only 1.47 A apart %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.35 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.37 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.40 A apart NBONDS: found 65948 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.40 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.41 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.40 A apart NBONDS: found 65932 intra-atom interactions --------------- step= 34750 at 17.37500 ps -------------------------------- | E(kin)+E(total)=1138.757 E(kin)=589.640 temperature=292.191 | | Etotal =549.117 grad(E)=68.681 E(BOND)=212.064 E(ANGL)=436.626 | | E(DIHE)=0.000 E(IMPR)=108.702 E(VDW )=-202.361 E(ELEC)=-146.828 | | E(CDIH)=9.125 E(NOE )=111.481 E(PLAN)=20.308 | ------------------------------------------------------------------------------- %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.39 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.32 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.32 A apart NBONDS: found 65947 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.33 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.38 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.44 A apart NBONDS: found 65953 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -O5' " only 1.42 A apart %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.37 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.45 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.40 A apart NBONDS: found 66003 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.30 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.47 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.50 A apart NBONDS: found 66019 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.37 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.43 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.47 A apart NBONDS: found 65998 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.36 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.34 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.49 A apart %atoms "A -12 -URI -O4 " and "A -14 -ADE -H61 " only 1.50 A apart NBONDS: found 66028 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.34 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.41 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.43 A apart NBONDS: found 66100 intra-atom interactions --------------- step= 35000 at 17.50000 ps -------------------------------- | E(kin)+E(total)=1128.038 E(kin)=595.405 temperature=295.048 | | Etotal =532.633 grad(E)=67.585 E(BOND)=232.483 E(ANGL)=448.906 | | E(DIHE)=0.000 E(IMPR)=88.497 E(VDW )=-223.505 E(ELEC)=-145.656 | | E(CDIH)=10.485 E(NOE )=104.778 E(PLAN)=16.645 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=1136.909 E(kin)=605.591 temperature=300.096 | | Etotal =531.319 grad(E)=67.078 E(BOND)=222.588 E(ANGL)=430.616 | | E(DIHE)=0.000 E(IMPR)=93.176 E(VDW )=-207.854 E(ELEC)=-141.498 | | E(CDIH)=11.288 E(NOE )=104.148 E(PLAN)=18.855 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=8.411 E(kin)=12.853 temperature=6.369 | | Etotal =14.881 grad(E)=1.493 E(BOND)=10.375 E(ANGL)=14.398 | | E(DIHE)=0.000 E(IMPR)=6.616 E(VDW )=8.949 E(ELEC)=5.277 | | E(CDIH)=3.940 E(NOE )=10.714 E(PLAN)=2.148 | ------------------------------------------------------------------------------- --------------- averages for last 35000 steps ----------------------------- | E(kin)+E(total)=1136.236 E(kin)=605.323 temperature=299.963 | | Etotal =530.913 grad(E)=66.361 E(BOND)=221.909 E(ANGL)=422.630 | | E(DIHE)=0.000 E(IMPR)=92.985 E(VDW )=-204.352 E(ELEC)=-136.630 | | E(CDIH)=10.789 E(NOE )=104.807 E(PLAN)=18.775 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 35000 steps ----------------------- | E(kin)+E(total)=14.889 E(kin)=13.302 temperature=6.592 | | Etotal =17.007 grad(E)=1.639 E(BOND)=11.492 E(ANGL)=14.398 | | E(DIHE)=0.000 E(IMPR)=6.696 E(VDW )=8.807 E(ELEC)=6.849 | | E(CDIH)=3.374 E(NOE )=11.000 E(PLAN)=2.339 | ------------------------------------------------------------------------------- %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.39 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.41 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.41 A apart NBONDS: found 66186 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.43 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.43 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.42 A apart NBONDS: found 66340 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.39 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.42 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.39 A apart NBONDS: found 66397 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.44 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.38 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.41 A apart NBONDS: found 66472 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.45 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.46 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.41 A apart %atoms "A -12 -URI -O4 " and "A -14 -ADE -H61 " only 1.46 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.48 A apart NBONDS: found 66474 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.33 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.42 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.35 A apart %atoms "A -12 -URI -O4 " and "A -14 -ADE -H61 " only 1.46 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.45 A apart NBONDS: found 66498 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.34 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.37 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.41 A apart %atoms "A -12 -URI -O4 " and "A -14 -ADE -H61 " only 1.39 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.43 A apart NBONDS: found 66488 intra-atom interactions --------------- step= 35250 at 17.62500 ps -------------------------------- | E(kin)+E(total)=1130.564 E(kin)=593.510 temperature=294.109 | | Etotal =537.054 grad(E)=65.239 E(BOND)=230.446 E(ANGL)=447.442 | | E(DIHE)=0.000 E(IMPR)=91.908 E(VDW )=-197.005 E(ELEC)=-141.302 | | E(CDIH)=8.334 E(NOE )=79.161 E(PLAN)=18.069 | ------------------------------------------------------------------------------- %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.34 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.39 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.43 A apart %atoms "A -12 -URI -O4 " and "A -14 -ADE -H61 " only 1.41 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.44 A apart NBONDS: found 66579 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.39 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.42 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.39 A apart %atoms "A -12 -URI -O4 " and "A -14 -ADE -H61 " only 1.42 A apart NBONDS: found 66627 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.28 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.50 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.48 A apart %atoms "A -12 -URI -O4 " and "A -14 -ADE -H61 " only 1.45 A apart NBONDS: found 66656 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.45 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.38 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.33 A apart %atoms "A -12 -URI -O4 " and "A -14 -ADE -H61 " only 1.36 A apart NBONDS: found 66747 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.45 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.36 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.37 A apart %atoms "A -12 -URI -O4 " and "A -14 -ADE -H61 " only 1.34 A apart %atoms "A -13 -ADE -HO2'" and "A -14 -ADE -H5' " only 1.48 A apart NBONDS: found 66732 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -O5' " only 1.49 A apart %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.43 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.36 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.37 A apart %atoms "A -12 -URI -O4 " and "A -14 -ADE -H61 " only 1.50 A apart NBONDS: found 66711 intra-atom interactions --------------- step= 35500 at 17.75000 ps -------------------------------- | E(kin)+E(total)=1123.829 E(kin)=583.958 temperature=289.375 | | Etotal =539.871 grad(E)=65.656 E(BOND)=230.855 E(ANGL)=428.922 | | E(DIHE)=0.000 E(IMPR)=96.865 E(VDW )=-200.936 E(ELEC)=-144.267 | | E(CDIH)=10.808 E(NOE )=94.886 E(PLAN)=22.738 | ------------------------------------------------------------------------------- %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.36 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.36 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.40 A apart %atoms "A -12 -URI -O4 " and "A -14 -ADE -H61 " only 1.37 A apart NBONDS: found 66601 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.37 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.43 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.46 A apart %atoms "A -12 -URI -O4 " and "A -14 -ADE -H61 " only 1.39 A apart NBONDS: found 66483 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.35 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.43 A apart %atoms "A -12 -URI -O4 " and "A -14 -ADE -H61 " only 1.50 A apart NBONDS: found 66358 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.36 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.46 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.48 A apart NBONDS: found 66204 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -O5' " only 1.47 A apart %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.43 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.43 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.41 A apart NBONDS: found 66081 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -O5' " only 1.48 A apart %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.39 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.43 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.35 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.48 A apart NBONDS: found 65954 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -O5' " only 1.50 A apart %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.28 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.42 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.32 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.48 A apart NBONDS: found 65860 intra-atom interactions --------------- step= 35750 at 17.87500 ps -------------------------------- | E(kin)+E(total)=1131.415 E(kin)=609.582 temperature=302.073 | | Etotal =521.833 grad(E)=68.675 E(BOND)=230.901 E(ANGL)=411.818 | | E(DIHE)=0.000 E(IMPR)=94.746 E(VDW )=-204.776 E(ELEC)=-139.143 | | E(CDIH)=7.180 E(NOE )=105.618 E(PLAN)=15.490 | ------------------------------------------------------------------------------- %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.44 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.34 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.34 A apart NBONDS: found 65802 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.35 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.39 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.35 A apart NBONDS: found 65653 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.39 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.42 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.34 A apart NBONDS: found 65543 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.39 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.33 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.50 A apart NBONDS: found 65440 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -O5' " only 1.40 A apart %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.45 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.47 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.36 A apart NBONDS: found 65343 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.43 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.37 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.35 A apart NBONDS: found 65305 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.36 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.38 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.41 A apart NBONDS: found 65219 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.32 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.37 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.44 A apart NBONDS: found 65145 intra-atom interactions --------------- step= 36000 at 18.00000 ps -------------------------------- | E(kin)+E(total)=1136.203 E(kin)=609.398 temperature=301.982 | | Etotal =526.805 grad(E)=66.212 E(BOND)=232.800 E(ANGL)=416.242 | | E(DIHE)=0.000 E(IMPR)=87.207 E(VDW )=-203.285 E(ELEC)=-135.728 | | E(CDIH)=6.856 E(NOE )=102.275 E(PLAN)=20.437 | ------------------------------------------------------------------------------- %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.39 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.42 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.47 A apart NBONDS: found 65040 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.45 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.43 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.36 A apart NBONDS: found 65016 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -O5' " only 1.49 A apart %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.43 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.40 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.42 A apart NBONDS: found 65067 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.41 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.47 A apart NBONDS: found 65178 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.41 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.43 A apart NBONDS: found 65270 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.47 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.46 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.50 A apart NBONDS: found 65361 intra-atom interactions --------------- step= 36250 at 18.12500 ps -------------------------------- | E(kin)+E(total)=1139.427 E(kin)=626.339 temperature=310.377 | | Etotal =513.088 grad(E)=63.979 E(BOND)=220.212 E(ANGL)=434.023 | | E(DIHE)=0.000 E(IMPR)=78.607 E(VDW )=-208.017 E(ELEC)=-147.145 | | E(CDIH)=9.184 E(NOE )=104.042 E(PLAN)=22.181 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -HO2'" and "A -10 -CYT -O5' " only 1.48 A apart %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.41 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.46 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.43 A apart NBONDS: found 65370 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -O5' " only 1.45 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.46 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.39 A apart NBONDS: found 65378 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.34 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.46 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.39 A apart NBONDS: found 65347 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.39 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.37 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.38 A apart NBONDS: found 65338 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.43 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.46 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.38 A apart NBONDS: found 65311 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.39 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.42 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.36 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.50 A apart NBONDS: found 65298 intra-atom interactions --------------- step= 36500 at 18.25000 ps -------------------------------- | E(kin)+E(total)=1120.536 E(kin)=589.406 temperature=292.075 | | Etotal =531.131 grad(E)=68.455 E(BOND)=227.076 E(ANGL)=415.451 | | E(DIHE)=0.000 E(IMPR)=96.959 E(VDW )=-181.985 E(ELEC)=-143.315 | | E(CDIH)=11.711 E(NOE )=83.374 E(PLAN)=21.860 | ------------------------------------------------------------------------------- %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.50 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.38 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.37 A apart NBONDS: found 65342 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.41 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.45 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.40 A apart NBONDS: found 65370 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -O5' " only 1.48 A apart %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.38 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.48 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.42 A apart NBONDS: found 65406 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -O5' " only 1.48 A apart %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.38 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.44 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.46 A apart NBONDS: found 65424 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.39 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.33 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.40 A apart %atoms "A -12 -URI -O4 " and "A -14 -ADE -H61 " only 1.48 A apart NBONDS: found 65504 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -O5' " only 1.49 A apart %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.32 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.41 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.46 A apart NBONDS: found 65491 intra-atom interactions --------------- step= 36750 at 18.37500 ps -------------------------------- | E(kin)+E(total)=1132.101 E(kin)=612.540 temperature=303.539 | | Etotal =519.561 grad(E)=65.258 E(BOND)=226.120 E(ANGL)=429.391 | | E(DIHE)=0.000 E(IMPR)=85.349 E(VDW )=-203.371 E(ELEC)=-136.376 | | E(CDIH)=11.257 E(NOE )=87.938 E(PLAN)=19.254 | ------------------------------------------------------------------------------- %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.35 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.47 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.47 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.49 A apart NBONDS: found 65543 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.29 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.32 A apart %atoms "A -12 -URI -O4 " and "A -14 -ADE -H61 " only 1.42 A apart NBONDS: found 65547 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.33 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.41 A apart %atoms "A -12 -URI -O4 " and "A -14 -ADE -H61 " only 1.44 A apart NBONDS: found 65508 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.32 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.49 A apart NBONDS: found 65497 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.36 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.41 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.41 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.46 A apart NBONDS: found 65419 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.35 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.36 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.30 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.48 A apart NBONDS: found 65372 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.41 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.35 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.37 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.50 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.47 A apart NBONDS: found 65391 intra-atom interactions --------------- step= 37000 at 18.50000 ps -------------------------------- | E(kin)+E(total)=1130.932 E(kin)=641.678 temperature=317.979 | | Etotal =489.253 grad(E)=63.069 E(BOND)=211.506 E(ANGL)=405.700 | | E(DIHE)=0.000 E(IMPR)=88.147 E(VDW )=-192.942 E(ELEC)=-140.567 | | E(CDIH)=10.957 E(NOE )=83.967 E(PLAN)=22.483 | ------------------------------------------------------------------------------- %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.29 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.39 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.42 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.45 A apart NBONDS: found 65369 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.31 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.44 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.38 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.44 A apart NBONDS: found 65328 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.40 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.44 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.44 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.48 A apart NBONDS: found 65309 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.37 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.48 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.35 A apart NBONDS: found 65315 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.37 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.46 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.33 A apart NBONDS: found 65315 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.42 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.44 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.42 A apart NBONDS: found 65354 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.28 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.38 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.39 A apart NBONDS: found 65333 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.34 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.34 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.43 A apart NBONDS: found 65347 intra-atom interactions --------------- step= 37250 at 18.62500 ps -------------------------------- | E(kin)+E(total)=1146.339 E(kin)=605.253 temperature=299.928 | | Etotal =541.086 grad(E)=66.167 E(BOND)=216.586 E(ANGL)=439.234 | | E(DIHE)=0.000 E(IMPR)=90.686 E(VDW )=-206.977 E(ELEC)=-143.556 | | E(CDIH)=16.658 E(NOE )=112.730 E(PLAN)=15.724 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -HO2'" and "A -10 -CYT -O5' " only 1.36 A apart %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.33 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.41 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.34 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.48 A apart NBONDS: found 65348 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.40 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.40 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.43 A apart NBONDS: found 65367 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -O5' " only 1.47 A apart %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.37 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.48 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.41 A apart %atoms "A -12 -URI -O4 " and "A -14 -ADE -H61 " only 1.46 A apart NBONDS: found 65429 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -O5' " only 1.41 A apart %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.39 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.37 A apart NBONDS: found 65429 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -O5' " only 1.48 A apart %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.28 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.42 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.46 A apart NBONDS: found 65499 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.42 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.35 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.41 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.50 A apart NBONDS: found 65425 intra-atom interactions --------------- step= 37500 at 18.75000 ps -------------------------------- | E(kin)+E(total)=1142.760 E(kin)=620.080 temperature=307.276 | | Etotal =522.680 grad(E)=65.831 E(BOND)=229.963 E(ANGL)=428.737 | | E(DIHE)=0.000 E(IMPR)=87.090 E(VDW )=-204.549 E(ELEC)=-146.737 | | E(CDIH)=7.288 E(NOE )=96.545 E(PLAN)=24.344 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=1131.799 E(kin)=605.429 temperature=300.015 | | Etotal =526.371 grad(E)=66.617 E(BOND)=226.696 E(ANGL)=424.604 | | E(DIHE)=0.000 E(IMPR)=90.282 E(VDW )=-202.620 E(ELEC)=-142.335 | | E(CDIH)=10.741 E(NOE )=100.072 E(PLAN)=18.931 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=8.145 E(kin)=12.186 temperature=6.039 | | Etotal =14.229 grad(E)=1.351 E(BOND)=10.254 E(ANGL)=13.357 | | E(DIHE)=0.000 E(IMPR)=5.940 E(VDW )=7.512 E(ELEC)=3.716 | | E(CDIH)=3.534 E(NOE )=8.991 E(PLAN)=2.089 | ------------------------------------------------------------------------------- --------------- averages for last 37500 steps ----------------------------- | E(kin)+E(total)=1135.940 E(kin)=605.330 temperature=299.966 | | Etotal =530.611 grad(E)=66.378 E(BOND)=222.228 E(ANGL)=422.762 | | E(DIHE)=0.000 E(IMPR)=92.805 E(VDW )=-204.236 E(ELEC)=-137.010 | | E(CDIH)=10.786 E(NOE )=104.491 E(PLAN)=18.785 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 37500 steps ----------------------- | E(kin)+E(total)=14.579 E(kin)=13.231 temperature=6.556 | | Etotal =16.874 grad(E)=1.622 E(BOND)=11.476 E(ANGL)=14.340 | | E(DIHE)=0.000 E(IMPR)=6.683 E(VDW )=8.738 E(ELEC)=6.836 | | E(CDIH)=3.385 E(NOE )=10.941 E(PLAN)=2.324 | ------------------------------------------------------------------------------- %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.41 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.38 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.41 A apart NBONDS: found 65419 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.45 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.45 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.34 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.40 A apart %atoms "A -13 -ADE -HO2'" and "A -14 -ADE -H5' " only 1.49 A apart NBONDS: found 65376 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.45 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.50 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.40 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.45 A apart NBONDS: found 65369 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.43 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.45 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.46 A apart %atoms "A -12 -URI -O4 " and "A -14 -ADE -H61 " only 1.47 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.47 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.49 A apart NBONDS: found 65369 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -O5' " only 1.46 A apart %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.34 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.40 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.43 A apart %atoms "A -12 -URI -O4 " and "A -14 -ADE -H61 " only 1.46 A apart NBONDS: found 65388 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.48 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.34 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.37 A apart NBONDS: found 65306 intra-atom interactions --------------- step= 37750 at 18.87500 ps -------------------------------- | E(kin)+E(total)=1140.607 E(kin)=635.069 temperature=314.703 | | Etotal =505.538 grad(E)=66.538 E(BOND)=222.031 E(ANGL)=406.909 | | E(DIHE)=0.000 E(IMPR)=87.239 E(VDW )=-205.130 E(ELEC)=-135.169 | | E(CDIH)=12.104 E(NOE )=100.259 E(PLAN)=17.295 | ------------------------------------------------------------------------------- %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.32 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.40 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.42 A apart NBONDS: found 65297 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.33 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.37 A apart NBONDS: found 65240 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -O5' " only 1.47 A apart %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.35 A apart NBONDS: found 65188 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.42 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.39 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.47 A apart NBONDS: found 65223 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -O5' " only 1.50 A apart %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.39 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.42 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.41 A apart NBONDS: found 65188 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.44 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.42 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.40 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.50 A apart NBONDS: found 65226 intra-atom interactions --------------- step= 38000 at 19.00000 ps -------------------------------- | E(kin)+E(total)=1123.531 E(kin)=629.636 temperature=312.011 | | Etotal =493.895 grad(E)=66.079 E(BOND)=227.858 E(ANGL)=412.950 | | E(DIHE)=0.000 E(IMPR)=84.801 E(VDW )=-200.843 E(ELEC)=-150.339 | | E(CDIH)=6.395 E(NOE )=96.983 E(PLAN)=16.090 | ------------------------------------------------------------------------------- %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.42 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.42 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.36 A apart NBONDS: found 65116 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.42 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.44 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.40 A apart NBONDS: found 65035 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.41 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.42 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.38 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.50 A apart NBONDS: found 64912 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.47 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.40 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.34 A apart NBONDS: found 64830 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.36 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.34 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.38 A apart NBONDS: found 64841 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -O5' " only 1.45 A apart %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.34 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.33 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.40 A apart NBONDS: found 64873 intra-atom interactions --------------- step= 38250 at 19.12500 ps -------------------------------- | E(kin)+E(total)=1140.321 E(kin)=597.603 temperature=296.137 | | Etotal =542.718 grad(E)=68.723 E(BOND)=229.141 E(ANGL)=431.707 | | E(DIHE)=0.000 E(IMPR)=94.488 E(VDW )=-199.272 E(ELEC)=-135.136 | | E(CDIH)=10.898 E(NOE )=92.028 E(PLAN)=18.865 | ------------------------------------------------------------------------------- %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.37 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.39 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.43 A apart NBONDS: found 64979 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.36 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.47 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.46 A apart NBONDS: found 64981 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.45 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.41 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.37 A apart NBONDS: found 65137 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -O5' " only 1.46 A apart %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.46 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.36 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.41 A apart NBONDS: found 65209 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.29 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.47 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.45 A apart NBONDS: found 65256 intra-atom interactions --------------- step= 38500 at 19.25000 ps -------------------------------- | E(kin)+E(total)=1125.182 E(kin)=600.220 temperature=297.434 | | Etotal =524.962 grad(E)=67.521 E(BOND)=235.353 E(ANGL)=422.686 | | E(DIHE)=0.000 E(IMPR)=94.321 E(VDW )=-207.593 E(ELEC)=-140.765 | | E(CDIH)=9.317 E(NOE )=93.881 E(PLAN)=17.763 | ------------------------------------------------------------------------------- %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.37 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.41 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.46 A apart NBONDS: found 65342 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.34 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.42 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.44 A apart NBONDS: found 65455 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.38 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.46 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.41 A apart NBONDS: found 65524 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.31 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.35 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.43 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.46 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.48 A apart NBONDS: found 65657 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.35 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.35 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.43 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.49 A apart NBONDS: found 65711 intra-atom interactions --------------- step= 38750 at 19.37500 ps -------------------------------- | E(kin)+E(total)=1146.612 E(kin)=614.967 temperature=304.742 | | Etotal =531.645 grad(E)=67.280 E(BOND)=231.835 E(ANGL)=422.274 | | E(DIHE)=0.000 E(IMPR)=93.964 E(VDW )=-185.443 E(ELEC)=-141.572 | | E(CDIH)=9.075 E(NOE )=86.619 E(PLAN)=14.893 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -HO2'" and "A -10 -CYT -O5' " only 1.47 A apart %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.43 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.44 A apart %atoms "A -12 -URI -O4 " and "A -14 -ADE -H61 " only 1.48 A apart NBONDS: found 65757 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.42 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.48 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.47 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.49 A apart NBONDS: found 65767 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -O5' " only 1.49 A apart %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.39 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.41 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.48 A apart NBONDS: found 65769 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.38 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.38 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.42 A apart NBONDS: found 65769 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.43 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.34 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.37 A apart NBONDS: found 65756 intra-atom interactions --------------- step= 39000 at 19.50000 ps -------------------------------- | E(kin)+E(total)=1134.786 E(kin)=615.191 temperature=304.853 | | Etotal =519.596 grad(E)=67.261 E(BOND)=213.128 E(ANGL)=424.563 | | E(DIHE)=0.000 E(IMPR)=91.822 E(VDW )=-203.107 E(ELEC)=-138.851 | | E(CDIH)=11.813 E(NOE )=103.630 E(PLAN)=16.597 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -HO2'" and "A -10 -CYT -O5' " only 1.49 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.41 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.43 A apart NBONDS: found 65840 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.32 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.44 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.42 A apart NBONDS: found 65846 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.44 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.41 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.38 A apart NBONDS: found 65815 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.42 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.41 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.36 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.50 A apart NBONDS: found 65721 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -O5' " only 1.47 A apart %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.36 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.36 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.39 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.45 A apart NBONDS: found 65564 intra-atom interactions --------------- step= 39250 at 19.62500 ps -------------------------------- | E(kin)+E(total)=1119.360 E(kin)=613.284 temperature=303.908 | | Etotal =506.076 grad(E)=65.383 E(BOND)=215.000 E(ANGL)=407.984 | | E(DIHE)=0.000 E(IMPR)=100.138 E(VDW )=-206.410 E(ELEC)=-137.543 | | E(CDIH)=8.135 E(NOE )=102.545 E(PLAN)=16.228 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -HO2'" and "A -10 -CYT -O5' " only 1.50 A apart %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.35 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.48 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.31 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.47 A apart NBONDS: found 65455 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.41 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.42 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.38 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.49 A apart NBONDS: found 65361 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.44 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.49 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.44 A apart NBONDS: found 65309 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.48 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.43 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.49 A apart NBONDS: found 65251 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.36 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.40 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.46 A apart NBONDS: found 65275 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.42 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.37 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.43 A apart NBONDS: found 65327 intra-atom interactions --------------- step= 39500 at 19.75000 ps -------------------------------- | E(kin)+E(total)=1132.646 E(kin)=594.465 temperature=294.582 | | Etotal =538.181 grad(E)=67.770 E(BOND)=233.171 E(ANGL)=434.899 | | E(DIHE)=0.000 E(IMPR)=100.208 E(VDW )=-216.547 E(ELEC)=-141.086 | | E(CDIH)=7.857 E(NOE )=97.986 E(PLAN)=21.693 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -HO2'" and "A -10 -CYT -O5' " only 1.42 A apart %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.30 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.36 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.49 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.49 A apart NBONDS: found 65302 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.31 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.42 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.43 A apart NBONDS: found 65193 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.29 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.45 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.46 A apart NBONDS: found 65160 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.49 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.40 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.45 A apart NBONDS: found 65142 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.33 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.36 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.39 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.46 A apart NBONDS: found 65170 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.41 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.45 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.34 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.50 A apart NBONDS: found 65226 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.45 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.27 A apart NBONDS: found 65294 intra-atom interactions --------------- step= 39750 at 19.87500 ps -------------------------------- | E(kin)+E(total)=1147.576 E(kin)=580.894 temperature=287.857 | | Etotal =566.682 grad(E)=68.585 E(BOND)=234.655 E(ANGL)=445.823 | | E(DIHE)=0.000 E(IMPR)=103.731 E(VDW )=-204.408 E(ELEC)=-138.424 | | E(CDIH)=10.894 E(NOE )=92.738 E(PLAN)=21.673 | ------------------------------------------------------------------------------- %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.39 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.46 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.37 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.46 A apart NBONDS: found 65326 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.46 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.38 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.39 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.44 A apart NBONDS: found 65398 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.47 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.43 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.36 A apart NBONDS: found 65394 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -O5' " only 1.44 A apart %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.38 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.46 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.42 A apart NBONDS: found 65310 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.37 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.44 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.36 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.47 A apart NBONDS: found 65335 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.40 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.43 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.40 A apart NBONDS: found 65365 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.35 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.37 A apart NBONDS: found 65345 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.28 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.35 A apart NBONDS: found 65369 intra-atom interactions --------------- step= 40000 at 20.00000 ps -------------------------------- | E(kin)+E(total)=1133.666 E(kin)=614.456 temperature=304.489 | | Etotal =519.209 grad(E)=66.073 E(BOND)=205.685 E(ANGL)=431.892 | | E(DIHE)=0.000 E(IMPR)=82.736 E(VDW )=-204.916 E(ELEC)=-137.892 | | E(CDIH)=5.980 E(NOE )=112.873 E(PLAN)=22.852 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=1137.977 E(kin)=605.518 temperature=300.059 | | Etotal =532.459 grad(E)=67.351 E(BOND)=228.364 E(ANGL)=423.101 | | E(DIHE)=0.000 E(IMPR)=93.188 E(VDW )=-200.642 E(ELEC)=-139.741 | | E(CDIH)=10.388 E(NOE )=99.416 E(PLAN)=18.386 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=9.286 E(kin)=12.594 temperature=6.241 | | Etotal =15.224 grad(E)=1.426 E(BOND)=10.304 E(ANGL)=12.657 | | E(DIHE)=0.000 E(IMPR)=6.304 E(VDW )=8.494 E(ELEC)=4.355 | | E(CDIH)=3.131 E(NOE )=8.211 E(PLAN)=2.385 | ------------------------------------------------------------------------------- --------------- averages for last 40000 steps ----------------------------- | E(kin)+E(total)=1136.067 E(kin)=605.341 temperature=299.972 | | Etotal =530.726 grad(E)=66.439 E(BOND)=222.611 E(ANGL)=422.783 | | E(DIHE)=0.000 E(IMPR)=92.829 E(VDW )=-204.012 E(ELEC)=-137.181 | | E(CDIH)=10.761 E(NOE )=104.174 E(PLAN)=18.760 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 40000 steps ----------------------- | E(kin)+E(total)=14.314 E(kin)=13.192 temperature=6.537 | | Etotal =16.782 grad(E)=1.628 E(BOND)=11.502 E(ANGL)=14.241 | | E(DIHE)=0.000 E(IMPR)=6.660 E(VDW )=8.766 E(ELEC)=6.740 | | E(CDIH)=3.371 E(NOE )=10.861 E(PLAN)=2.330 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.08912 0.01616 0.08453 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:16-Aug-96 22:35:29 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 -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.37 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.40 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.41 A apart NBONDS: found 65838 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.37 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.40 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.41 A apart NBONDS: found 65849 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.37 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.40 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.41 A apart NBONDS: found 65847 intra-atom interactions %atoms "A -10 -CYT -H5' " and "A -11 -ADE -O4' " only 1.34 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -O5' " only 1.39 A apart %atoms "A -10 -CYT -O4' " and "A -11 -ADE -H8 " only 1.40 A apart NBONDS: found 65824 intra-atom interactions --------------- cycle= 25 ------ stepsize= 0.0001 ----------------------- | Etotal =-17.071 grad(E)=19.635 E(BOND)=28.138 E(ANGL)=196.325 | | E(DIHE)=0.000 E(IMPR)=21.124 E(VDW )=-208.166 E(ELEC)=-144.298 | | E(CDIH)=7.702 E(NOE )=65.643 E(PLAN)=16.461 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0000 ----------------------- | Etotal =-71.642 grad(E)=3.606 E(BOND)=13.947 E(ANGL)=163.649 | | E(DIHE)=0.000 E(IMPR)=17.089 E(VDW )=-212.526 E(ELEC)=-144.495 | | E(CDIH)=7.841 E(NOE )=66.863 E(PLAN)=15.989 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0001 ----------------------- | Etotal =-78.726 grad(E)=2.488 E(BOND)=13.726 E(ANGL)=159.030 | | E(DIHE)=0.000 E(IMPR)=16.826 E(VDW )=-215.559 E(ELEC)=-145.593 | | E(CDIH)=7.919 E(NOE )=69.775 E(PLAN)=15.149 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0000 ----------------------- | Etotal =-81.495 grad(E)=1.563 E(BOND)=13.920 E(ANGL)=158.922 | | E(DIHE)=0.000 E(IMPR)=16.546 E(VDW )=-216.959 E(ELEC)=-147.536 | | E(CDIH)=7.624 E(NOE )=71.429 E(PLAN)=14.558 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0001 ----------------------- | Etotal =-83.650 grad(E)=1.169 E(BOND)=13.731 E(ANGL)=158.430 | | E(DIHE)=0.000 E(IMPR)=16.278 E(VDW )=-216.358 E(ELEC)=-149.499 | | E(CDIH)=7.515 E(NOE )=72.070 E(PLAN)=14.182 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0000 ----------------------- | Etotal =-84.840 grad(E)=0.986 E(BOND)=13.626 E(ANGL)=157.975 | | E(DIHE)=0.000 E(IMPR)=16.167 E(VDW )=-216.316 E(ELEC)=-150.367 | | E(CDIH)=7.596 E(NOE )=72.384 E(PLAN)=14.094 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0001 ----------------------- | Etotal =-85.929 grad(E)=0.605 E(BOND)=13.519 E(ANGL)=157.355 | | E(DIHE)=0.000 E(IMPR)=16.220 E(VDW )=-216.666 E(ELEC)=-151.174 | | E(CDIH)=7.850 E(NOE )=72.754 E(PLAN)=14.213 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0000 ----------------------- | Etotal =-86.620 grad(E)=0.665 E(BOND)=13.480 E(ANGL)=156.740 | | E(DIHE)=0.000 E(IMPR)=16.150 E(VDW )=-217.112 E(ELEC)=-151.646 | | E(CDIH)=7.723 E(NOE )=73.745 E(PLAN)=14.300 | ------------------------------------------------------------------------------- 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 $RMS_BOND set to 0.292328E-02 (real) X-PLOR>evaluate ($v_bond=$violations) EVALUATE: symbol $V_BOND set to 0.000000E+00 (real) X-PLOR>print threshold=5 angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. (A 9 C4' |A 9 C3' |A 9 O3' ) 119.062 110.500 8.562 9.938 445.032 (A 9 C2' |A 9 C3' |A 9 O3' ) 104.879 111.000 -6.121 4.380 383.726 (A 11 O4' |A 11 C4' |A 11 C3' ) 100.288 105.500 -5.212 4.645 561.212 (A 11 C1' |A 11 N9 |A 11 C4 ) 121.149 126.300 -5.151 2.744 339.499 (A 11 C1' |A 11 N9 |A 11 C8 ) 133.412 127.700 5.712 3.374 339.499 Number of violations greater 5.000: 5 RMS deviation= 0.857 X-PLOR>evaluate ($rms_angl=$result) EVALUATE: symbol $RMS_ANGL set to 0.856688 (real) X-PLOR>evaluate ($v_angl=$violations) EVALUATE: symbol $V_ANGL set to 5.00000 (real) X-PLOR>print threshold=15 dihedrals CODDIH: dihedral type-based parameters retrieved (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 15.000: 0 X-PLOR>evaluate ($rms_dihe=$result) EVALUATE: symbol $RMS_DIHE set to 0.000000E+00 (real) X-PLOR>evaluate ($v_dihe=$violations) EVALUATE: symbol $V_DIHE set to 0.000000E+00 (real) X-PLOR>print threshold=5 impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 0 RMS deviation= 0.403 X-PLOR>evaluate ($rms_impr=$result) EVALUATE: symbol $RMS_IMPR set to 0.402924 (real) X-PLOR>evaluate ($v_impr=$violations) EVALUATE: symbol $V_IMPR set to 0.000000E+00 (real) X-PLOR>print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 100.000 AVERage=center POTEntial=square-well SQCOnstant= 1.000 SQEXponent= 2 SQOFfset= 0.000 ======================================== set-i-atoms A 9 URI H2' set-j-atoms A 11 ADE H8 R= 4.320 NOE= 3.00 (- 1.00/+ 1.00) Delta= -0.320 E(NOE)= 10.267 ======================================== set-i-atoms A 10 CYT H6 set-j-atoms A 11 ADE H8 R= 2.782 NOE= 4.00 (- 1.00/+ 1.00) Delta= 0.218 E(NOE)= 4.755 ======================================== set-i-atoms A 10 CYT H2' set-j-atoms A 11 ADE H8 R= 3.261 NOE= 2.40 (- 0.60/+ 0.60) Delta= -0.261 E(NOE)= 6.799 ======================================== set-i-atoms A 10 CYT H3' set-j-atoms A 11 ADE H8 R= 3.370 NOE= 2.40 (- 0.60/+ 0.60) Delta= -0.370 E(NOE)= 13.656 ======================================== set-i-atoms A 12 URI H2' set-j-atoms A 13 ADE H8 R= 2.787 NOE= 4.00 (- 1.00/+ 1.00) Delta= 0.213 E(NOE)= 4.519 ======================================== set-i-atoms A 12 URI H2' set-j-atoms A 13 ADE H1' R= 5.317 NOE= 4.00 (- 1.00/+ 1.00) Delta= -0.317 E(NOE)= 10.039 ======================================== set-i-atoms A 12 URI H6 set-j-atoms A 13 ADE H8 R= 5.234 NOE= 4.00 (- 1.00/+ 1.00) Delta= -0.234 E(NOE)= 5.490 NOEPRI: RMS diff. = 0.028, #(violat.> 0.2)= 7 of 928 NOEs NOEPRI: RMS diff. class NIL = 0.028, #(viol.> 0.2)= 7 of 928 NOEs X-PLOR>evaluate ($rms_noe=$result) EVALUATE: symbol $RMS_NOE set to 0.281898E-01 (real) X-PLOR>evaluate ($v_noe=$violations) EVALUATE: symbol $V_NOE set to 7.00000 (real) X-PLOR>print threshold=5 cdih Total number of dihedral angle restraints= 203 overall scale = 800.0000 Number of dihedral angle restraints= 203 Number of violations greater than 5.000: 0 RMS deviation= 0.395 X-PLOR>evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.395114 (real) X-PLOR>evaluate ($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 13.4799, angle 156.74, dihedral 0, improper 16.1502, NOE 73.7451, c-dihedral 7.72301, planar 14.2996, VdW -217.112, elec -151.646, total -86.6203 RMSD: bond 2.923283E-03, angle 0.856688, dihedral 0, improper 0.402924, NOE 2.818983E-02, c-dihedral 0.395114 Violations: bond 0, angle 5, dihedral 0, improper 0, NOE 7, 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= 136482 current use= 0 X-PLOR: total CPU time= 2912.2610 s X-PLOR: entry time at 22:34:58 16-Aug-96 X-PLOR: exit time at 23:23:48 16-Aug-96