X-PLOR: V3.840 user: on: Alpha/OSF at: 17-Aug-96 10:48:35 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=116921.185455322 SET> end ! Use 'xplor -s' X-PLOR> X-PLOR>set echo=off message=off end ! Normal use REMARKS FILENAME="/sgi/people/dcs/ws/xplor/italy2.4x/rsf.inp" REMARKS DATE:27-Apr-96 13:37:21 created by user: XPLOR: current counts (number in parenthesis is maximum) NATOM= 677(MAXA= 96000) NBOND= 728(MAXB= 96000) NTHETA= 1299(MAXT= 144000) NGRP= 218(MAXGRP= 96000) NPHI= 0(MAXP= 180000) NIMPHI= 461(MAXIMP= 96000) NDON= 68(MAXPAD= 24000) NACC= 105(MAXPAD= 24000) NNB= 63(MAXNB= 18000) NOE: allocating space for 1000 restraints. XREFIN: allocating space for 300 assignments. X-PLOR> X-PLOR>noe ! Parameters for NOE effective energy term. NOE> ceiling=1000 NOE> averaging * cent NOE> potential * square NOE> sqconstant * 1 NOE> sqexponent * 2 NOE> scale * 100 ! Constant NOE scale throughout the protocol. NOE>end X-PLOR> X-PLOR>parameter PARRDR> nbonds NBDSET> ctonnb=9.5 NBDSET> ctofnb=10.5 NBDSET> cutnb=11.5 NBDSET> tolerance=0.5 NBDSET> rdie NBDSET> switch NBDSET> vswitch NBDSET> end PARRDR>end X-PLOR> X-PLOR>restraints dihedral scale=800 end X-PLOR> X-PLOR>coordinates @dgsa.pdb ! END in PDB file ASSFIL: file /csb/pbm/0/dcs/ws/xplor/italy2/dgsa.pdb opened. COOR>REMARK 5 FILENAME="/csb/pbm/0/dcs/ws/xplor/italy2/dgsa.pdb" COOR>REMARK 5 DATE:16-Aug-96 20:32:24 created by user: COOR>ATOM 1 P GUA A 1 -5.550 9.835 0.872 1.00 0.00 A COOR>ATOM 2 O1P GUA A 1 -4.622 9.930 2.028 1.00 0.00 A X-PLOR> ! END in PDB file X-PLOR> X-PLOR>flags exclude * include bond angl dihe impr vdw elec noe cdih plan end X-PLOR> X-PLOR>! Intial minimization. X-PLOR> X-PLOR>minimize powell nstep=200 nprint=25 end POWELL: number of degrees of freedom= 2031 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 2090 exclusions and 1650 interactions(1-4) %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.30 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.33 A apart NBONDS: found 62880 intra-atom interactions --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =5.348 grad(E)=4.610 E(BOND)=19.250 E(ANGL)=128.473 | | E(DIHE)=0.000 E(IMPR)=17.560 E(VDW )=-204.103 E(ELEC)=-87.245 | | E(CDIH)=6.011 E(NOE )=116.374 E(PLAN)=9.027 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =-10.350 grad(E)=2.023 E(BOND)=20.531 E(ANGL)=128.967 | | E(DIHE)=0.000 E(IMPR)=16.017 E(VDW )=-220.541 E(ELEC)=-90.181 | | E(CDIH)=6.186 E(NOE )=118.510 E(PLAN)=10.160 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0000 ----------------------- | Etotal =-18.678 grad(E)=3.289 E(BOND)=18.186 E(ANGL)=125.742 | | E(DIHE)=0.000 E(IMPR)=15.714 E(VDW )=-221.205 E(ELEC)=-93.032 | | E(CDIH)=7.501 E(NOE )=117.987 E(PLAN)=10.430 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0001 ----------------------- | Etotal =-25.156 grad(E)=1.701 E(BOND)=18.438 E(ANGL)=125.312 | | E(DIHE)=0.000 E(IMPR)=16.291 E(VDW )=-221.810 E(ELEC)=-98.126 | | E(CDIH)=8.033 E(NOE )=115.889 E(PLAN)=10.818 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0000 ----------------------- | Etotal =-29.904 grad(E)=1.980 E(BOND)=19.185 E(ANGL)=125.624 | | E(DIHE)=0.000 E(IMPR)=17.127 E(VDW )=-221.708 E(ELEC)=-103.420 | | E(CDIH)=6.969 E(NOE )=115.368 E(PLAN)=10.952 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0001 ----------------------- | Etotal =-33.962 grad(E)=2.518 E(BOND)=18.749 E(ANGL)=125.683 | | E(DIHE)=0.000 E(IMPR)=16.564 E(VDW )=-220.755 E(ELEC)=-108.392 | | E(CDIH)=6.365 E(NOE )=116.565 E(PLAN)=11.258 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0000 ----------------------- | Etotal =-37.397 grad(E)=1.959 E(BOND)=18.509 E(ANGL)=124.994 | | E(DIHE)=0.000 E(IMPR)=16.987 E(VDW )=-221.662 E(ELEC)=-112.651 | | E(CDIH)=6.442 E(NOE )=118.788 E(PLAN)=11.195 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0001 ----------------------- | Etotal =-41.576 grad(E)=1.402 E(BOND)=18.871 E(ANGL)=125.576 | | E(DIHE)=0.000 E(IMPR)=17.516 E(VDW )=-223.780 E(ELEC)=-117.806 | | E(CDIH)=6.901 E(NOE )=119.929 E(PLAN)=11.218 | ------------------------------------------------------------------------------- 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= 632010656. ASSVEL: maxwell distribution CENMAS: Information about center of free masses position [A] : 0.07512 0.00551 0.02584 velocity [A/ps] : 0.00020 0.16161 0.11712 ang. mom. [amu A/ps] : -1978.36791 742.89270 1592.34222 kin. ener. [Kcal/mol] : 0.32108 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.07512 0.00551 0.02584 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)=506.317 E(kin)=547.893 temperature=271.504 | | Etotal =-41.576 grad(E)=1.402 E(BOND)=18.871 E(ANGL)=125.576 | | E(DIHE)=0.000 E(IMPR)=17.516 E(VDW )=-223.780 E(ELEC)=-117.806 | | E(CDIH)=6.901 E(NOE )=119.929 E(PLAN)=11.218 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.26 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.32 A apart NBONDS: found 63183 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.26 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.37 A apart NBONDS: found 63171 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.27 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.35 A apart NBONDS: found 63172 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.25 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.23 A apart NBONDS: found 63154 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.25 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.19 A apart NBONDS: found 63125 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.28 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.25 A apart NBONDS: found 63102 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.29 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.29 A apart NBONDS: found 63055 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.31 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.34 A apart NBONDS: found 62999 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.33 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.32 A apart NBONDS: found 62944 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.27 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.25 A apart NBONDS: found 62927 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.27 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -N7 " only 1.48 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.21 A apart NBONDS: found 62927 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.23 A apart %atoms "A -10 -CYT -H4' " and "A -11 -ADE -N7 " only 1.48 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.24 A apart NBONDS: found 62957 intra-atom interactions WRITEC: CORD sets starting from step 200 are written every 200 steps WRITEC: where 677 atoms are "free" %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.21 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.26 A apart NBONDS: found 62912 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.17 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.38 A apart NBONDS: found 62933 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.14 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.41 A apart NBONDS: found 62901 intra-atom interactions --------------- step= 250 at 0.12500 ps -------------------------------- | E(kin)+E(total)=1136.617 E(kin)=590.695 temperature=292.714 | | Etotal =545.922 grad(E)=65.668 E(BOND)=215.264 E(ANGL)=380.847 | | E(DIHE)=0.000 E(IMPR)=83.375 E(VDW )=-205.573 E(ELEC)=-112.607 | | E(CDIH)=10.769 E(NOE )=160.155 E(PLAN)=13.692 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.12 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.40 A apart NBONDS: found 62866 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.15 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.38 A apart NBONDS: found 62816 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.19 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.42 A apart NBONDS: found 62737 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.45 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.17 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.49 A apart NBONDS: found 62667 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.17 A apart NBONDS: found 62627 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.41 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.21 A apart %atoms "A -9 -URI -HO2'" and "A -10 -CYT -H4' " only 1.42 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.43 A apart NBONDS: found 62609 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.45 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.19 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.35 A apart NBONDS: found 62601 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.39 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.19 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.48 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.48 A apart NBONDS: found 62555 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.25 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.17 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.46 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.50 A apart NBONDS: found 62543 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.42 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.17 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.45 A apart NBONDS: found 62561 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.22 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.28 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.49 A apart NBONDS: found 62578 intra-atom interactions --------------- step= 500 at 0.25000 ps -------------------------------- | E(kin)+E(total)=1109.251 E(kin)=605.746 temperature=300.173 | | Etotal =503.504 grad(E)=62.740 E(BOND)=212.058 E(ANGL)=375.202 | | E(DIHE)=0.000 E(IMPR)=83.293 E(VDW )=-218.483 E(ELEC)=-122.773 | | E(CDIH)=8.416 E(NOE )=152.113 E(PLAN)=13.678 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.23 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.33 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.49 A apart NBONDS: found 62528 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.19 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.42 A apart NBONDS: found 62491 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.16 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.32 A apart NBONDS: found 62468 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.46 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.17 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.32 A apart NBONDS: found 62431 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.36 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.14 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.36 A apart NBONDS: found 62425 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.39 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.14 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.42 A apart NBONDS: found 62424 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.31 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.17 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.41 A apart NBONDS: found 62430 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.40 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.20 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.48 A apart NBONDS: found 62423 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.41 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.24 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.46 A apart NBONDS: found 62435 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.45 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.19 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.48 A apart NBONDS: found 62428 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.45 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.17 A apart NBONDS: found 62360 intra-atom interactions --------------- step= 750 at 0.37500 ps -------------------------------- | E(kin)+E(total)=1104.704 E(kin)=621.110 temperature=307.786 | | Etotal =483.593 grad(E)=62.620 E(BOND)=211.423 E(ANGL)=364.640 | | E(DIHE)=0.000 E(IMPR)=86.683 E(VDW )=-229.869 E(ELEC)=-132.255 | | E(CDIH)=14.499 E(NOE )=153.745 E(PLAN)=14.726 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.36 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.19 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.49 A apart NBONDS: found 62320 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.49 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.12 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.45 A apart NBONDS: found 62290 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.21 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.48 A apart NBONDS: found 62273 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.15 A apart NBONDS: found 62251 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.18 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.38 A apart NBONDS: found 62198 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.20 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.31 A apart NBONDS: found 62173 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.17 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.38 A apart NBONDS: found 62137 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.16 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.50 A apart NBONDS: found 62227 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.19 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.43 A apart NBONDS: found 62256 intra-atom interactions --------------- step= 1000 at 0.50000 ps -------------------------------- | E(kin)+E(total)=1125.571 E(kin)=590.160 temperature=292.449 | | Etotal =535.411 grad(E)=65.623 E(BOND)=217.068 E(ANGL)=389.650 | | E(DIHE)=0.000 E(IMPR)=82.747 E(VDW )=-216.581 E(ELEC)=-121.140 | | E(CDIH)=14.925 E(NOE )=153.092 E(PLAN)=15.652 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.17 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.38 A apart NBONDS: found 62325 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.14 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.50 A apart NBONDS: found 62361 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.12 A apart %atoms "A -9 -URI -HO2'" and "A -10 -CYT -H5' " only 1.47 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.50 A apart NBONDS: found 62428 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.14 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.43 A apart NBONDS: found 62481 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.16 A apart NBONDS: found 62514 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.19 A apart NBONDS: found 62530 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.20 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.45 A apart NBONDS: found 62564 intra-atom interactions %atoms "A -8 -CYT -O2 " and "A -13 -ADE -H62 " only 1.48 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.20 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.45 A apart NBONDS: found 62606 intra-atom interactions --------------- step= 1250 at 0.62500 ps -------------------------------- | E(kin)+E(total)=1092.413 E(kin)=596.141 temperature=295.413 | | Etotal =496.272 grad(E)=63.509 E(BOND)=191.877 E(ANGL)=388.985 | | E(DIHE)=0.000 E(IMPR)=96.599 E(VDW )=-222.711 E(ELEC)=-129.907 | | E(CDIH)=26.409 E(NOE )=129.916 E(PLAN)=15.104 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.22 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.46 A apart NBONDS: found 62582 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.39 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.19 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.46 A apart NBONDS: found 62551 intra-atom interactions %atoms "A -8 -CYT -O2 " and "A -13 -ADE -H62 " only 1.41 A apart %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.44 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.19 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.49 A apart NBONDS: found 62560 intra-atom interactions %atoms "A -8 -CYT -O2 " and "A -13 -ADE -H62 " only 1.46 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.26 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.44 A apart NBONDS: found 62577 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.26 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.49 A apart NBONDS: found 62615 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.22 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.48 A apart NBONDS: found 62547 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.22 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.40 A apart NBONDS: found 62592 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.46 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.18 A apart NBONDS: found 62657 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.50 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.23 A apart NBONDS: found 62707 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.49 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.21 A apart %atoms "A -9 -URI -HO2'" and "A -10 -CYT -H5' " only 1.48 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.49 A apart NBONDS: found 62761 intra-atom interactions --------------- step= 1500 at 0.75000 ps -------------------------------- | E(kin)+E(total)=1110.086 E(kin)=615.190 temperature=304.853 | | Etotal =494.896 grad(E)=62.862 E(BOND)=205.875 E(ANGL)=364.941 | | E(DIHE)=0.000 E(IMPR)=87.743 E(VDW )=-202.753 E(ELEC)=-132.536 | | E(CDIH)=17.292 E(NOE )=135.304 E(PLAN)=19.029 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.43 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.16 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.48 A apart NBONDS: found 62778 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.20 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.49 A apart NBONDS: found 62730 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.19 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.41 A apart NBONDS: found 62680 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.15 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.38 A apart NBONDS: found 62560 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.18 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.35 A apart NBONDS: found 62478 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.17 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.47 A apart NBONDS: found 62362 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.50 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.21 A apart NBONDS: found 62222 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.18 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.45 A apart NBONDS: found 62100 intra-atom interactions --------------- step= 1750 at 0.87500 ps -------------------------------- | E(kin)+E(total)=1115.877 E(kin)=594.110 temperature=294.406 | | Etotal =521.767 grad(E)=63.621 E(BOND)=215.643 E(ANGL)=366.717 | | E(DIHE)=0.000 E(IMPR)=88.977 E(VDW )=-195.061 E(ELEC)=-117.591 | | E(CDIH)=12.120 E(NOE )=132.562 E(PLAN)=18.399 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.22 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.49 A apart NBONDS: found 62006 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.18 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.45 A apart NBONDS: found 61835 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.17 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.39 A apart NBONDS: found 61789 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.16 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.46 A apart NBONDS: found 61682 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.20 A apart %atoms "A -13 -ADE -HO2'" and "A -14 -ADE -H5' " only 1.46 A apart NBONDS: found 61624 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.17 A apart NBONDS: found 61583 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.15 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.44 A apart NBONDS: found 61531 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.18 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.38 A apart NBONDS: found 61539 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.25 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.40 A apart NBONDS: found 61476 intra-atom interactions --------------- step= 2000 at 1.00000 ps -------------------------------- | E(kin)+E(total)=1097.208 E(kin)=601.874 temperature=298.254 | | Etotal =495.334 grad(E)=63.595 E(BOND)=205.755 E(ANGL)=356.790 | | E(DIHE)=0.000 E(IMPR)=87.834 E(VDW )=-220.726 E(ELEC)=-127.886 | | E(CDIH)=26.859 E(NOE )=150.011 E(PLAN)=16.697 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.20 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.41 A apart NBONDS: found 61392 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.21 A apart NBONDS: found 61344 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.26 A apart NBONDS: found 61330 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.26 A apart NBONDS: found 61296 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.23 A apart NBONDS: found 61202 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.16 A apart NBONDS: found 61167 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.18 A apart NBONDS: found 61074 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.24 A apart NBONDS: found 60974 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.20 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.49 A apart NBONDS: found 60867 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.18 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.40 A apart NBONDS: found 60783 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.29 A apart NBONDS: found 60673 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.25 A apart NBONDS: found 60600 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.49 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.21 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.47 A apart NBONDS: found 60547 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.20 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.42 A apart NBONDS: found 60533 intra-atom interactions --------------- step= 2250 at 1.12500 ps -------------------------------- | E(kin)+E(total)=1102.550 E(kin)=604.907 temperature=299.757 | | Etotal =497.643 grad(E)=65.711 E(BOND)=210.607 E(ANGL)=364.716 | | E(DIHE)=0.000 E(IMPR)=87.840 E(VDW )=-194.623 E(ELEC)=-137.601 | | E(CDIH)=19.275 E(NOE )=131.449 E(PLAN)=15.980 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.40 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.21 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.48 A apart NBONDS: found 60512 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.36 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.14 A apart NBONDS: found 60458 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.48 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.18 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.43 A apart NBONDS: found 60433 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.20 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.44 A apart NBONDS: found 60493 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.18 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.40 A apart NBONDS: found 60588 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.13 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.35 A apart NBONDS: found 60657 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.16 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.34 A apart NBONDS: found 60722 intra-atom interactions --------------- step= 2500 at 1.25000 ps -------------------------------- | E(kin)+E(total)=1068.883 E(kin)=592.528 temperature=293.623 | | Etotal =476.355 grad(E)=63.957 E(BOND)=212.021 E(ANGL)=361.071 | | E(DIHE)=0.000 E(IMPR)=87.355 E(VDW )=-210.436 E(ELEC)=-140.981 | | E(CDIH)=11.022 E(NOE )=138.892 E(PLAN)=17.410 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=1112.437 E(kin)=603.381 temperature=299.001 | | Etotal =509.056 grad(E)=63.715 E(BOND)=206.814 E(ANGL)=375.375 | | E(DIHE)=0.000 E(IMPR)=90.567 E(VDW )=-212.348 E(ELEC)=-125.529 | | E(CDIH)=17.166 E(NOE )=141.207 E(PLAN)=15.804 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=43.272 E(kin)=23.040 temperature=11.417 | | Etotal =31.197 grad(E)=1.868 E(BOND)=12.205 E(ANGL)=16.922 | | E(DIHE)=0.000 E(IMPR)=7.243 E(VDW )=9.619 E(ELEC)=8.367 | | E(CDIH)=5.002 E(NOE )=10.738 E(PLAN)=1.971 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.14 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.50 A apart NBONDS: found 60768 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.18 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.47 A apart NBONDS: found 60787 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.16 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.40 A apart NBONDS: found 60771 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.16 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.46 A apart NBONDS: found 60800 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.18 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.45 A apart NBONDS: found 60838 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.14 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.50 A apart NBONDS: found 60863 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.33 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.13 A apart NBONDS: found 60881 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.29 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.14 A apart NBONDS: found 60871 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.34 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.12 A apart NBONDS: found 60838 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.42 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.15 A apart NBONDS: found 60824 intra-atom interactions --------------- step= 2750 at 1.37500 ps -------------------------------- | E(kin)+E(total)=1128.021 E(kin)=619.159 temperature=306.819 | | Etotal =508.861 grad(E)=64.007 E(BOND)=199.984 E(ANGL)=378.745 | | E(DIHE)=0.000 E(IMPR)=91.100 E(VDW )=-215.427 E(ELEC)=-125.338 | | E(CDIH)=17.875 E(NOE )=142.594 E(PLAN)=19.329 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.49 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.13 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.45 A apart NBONDS: found 60874 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.38 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.13 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.42 A apart NBONDS: found 60995 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.42 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.17 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.48 A apart NBONDS: found 61110 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.35 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.17 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.47 A apart NBONDS: found 61172 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.40 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.17 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.38 A apart NBONDS: found 61257 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.40 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.22 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.41 A apart NBONDS: found 61316 intra-atom interactions --------------- step= 3000 at 1.50000 ps -------------------------------- | E(kin)+E(total)=1109.773 E(kin)=609.874 temperature=302.218 | | Etotal =499.899 grad(E)=63.644 E(BOND)=212.256 E(ANGL)=368.236 | | E(DIHE)=0.000 E(IMPR)=89.237 E(VDW )=-213.511 E(ELEC)=-133.903 | | E(CDIH)=14.665 E(NOE )=146.753 E(PLAN)=16.166 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.21 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.47 A apart NBONDS: found 61303 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.20 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.46 A apart NBONDS: found 61309 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.46 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.17 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.43 A apart NBONDS: found 61293 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.20 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.46 A apart NBONDS: found 61248 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.14 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.46 A apart NBONDS: found 61117 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.24 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.43 A apart NBONDS: found 61097 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.21 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.41 A apart NBONDS: found 61082 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.19 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.45 A apart NBONDS: found 61036 intra-atom interactions --------------- step= 3250 at 1.62500 ps -------------------------------- | E(kin)+E(total)=1077.568 E(kin)=608.107 temperature=301.342 | | Etotal =469.461 grad(E)=62.807 E(BOND)=204.677 E(ANGL)=349.105 | | E(DIHE)=0.000 E(IMPR)=90.424 E(VDW )=-207.751 E(ELEC)=-130.114 | | E(CDIH)=14.924 E(NOE )=133.955 E(PLAN)=14.242 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.19 A apart NBONDS: found 61069 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.14 A apart NBONDS: found 61058 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.17 A apart NBONDS: found 61047 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.18 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.45 A apart NBONDS: found 61121 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.24 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.46 A apart NBONDS: found 61241 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.17 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.47 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H3' " only 1.48 A apart NBONDS: found 61353 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.19 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.44 A apart NBONDS: found 61436 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.21 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.42 A apart NBONDS: found 61548 intra-atom interactions --------------- step= 3500 at 1.75000 ps -------------------------------- | E(kin)+E(total)=1113.491 E(kin)=604.244 temperature=299.428 | | Etotal =509.246 grad(E)=65.443 E(BOND)=214.223 E(ANGL)=379.357 | | E(DIHE)=0.000 E(IMPR)=88.583 E(VDW )=-217.624 E(ELEC)=-140.741 | | E(CDIH)=14.225 E(NOE )=152.902 E(PLAN)=18.322 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.12 A apart NBONDS: found 61610 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.19 A apart NBONDS: found 61652 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.26 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.37 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H3' " only 1.47 A apart NBONDS: found 61764 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.24 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.37 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H3' " only 1.49 A apart NBONDS: found 61825 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.22 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.38 A apart NBONDS: found 61857 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.16 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.48 A apart NBONDS: found 61923 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.21 A apart NBONDS: found 61956 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.15 A apart NBONDS: found 61957 intra-atom interactions --------------- step= 3750 at 1.87500 ps -------------------------------- | E(kin)+E(total)=1127.072 E(kin)=599.912 temperature=297.282 | | Etotal =527.159 grad(E)=64.412 E(BOND)=220.177 E(ANGL)=385.749 | | E(DIHE)=0.000 E(IMPR)=97.818 E(VDW )=-222.764 E(ELEC)=-144.232 | | E(CDIH)=24.848 E(NOE )=146.637 E(PLAN)=18.927 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.19 A apart NBONDS: found 62004 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.18 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.43 A apart NBONDS: found 61987 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.26 A apart NBONDS: found 61984 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.25 A apart NBONDS: found 61998 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.22 A apart NBONDS: found 62040 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.42 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.22 A apart NBONDS: found 62069 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.39 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.24 A apart NBONDS: found 62042 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.43 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.16 A apart NBONDS: found 62061 intra-atom interactions --------------- step= 4000 at 2.00000 ps -------------------------------- | E(kin)+E(total)=1102.893 E(kin)=603.206 temperature=298.914 | | Etotal =499.687 grad(E)=63.974 E(BOND)=221.000 E(ANGL)=369.321 | | E(DIHE)=0.000 E(IMPR)=87.348 E(VDW )=-224.890 E(ELEC)=-134.161 | | E(CDIH)=21.556 E(NOE )=146.756 E(PLAN)=12.757 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.21 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.37 A apart NBONDS: found 62098 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.17 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.34 A apart NBONDS: found 62097 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.16 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.43 A apart NBONDS: found 62103 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.18 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.49 A apart NBONDS: found 62114 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.21 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.39 A apart NBONDS: found 62060 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.13 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.44 A apart NBONDS: found 62004 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.18 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.38 A apart NBONDS: found 61813 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.17 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.40 A apart NBONDS: found 61717 intra-atom interactions --------------- step= 4250 at 2.12500 ps -------------------------------- | E(kin)+E(total)=1114.738 E(kin)=585.433 temperature=290.107 | | Etotal =529.305 grad(E)=64.712 E(BOND)=210.971 E(ANGL)=373.100 | | E(DIHE)=0.000 E(IMPR)=85.277 E(VDW )=-207.092 E(ELEC)=-121.514 | | E(CDIH)=23.573 E(NOE )=149.915 E(PLAN)=15.075 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.17 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.42 A apart NBONDS: found 61548 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.17 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.39 A apart NBONDS: found 61450 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.17 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.42 A apart NBONDS: found 61378 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.14 A apart NBONDS: found 61311 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.15 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.43 A apart NBONDS: found 61248 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.17 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.35 A apart NBONDS: found 61220 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.13 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.42 A apart NBONDS: found 61258 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.17 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.45 A apart NBONDS: found 61250 intra-atom interactions --------------- step= 4500 at 2.25000 ps -------------------------------- | E(kin)+E(total)=1115.279 E(kin)=614.340 temperature=304.431 | | Etotal =500.939 grad(E)=65.001 E(BOND)=218.563 E(ANGL)=353.459 | | E(DIHE)=0.000 E(IMPR)=98.500 E(VDW )=-209.732 E(ELEC)=-135.926 | | E(CDIH)=10.857 E(NOE )=146.468 E(PLAN)=18.751 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.14 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.35 A apart NBONDS: found 61160 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.16 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.39 A apart NBONDS: found 61066 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.41 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.15 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.36 A apart NBONDS: found 60962 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.34 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.15 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.49 A apart NBONDS: found 60817 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.41 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.17 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.49 A apart NBONDS: found 60778 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.42 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.16 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.45 A apart NBONDS: found 60715 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.37 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.18 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.41 A apart NBONDS: found 60697 intra-atom interactions --------------- step= 4750 at 2.37500 ps -------------------------------- | E(kin)+E(total)=1114.236 E(kin)=579.630 temperature=287.231 | | Etotal =534.605 grad(E)=66.358 E(BOND)=219.081 E(ANGL)=386.879 | | E(DIHE)=0.000 E(IMPR)=103.360 E(VDW )=-209.287 E(ELEC)=-141.888 | | E(CDIH)=16.032 E(NOE )=142.106 E(PLAN)=18.323 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.33 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.15 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.43 A apart NBONDS: found 60721 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.34 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.19 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.42 A apart NBONDS: found 60732 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.39 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.08 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.31 A apart NBONDS: found 60764 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.33 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.12 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.43 A apart NBONDS: found 60891 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.41 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.15 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.34 A apart NBONDS: found 60992 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.25 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.15 A apart NBONDS: found 60986 intra-atom interactions --------------- step= 5000 at 2.50000 ps -------------------------------- | E(kin)+E(total)=1139.646 E(kin)=608.087 temperature=301.333 | | Etotal =531.559 grad(E)=67.128 E(BOND)=232.414 E(ANGL)=379.345 | | E(DIHE)=0.000 E(IMPR)=90.578 E(VDW )=-208.204 E(ELEC)=-139.787 | | E(CDIH)=16.565 E(NOE )=145.873 E(PLAN)=14.775 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=1111.139 E(kin)=605.195 temperature=299.899 | | Etotal =505.944 grad(E)=64.646 E(BOND)=213.521 E(ANGL)=371.744 | | E(DIHE)=0.000 E(IMPR)=91.069 E(VDW )=-210.736 E(ELEC)=-134.302 | | E(CDIH)=16.977 E(NOE )=141.399 E(PLAN)=16.273 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=17.076 E(kin)=12.459 temperature=6.174 | | Etotal =20.667 grad(E)=1.501 E(BOND)=10.738 E(ANGL)=13.866 | | E(DIHE)=0.000 E(IMPR)=6.365 E(VDW )=8.481 E(ELEC)=6.691 | | E(CDIH)=4.377 E(NOE )=10.995 E(PLAN)=2.053 | ------------------------------------------------------------------------------- --------------- averages for last 5000 steps ----------------------------- | E(kin)+E(total)=1111.788 E(kin)=604.288 temperature=299.450 | | Etotal =507.500 grad(E)=64.180 E(BOND)=210.167 E(ANGL)=373.560 | | E(DIHE)=0.000 E(IMPR)=90.818 E(VDW )=-211.542 E(ELEC)=-129.915 | | E(CDIH)=17.071 E(NOE )=141.303 E(PLAN)=16.039 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 5000 steps ----------------------- | E(kin)+E(total)=32.901 E(kin)=18.544 temperature=9.189 | | Etotal =26.507 grad(E)=1.758 E(BOND)=11.974 E(ANGL)=15.575 | | E(DIHE)=0.000 E(IMPR)=6.823 E(VDW )=9.104 E(ELEC)=8.754 | | E(CDIH)=4.701 E(NOE )=10.868 E(PLAN)=2.026 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.40 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.10 A apart NBONDS: found 61011 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.34 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.12 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.39 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.50 A apart NBONDS: found 60995 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.39 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.17 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.40 A apart NBONDS: found 61047 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.19 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.34 A apart NBONDS: found 61206 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.16 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.38 A apart NBONDS: found 61384 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.12 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.32 A apart NBONDS: found 61452 intra-atom interactions --------------- step= 5250 at 2.62500 ps -------------------------------- | E(kin)+E(total)=1144.297 E(kin)=618.945 temperature=306.713 | | Etotal =525.352 grad(E)=66.746 E(BOND)=217.704 E(ANGL)=382.145 | | E(DIHE)=0.000 E(IMPR)=98.189 E(VDW )=-209.722 E(ELEC)=-138.969 | | E(CDIH)=10.343 E(NOE )=150.102 E(PLAN)=15.559 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.17 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.26 A apart NBONDS: found 61533 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.13 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.34 A apart NBONDS: found 61585 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.46 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.16 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.36 A apart NBONDS: found 61593 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.48 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.15 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.41 A apart NBONDS: found 61658 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.15 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.50 A apart NBONDS: found 61713 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.40 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.14 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.45 A apart NBONDS: found 61765 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.34 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.16 A apart NBONDS: found 61794 intra-atom interactions --------------- step= 5500 at 2.75000 ps -------------------------------- | E(kin)+E(total)=1100.646 E(kin)=574.749 temperature=284.813 | | Etotal =525.896 grad(E)=69.622 E(BOND)=230.719 E(ANGL)=395.603 | | E(DIHE)=0.000 E(IMPR)=87.691 E(VDW )=-218.962 E(ELEC)=-144.083 | | E(CDIH)=24.240 E(NOE )=135.338 E(PLAN)=15.352 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.48 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.17 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.37 A apart NBONDS: found 61815 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.47 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.13 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.44 A apart NBONDS: found 61782 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.47 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.16 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.44 A apart NBONDS: found 61771 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.49 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.19 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.46 A apart NBONDS: found 61738 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.17 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.41 A apart NBONDS: found 61741 intra-atom interactions --------------- step= 5750 at 2.87500 ps -------------------------------- | E(kin)+E(total)=1100.579 E(kin)=605.774 temperature=300.186 | | Etotal =494.805 grad(E)=66.308 E(BOND)=220.397 E(ANGL)=346.843 | | E(DIHE)=0.000 E(IMPR)=97.849 E(VDW )=-205.403 E(ELEC)=-140.143 | | E(CDIH)=18.194 E(NOE )=140.706 E(PLAN)=16.362 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.44 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.19 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.45 A apart NBONDS: found 61696 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.38 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.19 A apart NBONDS: found 61658 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.40 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.21 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.43 A apart NBONDS: found 61616 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.39 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.24 A apart NBONDS: found 61644 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.16 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.49 A apart NBONDS: found 61569 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.16 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.41 A apart NBONDS: found 61501 intra-atom interactions --------------- step= 6000 at 3.00000 ps -------------------------------- | E(kin)+E(total)=1088.945 E(kin)=606.923 temperature=300.756 | | Etotal =482.023 grad(E)=64.496 E(BOND)=221.953 E(ANGL)=366.210 | | E(DIHE)=0.000 E(IMPR)=93.228 E(VDW )=-213.129 E(ELEC)=-151.488 | | E(CDIH)=14.361 E(NOE )=133.498 E(PLAN)=17.389 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.18 A apart %atoms "A -10 -CYT -O2' " 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 61426 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.18 A apart %atoms "A -10 -CYT -O2' " 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 61398 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.18 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.47 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.44 A apart NBONDS: found 61369 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.49 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.17 A apart NBONDS: found 61255 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.20 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.48 A apart NBONDS: found 61153 intra-atom interactions %atoms "A -8 -CYT -O2 " and "A -13 -ADE -H62 " only 1.36 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.15 A apart NBONDS: found 61058 intra-atom interactions %atoms "A -8 -CYT -O2 " and "A -13 -ADE -H62 " only 1.37 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.20 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.48 A apart NBONDS: found 61054 intra-atom interactions %atoms "A -8 -CYT -O2 " and "A -13 -ADE -H62 " only 1.33 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.23 A apart NBONDS: found 61077 intra-atom interactions --------------- step= 6250 at 3.12500 ps -------------------------------- | E(kin)+E(total)=1112.960 E(kin)=606.027 temperature=300.312 | | Etotal =506.933 grad(E)=65.484 E(BOND)=206.080 E(ANGL)=373.041 | | E(DIHE)=0.000 E(IMPR)=91.087 E(VDW )=-212.802 E(ELEC)=-136.109 | | E(CDIH)=23.635 E(NOE )=148.473 E(PLAN)=13.527 | ------------------------------------------------------------------------------- %atoms "A -8 -CYT -O2 " and "A -13 -ADE -H62 " only 1.47 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.23 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.48 A apart NBONDS: found 61085 intra-atom interactions %atoms "A -8 -CYT -O2 " and "A -13 -ADE -H62 " only 1.45 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.18 A apart NBONDS: found 61224 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.11 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.48 A apart NBONDS: found 61261 intra-atom interactions %atoms "A -8 -CYT -O2 " and "A -13 -ADE -H62 " only 1.47 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.14 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.38 A apart NBONDS: found 61284 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.21 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.36 A apart NBONDS: found 61367 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.23 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.31 A apart NBONDS: found 61457 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.22 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.46 A apart NBONDS: found 61514 intra-atom interactions --------------- step= 6500 at 3.25000 ps -------------------------------- | E(kin)+E(total)=1132.116 E(kin)=590.922 temperature=292.827 | | Etotal =541.194 grad(E)=68.934 E(BOND)=193.626 E(ANGL)=408.613 | | E(DIHE)=0.000 E(IMPR)=102.918 E(VDW )=-189.195 E(ELEC)=-134.706 | | E(CDIH)=17.626 E(NOE )=125.282 E(PLAN)=17.032 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.18 A apart NBONDS: found 61568 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.14 A apart NBONDS: found 61524 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.12 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.44 A apart NBONDS: found 61495 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.15 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.42 A apart NBONDS: found 61492 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.19 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.38 A apart NBONDS: found 61347 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.17 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.36 A apart NBONDS: found 61368 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.18 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.42 A apart NBONDS: found 61315 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.19 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.46 A apart NBONDS: found 61239 intra-atom interactions --------------- step= 6750 at 3.37500 ps -------------------------------- | E(kin)+E(total)=1116.011 E(kin)=606.841 temperature=300.715 | | Etotal =509.170 grad(E)=65.456 E(BOND)=198.779 E(ANGL)=399.662 | | E(DIHE)=0.000 E(IMPR)=91.894 E(VDW )=-200.633 E(ELEC)=-138.553 | | E(CDIH)=13.288 E(NOE )=125.804 E(PLAN)=18.930 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.16 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.37 A apart NBONDS: found 61226 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.18 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.37 A apart NBONDS: found 61153 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.15 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.43 A apart NBONDS: found 61099 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.19 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.41 A apart NBONDS: found 61049 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.21 A apart NBONDS: found 61064 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.19 A apart NBONDS: found 61042 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.44 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.17 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.48 A apart NBONDS: found 61017 intra-atom interactions --------------- step= 7000 at 3.50000 ps -------------------------------- | E(kin)+E(total)=1111.440 E(kin)=607.361 temperature=300.973 | | Etotal =504.079 grad(E)=65.390 E(BOND)=190.437 E(ANGL)=386.677 | | E(DIHE)=0.000 E(IMPR)=103.028 E(VDW )=-200.332 E(ELEC)=-131.439 | | E(CDIH)=17.898 E(NOE )=119.774 E(PLAN)=18.036 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.14 A apart NBONDS: found 61066 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.15 A apart NBONDS: found 61079 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.16 A apart NBONDS: found 61061 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.15 A apart %atoms "A -9 -URI -HO2'" and "A -10 -CYT -H5' " only 1.50 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.49 A apart NBONDS: found 61205 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.24 A apart NBONDS: found 61259 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.20 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.48 A apart NBONDS: found 61314 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.21 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.39 A apart NBONDS: found 61382 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.16 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.43 A apart NBONDS: found 61408 intra-atom interactions --------------- step= 7250 at 3.62500 ps -------------------------------- | E(kin)+E(total)=1107.227 E(kin)=615.002 temperature=304.759 | | Etotal =492.225 grad(E)=66.514 E(BOND)=208.529 E(ANGL)=361.454 | | E(DIHE)=0.000 E(IMPR)=97.196 E(VDW )=-201.607 E(ELEC)=-134.650 | | E(CDIH)=14.426 E(NOE )=130.133 E(PLAN)=16.744 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.19 A apart NBONDS: found 61380 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.18 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.49 A apart %atoms "A -13 -ADE -HO2'" and "A -14 -ADE -H5' " only 1.47 A apart NBONDS: found 61335 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.20 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.44 A apart NBONDS: found 61287 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.23 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.47 A apart NBONDS: found 61273 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.21 A apart NBONDS: found 61266 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.19 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.45 A apart NBONDS: found 61220 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.17 A apart NBONDS: found 61196 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.17 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.47 A apart NBONDS: found 61185 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.18 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.44 A apart NBONDS: found 61192 intra-atom interactions --------------- step= 7500 at 3.75000 ps -------------------------------- | E(kin)+E(total)=1107.256 E(kin)=595.557 temperature=295.123 | | Etotal =511.699 grad(E)=66.612 E(BOND)=220.740 E(ANGL)=367.035 | | E(DIHE)=0.000 E(IMPR)=96.713 E(VDW )=-215.798 E(ELEC)=-122.844 | | E(CDIH)=13.601 E(NOE )=135.867 E(PLAN)=16.385 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=1110.553 E(kin)=605.593 temperature=300.097 | | Etotal =504.959 grad(E)=65.711 E(BOND)=209.323 E(ANGL)=376.491 | | E(DIHE)=0.000 E(IMPR)=93.441 E(VDW )=-207.332 E(ELEC)=-136.947 | | E(CDIH)=16.916 E(NOE )=137.010 E(PLAN)=16.057 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=17.024 E(kin)=11.916 temperature=5.905 | | Etotal =20.375 grad(E)=1.384 E(BOND)=10.206 E(ANGL)=13.434 | | E(DIHE)=0.000 E(IMPR)=6.697 E(VDW )=8.674 E(ELEC)=6.760 | | E(CDIH)=4.367 E(NOE )=10.814 E(PLAN)=1.948 | ------------------------------------------------------------------------------- --------------- averages for last 7500 steps ----------------------------- | E(kin)+E(total)=1111.376 E(kin)=604.723 temperature=299.666 | | Etotal =506.653 grad(E)=64.690 E(BOND)=209.886 E(ANGL)=374.537 | | E(DIHE)=0.000 E(IMPR)=91.693 E(VDW )=-210.139 E(ELEC)=-132.259 | | E(CDIH)=17.020 E(NOE )=139.872 E(PLAN)=16.045 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 7500 steps ----------------------- | E(kin)+E(total)=28.611 E(kin)=16.642 temperature=8.247 | | Etotal =24.662 grad(E)=1.794 E(BOND)=11.422 E(ANGL)=14.960 | | E(DIHE)=0.000 E(IMPR)=6.893 E(VDW )=9.180 E(ELEC)=8.792 | | E(CDIH)=4.593 E(NOE )=11.037 E(PLAN)=2.000 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.16 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.46 A apart NBONDS: found 61177 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.17 A apart NBONDS: found 61190 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.15 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.45 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H3' " only 1.48 A apart NBONDS: found 61202 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.14 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.43 A apart NBONDS: found 61241 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.16 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.41 A apart NBONDS: found 61273 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.19 A apart NBONDS: found 61239 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.18 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.38 A apart NBONDS: found 61182 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.15 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.37 A apart NBONDS: found 61165 intra-atom interactions --------------- step= 7750 at 3.87500 ps -------------------------------- | E(kin)+E(total)=1106.022 E(kin)=602.264 temperature=298.447 | | Etotal =503.758 grad(E)=65.895 E(BOND)=191.968 E(ANGL)=394.981 | | E(DIHE)=0.000 E(IMPR)=88.106 E(VDW )=-195.595 E(ELEC)=-140.840 | | E(CDIH)=12.665 E(NOE )=135.814 E(PLAN)=16.660 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.19 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.43 A apart NBONDS: found 61177 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.13 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.47 A apart NBONDS: found 61209 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.15 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.46 A apart NBONDS: found 61170 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.16 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.49 A apart NBONDS: found 61134 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.50 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.21 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.45 A apart NBONDS: found 61064 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.49 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.21 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.42 A apart NBONDS: found 60953 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.49 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.13 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.40 A apart NBONDS: found 60890 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.16 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.36 A apart NBONDS: found 60813 intra-atom interactions --------------- step= 8000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=1093.212 E(kin)=590.498 temperature=292.617 | | Etotal =502.714 grad(E)=65.009 E(BOND)=201.244 E(ANGL)=362.074 | | E(DIHE)=0.000 E(IMPR)=108.970 E(VDW )=-211.562 E(ELEC)=-136.768 | | E(CDIH)=13.479 E(NOE )=149.950 E(PLAN)=15.327 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.16 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.32 A apart NBONDS: found 60761 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.45 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.15 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.39 A apart NBONDS: found 60715 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.41 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.19 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.42 A apart NBONDS: found 60692 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.43 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.15 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.36 A apart NBONDS: found 60727 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.49 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.17 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.38 A apart NBONDS: found 60694 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.47 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.15 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.45 A apart NBONDS: found 60745 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.39 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.13 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.49 A apart NBONDS: found 60649 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.31 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.18 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.45 A apart NBONDS: found 60664 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.36 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.12 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.46 A apart NBONDS: found 60669 intra-atom interactions --------------- step= 8250 at 4.12500 ps -------------------------------- | E(kin)+E(total)=1130.184 E(kin)=635.429 temperature=314.882 | | Etotal =494.755 grad(E)=63.795 E(BOND)=198.016 E(ANGL)=361.303 | | E(DIHE)=0.000 E(IMPR)=97.562 E(VDW )=-195.697 E(ELEC)=-134.904 | | E(CDIH)=14.957 E(NOE )=137.444 E(PLAN)=16.074 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.41 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.16 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.49 A apart NBONDS: found 60704 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.39 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.20 A apart NBONDS: found 60683 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.35 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.19 A apart NBONDS: found 60649 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.41 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.19 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.42 A apart NBONDS: found 60650 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.42 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.22 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.43 A apart NBONDS: found 60619 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.45 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.15 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.30 A apart NBONDS: found 60628 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.41 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.12 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.28 A apart NBONDS: found 60633 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.37 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.18 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.32 A apart NBONDS: found 60620 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.45 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.19 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.30 A apart NBONDS: found 60616 intra-atom interactions --------------- step= 8500 at 4.25000 ps -------------------------------- | E(kin)+E(total)=1120.242 E(kin)=619.128 temperature=306.804 | | Etotal =501.115 grad(E)=65.307 E(BOND)=216.589 E(ANGL)=354.575 | | E(DIHE)=0.000 E(IMPR)=91.211 E(VDW )=-213.872 E(ELEC)=-134.350 | | E(CDIH)=9.592 E(NOE )=160.472 E(PLAN)=16.898 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.13 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.39 A apart NBONDS: found 60683 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.13 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.37 A apart NBONDS: found 60746 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.37 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.13 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.36 A apart NBONDS: found 60800 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.48 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.17 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.34 A apart NBONDS: found 60953 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.44 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.17 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.37 A apart NBONDS: found 61021 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.09 A apart NBONDS: found 61127 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.15 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.46 A apart NBONDS: found 61151 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.46 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.15 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.40 A apart NBONDS: found 61205 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.43 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.12 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.34 A apart NBONDS: found 61300 intra-atom interactions --------------- step= 8750 at 4.37500 ps -------------------------------- | E(kin)+E(total)=1100.812 E(kin)=601.295 temperature=297.967 | | Etotal =499.517 grad(E)=62.697 E(BOND)=215.204 E(ANGL)=381.110 | | E(DIHE)=0.000 E(IMPR)=85.755 E(VDW )=-210.639 E(ELEC)=-140.841 | | E(CDIH)=10.509 E(NOE )=139.879 E(PLAN)=18.540 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.44 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.15 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.36 A apart NBONDS: found 61391 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.39 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.11 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.40 A apart NBONDS: found 61474 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.50 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.17 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.44 A apart NBONDS: found 61556 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.46 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.18 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.38 A apart NBONDS: found 61575 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.50 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.13 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.37 A apart NBONDS: found 61597 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.50 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.13 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.42 A apart NBONDS: found 61664 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.13 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.34 A apart NBONDS: found 61727 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.46 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.20 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.36 A apart NBONDS: found 61720 intra-atom interactions --------------- step= 9000 at 4.50000 ps -------------------------------- | E(kin)+E(total)=1113.180 E(kin)=605.463 temperature=300.032 | | Etotal =507.717 grad(E)=63.754 E(BOND)=210.292 E(ANGL)=362.624 | | E(DIHE)=0.000 E(IMPR)=98.767 E(VDW )=-224.165 E(ELEC)=-126.506 | | E(CDIH)=16.773 E(NOE )=156.217 E(PLAN)=13.716 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.50 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.19 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.38 A apart NBONDS: found 61811 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.49 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.16 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.41 A apart NBONDS: found 61827 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.10 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.48 A apart NBONDS: found 61866 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.16 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.44 A apart NBONDS: found 61983 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.44 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.17 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.48 A apart NBONDS: found 62026 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.39 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.19 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.47 A apart NBONDS: found 62047 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.34 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.21 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.48 A apart NBONDS: found 62071 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.41 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.27 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.49 A apart NBONDS: found 62156 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.40 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.17 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.48 A apart NBONDS: found 62208 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.40 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.21 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.48 A apart NBONDS: found 62231 intra-atom interactions --------------- step= 9250 at 4.62500 ps -------------------------------- | E(kin)+E(total)=1104.858 E(kin)=603.343 temperature=298.982 | | Etotal =501.515 grad(E)=63.462 E(BOND)=220.226 E(ANGL)=372.873 | | E(DIHE)=0.000 E(IMPR)=84.009 E(VDW )=-215.634 E(ELEC)=-132.748 | | E(CDIH)=21.039 E(NOE )=134.183 E(PLAN)=17.568 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.43 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.19 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.38 A apart NBONDS: found 62211 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.43 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.19 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.36 A apart NBONDS: found 62193 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.42 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.21 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.45 A apart NBONDS: found 62132 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.40 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.22 A apart NBONDS: found 62108 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.46 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.23 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.42 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H3' " only 1.50 A apart NBONDS: found 62121 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.40 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.25 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.40 A apart NBONDS: found 62117 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.45 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.22 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.46 A apart NBONDS: found 62131 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.38 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.22 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.42 A apart NBONDS: found 62131 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.45 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.20 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.48 A apart NBONDS: found 62169 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.19 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.47 A apart NBONDS: found 62142 intra-atom interactions --------------- step= 9500 at 4.75000 ps -------------------------------- | E(kin)+E(total)=1118.152 E(kin)=583.618 temperature=289.207 | | Etotal =534.534 grad(E)=67.410 E(BOND)=224.444 E(ANGL)=393.487 | | E(DIHE)=0.000 E(IMPR)=102.693 E(VDW )=-209.763 E(ELEC)=-134.282 | | E(CDIH)=14.441 E(NOE )=125.836 E(PLAN)=17.679 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.17 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.47 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H3' " only 1.50 A apart NBONDS: found 62188 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.42 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.17 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.46 A apart NBONDS: found 62270 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.42 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.20 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.41 A apart NBONDS: found 62361 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.45 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.15 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.45 A apart NBONDS: found 62364 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.18 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.50 A apart NBONDS: found 62356 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.47 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.19 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.46 A apart NBONDS: found 62359 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.48 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.14 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.45 A apart NBONDS: found 62325 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.49 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.19 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.41 A apart NBONDS: found 62332 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.48 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.22 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.42 A apart NBONDS: found 62349 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.20 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.32 A apart NBONDS: found 62343 intra-atom interactions --------------- step= 9750 at 4.87500 ps -------------------------------- | E(kin)+E(total)=1098.982 E(kin)=610.084 temperature=302.322 | | Etotal =488.899 grad(E)=63.514 E(BOND)=188.693 E(ANGL)=379.050 | | E(DIHE)=0.000 E(IMPR)=92.626 E(VDW )=-211.308 E(ELEC)=-133.726 | | E(CDIH)=13.324 E(NOE )=143.229 E(PLAN)=17.011 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.17 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.33 A apart NBONDS: found 62332 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.15 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.33 A apart NBONDS: found 62349 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.13 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.38 A apart NBONDS: found 62380 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.15 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.39 A apart NBONDS: found 62424 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.46 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.18 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.38 A apart NBONDS: found 62409 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.48 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.17 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.39 A apart NBONDS: found 62401 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.48 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.12 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.37 A apart NBONDS: found 62393 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.38 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.17 A apart NBONDS: found 62436 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.36 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.16 A apart NBONDS: found 62400 intra-atom interactions --------------- step= 10000 at 5.00000 ps -------------------------------- | E(kin)+E(total)=1109.485 E(kin)=592.399 temperature=293.559 | | Etotal =517.086 grad(E)=66.490 E(BOND)=208.499 E(ANGL)=384.866 | | E(DIHE)=0.000 E(IMPR)=91.810 E(VDW )=-215.583 E(ELEC)=-130.974 | | E(CDIH)=18.625 E(NOE )=148.023 E(PLAN)=11.820 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=1110.969 E(kin)=605.458 temperature=300.030 | | Etotal =505.511 grad(E)=65.454 E(BOND)=210.807 E(ANGL)=373.769 | | E(DIHE)=0.000 E(IMPR)=94.727 E(VDW )=-211.665 E(ELEC)=-135.517 | | E(CDIH)=15.675 E(NOE )=141.345 E(PLAN)=16.371 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=12.081 E(kin)=11.892 temperature=5.893 | | Etotal =16.540 grad(E)=1.293 E(BOND)=9.497 E(ANGL)=13.197 | | E(DIHE)=0.000 E(IMPR)=5.938 E(VDW )=7.189 E(ELEC)=5.242 | | E(CDIH)=4.737 E(NOE )=9.903 E(PLAN)=2.361 | ------------------------------------------------------------------------------- --------------- averages for last 10000 steps ----------------------------- | E(kin)+E(total)=1111.274 E(kin)=604.907 temperature=299.757 | | Etotal =506.368 grad(E)=64.881 E(BOND)=210.116 E(ANGL)=374.345 | | E(DIHE)=0.000 E(IMPR)=92.451 E(VDW )=-210.521 E(ELEC)=-133.074 | | E(CDIH)=16.683 E(NOE )=140.240 E(PLAN)=16.126 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 10000 steps ----------------------- | E(kin)+E(total)=25.504 E(kin)=15.594 temperature=7.727 | | Etotal =22.909 grad(E)=1.715 E(BOND)=10.980 E(ANGL)=14.543 | | E(DIHE)=0.000 E(IMPR)=6.796 E(VDW )=8.750 E(ELEC)=8.176 | | E(CDIH)=4.666 E(NOE )=10.783 E(PLAN)=2.101 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.41 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.16 A apart NBONDS: found 62359 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.14 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.44 A apart NBONDS: found 62351 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.16 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.48 A apart NBONDS: found 62335 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.16 A apart NBONDS: found 62307 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.43 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.11 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.45 A apart NBONDS: found 62246 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.34 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.15 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.39 A apart NBONDS: found 62165 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.45 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.17 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.33 A apart NBONDS: found 62004 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.15 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.38 A apart NBONDS: found 61918 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.46 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.18 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.48 A apart NBONDS: found 61899 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.47 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.23 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.40 A apart NBONDS: found 61897 intra-atom interactions --------------- step= 10250 at 5.12500 ps -------------------------------- | E(kin)+E(total)=1120.329 E(kin)=590.533 temperature=292.634 | | Etotal =529.796 grad(E)=66.861 E(BOND)=215.376 E(ANGL)=378.128 | | E(DIHE)=0.000 E(IMPR)=116.754 E(VDW )=-218.600 E(ELEC)=-128.071 | | E(CDIH)=19.441 E(NOE )=134.692 E(PLAN)=12.076 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.44 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.19 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.40 A apart NBONDS: found 61879 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.46 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.20 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.41 A apart NBONDS: found 61896 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.10 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.38 A apart NBONDS: found 61903 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.18 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.49 A apart NBONDS: found 61936 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.39 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.18 A apart NBONDS: found 62007 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.49 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.19 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.45 A apart NBONDS: found 61850 intra-atom interactions --------------- step= 10500 at 5.25000 ps -------------------------------- | E(kin)+E(total)=1111.141 E(kin)=606.762 temperature=300.676 | | Etotal =504.379 grad(E)=65.956 E(BOND)=202.501 E(ANGL)=379.070 | | E(DIHE)=0.000 E(IMPR)=95.734 E(VDW )=-215.600 E(ELEC)=-137.006 | | E(CDIH)=21.485 E(NOE )=140.686 E(PLAN)=17.508 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.20 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.39 A apart NBONDS: found 61775 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.17 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.39 A apart NBONDS: found 61702 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.15 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.37 A apart NBONDS: found 61636 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.19 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.36 A apart NBONDS: found 61513 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.25 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.38 A apart NBONDS: found 61522 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.23 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.38 A apart NBONDS: found 61497 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.46 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.16 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.43 A apart NBONDS: found 61533 intra-atom interactions --------------- step= 10750 at 5.37500 ps -------------------------------- | E(kin)+E(total)=1133.181 E(kin)=602.167 temperature=298.399 | | Etotal =531.014 grad(E)=65.498 E(BOND)=223.570 E(ANGL)=381.339 | | E(DIHE)=0.000 E(IMPR)=90.423 E(VDW )=-211.004 E(ELEC)=-132.563 | | E(CDIH)=19.890 E(NOE )=138.814 E(PLAN)=20.546 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.18 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.40 A apart NBONDS: found 61631 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.20 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.49 A apart NBONDS: found 61672 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.20 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.48 A apart NBONDS: found 61649 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.22 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.40 A apart NBONDS: found 61656 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.40 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.18 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.42 A apart NBONDS: found 61663 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.45 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.17 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.39 A apart NBONDS: found 61703 intra-atom interactions --------------- step= 11000 at 5.50000 ps -------------------------------- | E(kin)+E(total)=1089.754 E(kin)=613.552 temperature=304.041 | | Etotal =476.202 grad(E)=64.497 E(BOND)=199.255 E(ANGL)=392.838 | | E(DIHE)=0.000 E(IMPR)=89.146 E(VDW )=-228.065 E(ELEC)=-128.959 | | E(CDIH)=14.942 E(NOE )=120.783 E(PLAN)=16.263 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.19 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.40 A apart NBONDS: found 61698 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.18 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.41 A apart NBONDS: found 61670 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.22 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.44 A apart NBONDS: found 61673 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.40 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.20 A apart NBONDS: found 61719 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.45 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.18 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.36 A apart NBONDS: found 61645 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.43 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.16 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.45 A apart NBONDS: found 61648 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.43 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.12 A apart NBONDS: found 61620 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.38 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.16 A apart NBONDS: found 61605 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.33 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.19 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.45 A apart NBONDS: found 61600 intra-atom interactions --------------- step= 11250 at 5.62500 ps -------------------------------- | E(kin)+E(total)=1125.446 E(kin)=630.477 temperature=312.428 | | Etotal =494.968 grad(E)=64.155 E(BOND)=206.041 E(ANGL)=369.256 | | E(DIHE)=0.000 E(IMPR)=95.014 E(VDW )=-212.248 E(ELEC)=-131.014 | | E(CDIH)=14.852 E(NOE )=141.121 E(PLAN)=11.946 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.32 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.22 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.40 A apart NBONDS: found 61641 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.34 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.19 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.42 A apart NBONDS: found 61669 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.36 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.11 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.40 A apart NBONDS: found 61658 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.33 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.18 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.39 A apart NBONDS: found 61664 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.39 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.14 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.44 A apart NBONDS: found 61651 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.36 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.15 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.43 A apart NBONDS: found 61656 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.36 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.16 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.37 A apart NBONDS: found 61659 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.45 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.17 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.38 A apart NBONDS: found 61633 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.44 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.22 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.34 A apart NBONDS: found 61584 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.15 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.39 A apart NBONDS: found 61577 intra-atom interactions --------------- step= 11500 at 5.75000 ps -------------------------------- | E(kin)+E(total)=1098.363 E(kin)=582.322 temperature=288.565 | | Etotal =516.041 grad(E)=66.591 E(BOND)=226.073 E(ANGL)=366.424 | | E(DIHE)=0.000 E(IMPR)=92.607 E(VDW )=-215.414 E(ELEC)=-130.562 | | E(CDIH)=17.663 E(NOE )=145.974 E(PLAN)=13.278 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.20 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.46 A apart NBONDS: found 61599 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.16 A apart NBONDS: found 61545 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.50 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.15 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.49 A apart NBONDS: found 61489 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.46 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.16 A apart NBONDS: found 61423 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.39 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.17 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.46 A apart NBONDS: found 61388 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.48 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.18 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.46 A apart NBONDS: found 61325 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.19 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.45 A apart NBONDS: found 61290 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.17 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.37 A apart NBONDS: found 61181 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.20 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.37 A apart NBONDS: found 61133 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.15 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.44 A apart NBONDS: found 61056 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.13 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.32 A apart NBONDS: found 60976 intra-atom interactions --------------- step= 11750 at 5.87500 ps -------------------------------- | E(kin)+E(total)=1126.926 E(kin)=590.451 temperature=292.593 | | Etotal =536.474 grad(E)=68.702 E(BOND)=225.240 E(ANGL)=392.934 | | E(DIHE)=0.000 E(IMPR)=99.043 E(VDW )=-220.221 E(ELEC)=-126.441 | | E(CDIH)=15.114 E(NOE )=134.828 E(PLAN)=15.978 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.14 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.33 A apart NBONDS: found 60997 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.14 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.49 A apart NBONDS: found 60997 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.21 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.36 A apart NBONDS: found 61077 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.21 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.36 A apart NBONDS: found 61053 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.45 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.20 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.45 A apart NBONDS: found 61118 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.19 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.44 A apart NBONDS: found 61149 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.49 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.18 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.43 A apart NBONDS: found 61203 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.13 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.45 A apart NBONDS: found 61215 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.49 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.19 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.48 A apart NBONDS: found 61290 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.37 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.14 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.47 A apart NBONDS: found 61344 intra-atom interactions --------------- step= 12000 at 6.00000 ps -------------------------------- | E(kin)+E(total)=1112.651 E(kin)=614.076 temperature=304.300 | | Etotal =498.576 grad(E)=68.114 E(BOND)=217.537 E(ANGL)=388.566 | | E(DIHE)=0.000 E(IMPR)=85.810 E(VDW )=-205.708 E(ELEC)=-140.038 | | E(CDIH)=24.868 E(NOE )=110.692 E(PLAN)=16.848 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.46 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.14 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.47 A apart NBONDS: found 61428 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.43 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.18 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.40 A apart NBONDS: found 61516 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.19 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.48 A apart NBONDS: found 61498 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.19 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.43 A apart NBONDS: found 61555 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.47 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.16 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.49 A apart NBONDS: found 61624 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.13 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.43 A apart NBONDS: found 61634 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.14 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.39 A apart NBONDS: found 61644 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.40 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.20 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.40 A apart %atoms "A -13 -ADE -HO2'" and "A -14 -ADE -H5' " only 1.46 A apart NBONDS: found 61661 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.50 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.18 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.37 A apart NBONDS: found 61616 intra-atom interactions --------------- step= 12250 at 6.12500 ps -------------------------------- | E(kin)+E(total)=1128.724 E(kin)=607.499 temperature=301.041 | | Etotal =521.225 grad(E)=65.448 E(BOND)=229.430 E(ANGL)=373.215 | | E(DIHE)=0.000 E(IMPR)=96.805 E(VDW )=-211.164 E(ELEC)=-137.436 | | E(CDIH)=16.886 E(NOE )=136.961 E(PLAN)=16.529 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.14 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.45 A apart NBONDS: found 61573 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.43 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.15 A apart NBONDS: found 61517 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.22 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.44 A apart NBONDS: found 61490 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.43 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.15 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.43 A apart NBONDS: found 61501 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.46 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.15 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.42 A apart NBONDS: found 61511 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.48 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.19 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.43 A apart NBONDS: found 61620 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.17 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.34 A apart NBONDS: found 61673 intra-atom interactions --------------- step= 12500 at 6.25000 ps -------------------------------- | E(kin)+E(total)=1121.488 E(kin)=593.965 temperature=294.335 | | Etotal =527.523 grad(E)=67.301 E(BOND)=219.404 E(ANGL)=410.776 | | E(DIHE)=0.000 E(IMPR)=83.736 E(VDW )=-204.217 E(ELEC)=-135.709 | | E(CDIH)=11.114 E(NOE )=124.103 E(PLAN)=18.316 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=1118.325 E(kin)=605.435 temperature=300.019 | | Etotal =512.890 grad(E)=66.248 E(BOND)=219.413 E(ANGL)=381.890 | | E(DIHE)=0.000 E(IMPR)=91.709 E(VDW )=-215.452 E(ELEC)=-133.074 | | E(CDIH)=15.830 E(NOE )=137.064 E(PLAN)=15.509 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=10.986 E(kin)=12.709 temperature=6.298 | | Etotal =16.343 grad(E)=1.384 E(BOND)=10.701 E(ANGL)=13.399 | | E(DIHE)=0.000 E(IMPR)=6.804 E(VDW )=6.769 E(ELEC)=5.038 | | E(CDIH)=3.762 E(NOE )=8.947 E(PLAN)=2.173 | ------------------------------------------------------------------------------- --------------- averages for last 12500 steps ----------------------------- | E(kin)+E(total)=1112.685 E(kin)=605.012 temperature=299.809 | | Etotal =507.672 grad(E)=65.155 E(BOND)=211.976 E(ANGL)=375.854 | | E(DIHE)=0.000 E(IMPR)=92.303 E(VDW )=-211.507 E(ELEC)=-133.074 | | E(CDIH)=16.513 E(NOE )=139.605 E(PLAN)=16.003 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 12500 steps ----------------------- | E(kin)+E(total)=23.505 E(kin)=15.063 temperature=7.464 | | Etotal =21.911 grad(E)=1.742 E(BOND)=11.540 E(ANGL)=14.636 | | E(DIHE)=0.000 E(IMPR)=6.804 E(VDW )=8.620 E(ELEC)=7.652 | | E(CDIH)=4.513 E(NOE )=10.519 E(PLAN)=2.130 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.19 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.38 A apart NBONDS: found 61684 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.14 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.36 A apart NBONDS: found 61713 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.35 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.21 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.49 A apart NBONDS: found 61749 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.14 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.47 A apart NBONDS: found 61892 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.41 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.19 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.41 A apart NBONDS: found 61967 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.44 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.16 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.45 A apart NBONDS: found 61993 intra-atom interactions --------------- step= 12750 at 6.37500 ps -------------------------------- | E(kin)+E(total)=1127.549 E(kin)=593.397 temperature=294.053 | | Etotal =534.153 grad(E)=69.305 E(BOND)=237.203 E(ANGL)=384.624 | | E(DIHE)=0.000 E(IMPR)=101.523 E(VDW )=-216.135 E(ELEC)=-137.769 | | E(CDIH)=14.303 E(NOE )=136.003 E(PLAN)=14.401 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.48 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.19 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.44 A apart NBONDS: found 62084 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.13 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.37 A apart NBONDS: found 62101 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.17 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.46 A apart NBONDS: found 62124 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.38 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.18 A apart NBONDS: found 62180 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.37 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.19 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.49 A apart NBONDS: found 62252 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.46 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.17 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.44 A apart NBONDS: found 62223 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.16 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.48 A apart NBONDS: found 62211 intra-atom interactions --------------- step= 13000 at 6.50000 ps -------------------------------- | E(kin)+E(total)=1127.498 E(kin)=611.874 temperature=303.209 | | Etotal =515.624 grad(E)=66.634 E(BOND)=221.287 E(ANGL)=381.163 | | E(DIHE)=0.000 E(IMPR)=92.428 E(VDW )=-215.659 E(ELEC)=-130.725 | | E(CDIH)=25.507 E(NOE )=123.935 E(PLAN)=17.687 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.47 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.17 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.43 A apart NBONDS: found 62117 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.19 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.37 A apart NBONDS: found 62080 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.50 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.15 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.40 A apart NBONDS: found 61987 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.50 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.15 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.46 A apart NBONDS: found 61977 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.13 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.39 A apart NBONDS: found 61957 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.50 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.17 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.37 A apart NBONDS: found 61916 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.18 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.41 A apart NBONDS: found 61929 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.16 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.42 A apart NBONDS: found 61976 intra-atom interactions --------------- step= 13250 at 6.62500 ps -------------------------------- | E(kin)+E(total)=1108.218 E(kin)=580.352 temperature=287.589 | | Etotal =527.866 grad(E)=69.490 E(BOND)=232.272 E(ANGL)=387.232 | | E(DIHE)=0.000 E(IMPR)=99.041 E(VDW )=-228.250 E(ELEC)=-132.872 | | E(CDIH)=13.329 E(NOE )=141.840 E(PLAN)=15.275 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.15 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.45 A apart NBONDS: found 61984 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.48 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.15 A apart NBONDS: found 62038 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.43 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.18 A apart NBONDS: found 62067 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.18 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.37 A apart NBONDS: found 62085 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.17 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.40 A apart NBONDS: found 62069 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.48 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.15 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.45 A apart NBONDS: found 62076 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.17 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.36 A apart NBONDS: found 62011 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.41 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.15 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.45 A apart NBONDS: found 61938 intra-atom interactions --------------- step= 13500 at 6.75000 ps -------------------------------- | E(kin)+E(total)=1147.275 E(kin)=611.237 temperature=302.894 | | Etotal =536.038 grad(E)=67.920 E(BOND)=228.401 E(ANGL)=402.472 | | E(DIHE)=0.000 E(IMPR)=99.427 E(VDW )=-225.666 E(ELEC)=-134.018 | | E(CDIH)=19.705 E(NOE )=129.048 E(PLAN)=16.671 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.16 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.49 A apart NBONDS: found 61849 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.20 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.42 A apart NBONDS: found 61728 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.46 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.17 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.48 A apart NBONDS: found 61628 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.42 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.19 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.39 A apart NBONDS: found 61621 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.42 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.17 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.41 A apart NBONDS: found 61581 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.41 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.16 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.48 A apart NBONDS: found 61558 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.38 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.15 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.45 A apart NBONDS: found 61524 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.40 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.16 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.47 A apart NBONDS: found 61552 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.38 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.16 A apart NBONDS: found 61511 intra-atom interactions --------------- step= 13750 at 6.87500 ps -------------------------------- | E(kin)+E(total)=1132.197 E(kin)=601.157 temperature=297.899 | | Etotal =531.040 grad(E)=65.845 E(BOND)=232.869 E(ANGL)=387.380 | | E(DIHE)=0.000 E(IMPR)=93.492 E(VDW )=-219.331 E(ELEC)=-139.763 | | E(CDIH)=12.199 E(NOE )=146.727 E(PLAN)=17.466 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.47 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.18 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.48 A apart NBONDS: found 61458 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.17 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.40 A apart NBONDS: found 61413 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.21 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.38 A apart NBONDS: found 61378 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.40 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.17 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.45 A apart NBONDS: found 61437 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.32 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.19 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.38 A apart NBONDS: found 61515 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.34 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.17 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.44 A apart NBONDS: found 61623 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.32 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.14 A apart NBONDS: found 61675 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.43 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.19 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.46 A apart NBONDS: found 61697 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.50 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.23 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.42 A apart NBONDS: found 61742 intra-atom interactions --------------- step= 14000 at 7.00000 ps -------------------------------- | E(kin)+E(total)=1099.463 E(kin)=619.243 temperature=306.861 | | Etotal =480.219 grad(E)=67.467 E(BOND)=206.718 E(ANGL)=378.481 | | E(DIHE)=0.000 E(IMPR)=100.771 E(VDW )=-223.737 E(ELEC)=-142.692 | | E(CDIH)=14.882 E(NOE )=129.761 E(PLAN)=16.035 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.48 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.22 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.49 A apart NBONDS: found 61797 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.46 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.17 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.44 A apart %atoms "A -13 -ADE -HO2'" and "A -14 -ADE -H5' " only 1.46 A apart NBONDS: found 61871 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.38 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.15 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.48 A apart NBONDS: found 61907 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.35 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.15 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.49 A apart NBONDS: found 61947 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.38 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.15 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.45 A apart NBONDS: found 61900 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.38 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.14 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.38 A apart NBONDS: found 61831 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.43 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.20 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.39 A apart NBONDS: found 61766 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.19 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.30 A apart NBONDS: found 61711 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.18 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.34 A apart NBONDS: found 61651 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.17 A apart %atoms "A -9 -URI -HO2'" and "A -10 -CYT -H5' " only 1.49 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.34 A apart NBONDS: found 61556 intra-atom interactions --------------- step= 14250 at 7.12500 ps -------------------------------- | E(kin)+E(total)=1109.514 E(kin)=587.165 temperature=290.965 | | Etotal =522.349 grad(E)=69.048 E(BOND)=225.762 E(ANGL)=396.391 | | E(DIHE)=0.000 E(IMPR)=101.146 E(VDW )=-226.601 E(ELEC)=-129.023 | | E(CDIH)=20.664 E(NOE )=120.619 E(PLAN)=13.391 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.48 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.18 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.40 A apart NBONDS: found 61458 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.34 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.11 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.44 A apart NBONDS: found 61481 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.33 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.12 A apart NBONDS: found 61436 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.39 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.17 A apart NBONDS: found 61483 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.18 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.43 A apart NBONDS: found 61498 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.22 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.39 A apart NBONDS: found 61535 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.50 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.17 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.37 A apart NBONDS: found 61580 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.15 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.35 A apart NBONDS: found 61684 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.39 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.13 A apart %atoms "A -9 -URI -HO2'" and "A -10 -CYT -H4' " only 1.45 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.46 A apart NBONDS: found 61770 intra-atom interactions --------------- step= 14500 at 7.25000 ps -------------------------------- | E(kin)+E(total)=1113.578 E(kin)=602.146 temperature=298.389 | | Etotal =511.432 grad(E)=67.191 E(BOND)=215.203 E(ANGL)=404.807 | | E(DIHE)=0.000 E(IMPR)=95.157 E(VDW )=-212.904 E(ELEC)=-139.327 | | E(CDIH)=13.481 E(NOE )=120.716 E(PLAN)=14.298 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.34 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.11 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.42 A apart NBONDS: found 61778 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.15 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.45 A apart NBONDS: found 61874 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.19 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.40 A apart NBONDS: found 61987 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.18 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.29 A apart NBONDS: found 62068 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.18 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.37 A apart NBONDS: found 62088 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.42 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.18 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.44 A apart NBONDS: found 62117 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.38 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.13 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.45 A apart NBONDS: found 62130 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.44 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.18 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.42 A apart NBONDS: found 62125 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.39 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.17 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.48 A apart NBONDS: found 62052 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.15 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.44 A apart NBONDS: found 62045 intra-atom interactions --------------- step= 14750 at 7.37500 ps -------------------------------- | E(kin)+E(total)=1124.575 E(kin)=601.112 temperature=297.876 | | Etotal =523.462 grad(E)=68.397 E(BOND)=234.785 E(ANGL)=363.440 | | E(DIHE)=0.000 E(IMPR)=101.061 E(VDW )=-215.865 E(ELEC)=-131.510 | | E(CDIH)=7.161 E(NOE )=147.027 E(PLAN)=17.363 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.16 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.34 A apart NBONDS: found 62059 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.16 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.38 A apart NBONDS: found 61985 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.19 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.37 A apart NBONDS: found 61970 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.15 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.36 A apart NBONDS: found 61956 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.40 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.13 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.42 A apart NBONDS: found 61927 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.37 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.18 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.47 A apart NBONDS: found 61809 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.47 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.15 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.42 A apart NBONDS: found 61752 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.22 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.50 A apart NBONDS: found 61639 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.21 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.40 A apart NBONDS: found 61616 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.20 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.41 A apart NBONDS: found 61557 intra-atom interactions --------------- step= 15000 at 7.50000 ps -------------------------------- | E(kin)+E(total)=1105.652 E(kin)=611.386 temperature=302.968 | | Etotal =494.266 grad(E)=65.658 E(BOND)=217.670 E(ANGL)=361.642 | | E(DIHE)=0.000 E(IMPR)=92.178 E(VDW )=-199.799 E(ELEC)=-135.100 | | E(CDIH)=14.647 E(NOE )=128.006 E(PLAN)=15.021 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=1120.413 E(kin)=605.545 temperature=300.073 | | Etotal =514.869 grad(E)=67.247 E(BOND)=224.640 E(ANGL)=384.590 | | E(DIHE)=0.000 E(IMPR)=91.124 E(VDW )=-215.697 E(ELEC)=-135.502 | | E(CDIH)=15.591 E(NOE )=134.811 E(PLAN)=15.313 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=10.626 E(kin)=12.589 temperature=6.238 | | Etotal =16.034 grad(E)=1.380 E(BOND)=10.320 E(ANGL)=12.150 | | E(DIHE)=0.000 E(IMPR)=6.406 E(VDW )=7.995 E(ELEC)=4.551 | | E(CDIH)=3.999 E(NOE )=9.593 E(PLAN)=2.128 | ------------------------------------------------------------------------------- --------------- averages for last 15000 steps ----------------------------- | E(kin)+E(total)=1113.973 E(kin)=605.101 temperature=299.853 | | Etotal =508.872 grad(E)=65.503 E(BOND)=214.086 E(ANGL)=377.310 | | E(DIHE)=0.000 E(IMPR)=92.106 E(VDW )=-212.205 E(ELEC)=-133.478 | | E(CDIH)=16.359 E(NOE )=138.806 E(PLAN)=15.888 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 15000 steps ----------------------- | E(kin)+E(total)=22.079 E(kin)=14.681 temperature=7.275 | | Etotal =21.216 grad(E)=1.859 E(BOND)=12.288 E(ANGL)=14.619 | | E(DIHE)=0.000 E(IMPR)=6.753 E(VDW )=8.661 E(ELEC)=7.284 | | E(CDIH)=4.444 E(NOE )=10.523 E(PLAN)=2.145 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.17 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.34 A apart NBONDS: found 61505 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.20 A apart %atoms "A -9 -URI -HO2'" and "A -10 -CYT -H5' " only 1.42 A apart NBONDS: found 61587 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.42 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.16 A apart NBONDS: found 61555 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.13 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.49 A apart NBONDS: found 61553 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.13 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.44 A apart NBONDS: found 61569 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.14 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.42 A apart NBONDS: found 61535 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.48 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.16 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.41 A apart NBONDS: found 61491 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.20 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.43 A apart NBONDS: found 61491 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.23 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.44 A apart NBONDS: found 61462 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.26 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.39 A apart NBONDS: found 61481 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.23 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.42 A apart NBONDS: found 61489 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.19 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.39 A apart NBONDS: found 61454 intra-atom interactions --------------- step= 15250 at 7.62500 ps -------------------------------- | E(kin)+E(total)=1117.186 E(kin)=601.173 temperature=297.906 | | Etotal =516.013 grad(E)=66.798 E(BOND)=224.169 E(ANGL)=380.257 | | E(DIHE)=0.000 E(IMPR)=94.233 E(VDW )=-218.425 E(ELEC)=-135.235 | | E(CDIH)=17.171 E(NOE )=141.521 E(PLAN)=12.322 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.14 A apart NBONDS: found 61435 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.18 A apart NBONDS: found 61442 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.49 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.18 A apart %atoms "A -9 -URI -HO2'" and "A -10 -CYT -H5' " only 1.46 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.47 A apart NBONDS: found 61427 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.21 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.48 A apart NBONDS: found 61360 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.28 A apart NBONDS: found 61282 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.21 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.40 A apart NBONDS: found 61246 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.20 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.33 A apart NBONDS: found 61184 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.17 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.38 A apart NBONDS: found 61131 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.43 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.17 A apart NBONDS: found 61159 intra-atom interactions --------------- step= 15500 at 7.75000 ps -------------------------------- | E(kin)+E(total)=1127.847 E(kin)=618.527 temperature=306.506 | | Etotal =509.319 grad(E)=67.195 E(BOND)=205.058 E(ANGL)=388.926 | | E(DIHE)=0.000 E(IMPR)=98.348 E(VDW )=-222.379 E(ELEC)=-124.160 | | E(CDIH)=23.471 E(NOE )=126.482 E(PLAN)=13.572 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.19 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.41 A apart NBONDS: found 61169 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.15 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.45 A apart NBONDS: found 61179 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.21 A apart NBONDS: found 61215 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.18 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.45 A apart NBONDS: found 61372 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.19 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.44 A apart NBONDS: found 61467 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.13 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.45 A apart NBONDS: found 61544 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.49 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.14 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.41 A apart NBONDS: found 61618 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.46 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.16 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.43 A apart NBONDS: found 61656 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.13 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.41 A apart NBONDS: found 61658 intra-atom interactions --------------- step= 15750 at 7.87500 ps -------------------------------- | E(kin)+E(total)=1119.301 E(kin)=617.027 temperature=305.763 | | Etotal =502.273 grad(E)=64.566 E(BOND)=216.202 E(ANGL)=384.865 | | E(DIHE)=0.000 E(IMPR)=85.648 E(VDW )=-214.142 E(ELEC)=-135.891 | | E(CDIH)=12.400 E(NOE )=139.073 E(PLAN)=14.118 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.18 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.43 A apart NBONDS: found 61697 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.15 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.42 A apart NBONDS: found 61622 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.13 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.44 A apart NBONDS: found 61500 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.43 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.17 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.44 A apart NBONDS: found 61382 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.31 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.19 A apart NBONDS: found 61302 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.15 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.42 A apart NBONDS: found 61249 intra-atom interactions --------------- step= 16000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=1124.281 E(kin)=607.577 temperature=301.080 | | Etotal =516.704 grad(E)=68.230 E(BOND)=236.495 E(ANGL)=381.519 | | E(DIHE)=0.000 E(IMPR)=79.287 E(VDW )=-221.830 E(ELEC)=-129.014 | | E(CDIH)=7.361 E(NOE )=151.544 E(PLAN)=11.343 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.44 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.22 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.46 A apart NBONDS: found 61310 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.40 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.15 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.33 A apart NBONDS: found 61418 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.31 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.17 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.35 A apart NBONDS: found 61486 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.32 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.13 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.49 A apart NBONDS: found 61520 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.38 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.16 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.33 A apart NBONDS: found 61542 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.44 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.20 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.33 A apart NBONDS: found 61565 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.43 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.18 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.43 A apart NBONDS: found 61666 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.47 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.18 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.48 A apart NBONDS: found 61668 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.27 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.16 A apart NBONDS: found 61709 intra-atom interactions --------------- step= 16250 at 8.12500 ps -------------------------------- | E(kin)+E(total)=1108.814 E(kin)=596.768 temperature=295.724 | | Etotal =512.046 grad(E)=65.626 E(BOND)=217.249 E(ANGL)=382.178 | | E(DIHE)=0.000 E(IMPR)=100.567 E(VDW )=-207.716 E(ELEC)=-146.154 | | E(CDIH)=19.560 E(NOE )=131.983 E(PLAN)=14.379 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.26 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.14 A apart NBONDS: found 61726 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.32 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.16 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.49 A apart NBONDS: found 61739 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.41 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.20 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.48 A apart NBONDS: found 61729 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.21 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.40 A apart NBONDS: found 61704 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.22 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.30 A apart NBONDS: found 61742 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.17 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.41 A apart NBONDS: found 61717 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.46 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.15 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.37 A apart NBONDS: found 61665 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.43 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.16 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.40 A apart NBONDS: found 61677 intra-atom interactions --------------- step= 16500 at 8.25000 ps -------------------------------- | E(kin)+E(total)=1116.344 E(kin)=623.789 temperature=309.114 | | Etotal =492.555 grad(E)=67.308 E(BOND)=211.206 E(ANGL)=362.429 | | E(DIHE)=0.000 E(IMPR)=105.989 E(VDW )=-209.012 E(ELEC)=-146.311 | | E(CDIH)=9.429 E(NOE )=141.627 E(PLAN)=17.198 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.18 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.39 A apart NBONDS: found 61684 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.18 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.29 A apart NBONDS: found 61585 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.20 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.45 A apart NBONDS: found 61536 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.13 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.44 A apart NBONDS: found 61561 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.48 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.15 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.45 A apart NBONDS: found 61548 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.43 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.15 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.40 A apart NBONDS: found 61613 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.17 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.39 A apart NBONDS: found 61610 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.45 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.19 A apart NBONDS: found 61596 intra-atom interactions --------------- step= 16750 at 8.37500 ps -------------------------------- | E(kin)+E(total)=1113.071 E(kin)=630.674 temperature=312.525 | | Etotal =482.397 grad(E)=66.003 E(BOND)=207.837 E(ANGL)=373.562 | | E(DIHE)=0.000 E(IMPR)=91.600 E(VDW )=-217.205 E(ELEC)=-145.118 | | E(CDIH)=10.211 E(NOE )=148.665 E(PLAN)=12.845 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.21 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.47 A apart NBONDS: found 61571 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.22 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.44 A apart NBONDS: found 61636 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.20 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.47 A apart NBONDS: found 61663 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.15 A apart NBONDS: found 61654 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.13 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.44 A apart NBONDS: found 61672 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.41 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.19 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.42 A apart NBONDS: found 61701 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.40 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.18 A apart %atoms "A -9 -URI -HO2'" and "A -10 -CYT -H5' " only 1.46 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.44 A apart NBONDS: found 61694 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.36 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.19 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.43 A apart NBONDS: found 61718 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.39 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.23 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.40 A apart NBONDS: found 61733 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.45 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.27 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.45 A apart NBONDS: found 61744 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.42 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.20 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.38 A apart NBONDS: found 61748 intra-atom interactions --------------- step= 17000 at 8.50000 ps -------------------------------- | E(kin)+E(total)=1109.930 E(kin)=591.346 temperature=293.037 | | Etotal =518.584 grad(E)=66.817 E(BOND)=234.511 E(ANGL)=388.467 | | E(DIHE)=0.000 E(IMPR)=89.702 E(VDW )=-214.505 E(ELEC)=-143.406 | | E(CDIH)=22.348 E(NOE )=125.503 E(PLAN)=15.965 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.40 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.19 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.42 A apart NBONDS: found 61670 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.30 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.19 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.49 A apart NBONDS: found 61644 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.40 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.13 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.42 A apart NBONDS: found 61554 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.44 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.20 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.44 A apart NBONDS: found 61541 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.20 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.43 A apart NBONDS: found 61513 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.13 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.46 A apart NBONDS: found 61513 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.14 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.37 A apart NBONDS: found 61511 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.42 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.16 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.41 A apart NBONDS: found 61525 intra-atom interactions --------------- step= 17250 at 8.62500 ps -------------------------------- | E(kin)+E(total)=1113.591 E(kin)=575.310 temperature=285.090 | | Etotal =538.282 grad(E)=69.569 E(BOND)=231.639 E(ANGL)=387.558 | | E(DIHE)=0.000 E(IMPR)=101.067 E(VDW )=-202.343 E(ELEC)=-149.526 | | E(CDIH)=8.916 E(NOE )=143.715 E(PLAN)=17.256 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.37 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.15 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.42 A apart NBONDS: found 61601 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.44 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.17 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.45 A apart NBONDS: found 61700 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.15 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.29 A apart NBONDS: found 61749 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.14 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.34 A apart NBONDS: found 61829 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.13 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.38 A apart NBONDS: found 61870 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.43 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.13 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.45 A apart NBONDS: found 61922 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.48 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.17 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.48 A apart NBONDS: found 61916 intra-atom interactions --------------- step= 17500 at 8.75000 ps -------------------------------- | E(kin)+E(total)=1109.041 E(kin)=612.618 temperature=303.578 | | Etotal =496.423 grad(E)=63.953 E(BOND)=203.778 E(ANGL)=377.540 | | E(DIHE)=0.000 E(IMPR)=95.279 E(VDW )=-211.413 E(ELEC)=-139.349 | | E(CDIH)=16.146 E(NOE )=139.015 E(PLAN)=15.426 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=1114.480 E(kin)=605.458 temperature=300.030 | | Etotal =509.022 grad(E)=66.993 E(BOND)=223.380 E(ANGL)=380.862 | | E(DIHE)=0.000 E(IMPR)=91.134 E(VDW )=-214.053 E(ELEC)=-138.408 | | E(CDIH)=15.701 E(NOE )=135.223 E(PLAN)=15.183 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=10.109 E(kin)=12.178 temperature=6.035 | | Etotal =15.409 grad(E)=1.342 E(BOND)=10.416 E(ANGL)=12.902 | | E(DIHE)=0.000 E(IMPR)=6.598 E(VDW )=7.526 E(ELEC)=7.338 | | E(CDIH)=4.264 E(NOE )=9.285 E(PLAN)=1.862 | ------------------------------------------------------------------------------- --------------- averages for last 17500 steps ----------------------------- | E(kin)+E(total)=1114.045 E(kin)=605.152 temperature=299.878 | | Etotal =508.893 grad(E)=65.716 E(BOND)=215.414 E(ANGL)=377.817 | | E(DIHE)=0.000 E(IMPR)=91.967 E(VDW )=-212.469 E(ELEC)=-134.183 | | E(CDIH)=16.265 E(NOE )=138.294 E(PLAN)=15.787 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 17500 steps ----------------------- | E(kin)+E(total)=20.796 E(kin)=14.350 temperature=7.111 | | Etotal =20.487 grad(E)=1.868 E(BOND)=12.470 E(ANGL)=14.440 | | E(DIHE)=0.000 E(IMPR)=6.740 E(VDW )=8.533 E(ELEC)=7.493 | | E(CDIH)=4.425 E(NOE )=10.431 E(PLAN)=2.121 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.16 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.41 A apart NBONDS: found 61986 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.44 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.12 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.39 A apart NBONDS: found 62077 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.48 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.16 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.43 A apart NBONDS: found 62038 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.16 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.33 A apart NBONDS: found 61980 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.15 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.24 A apart NBONDS: found 61921 intra-atom interactions --------------- step= 17750 at 8.87500 ps -------------------------------- | E(kin)+E(total)=1115.013 E(kin)=612.596 temperature=303.567 | | Etotal =502.417 grad(E)=64.552 E(BOND)=213.881 E(ANGL)=377.476 | | E(DIHE)=0.000 E(IMPR)=86.734 E(VDW )=-218.682 E(ELEC)=-141.150 | | E(CDIH)=4.675 E(NOE )=163.944 E(PLAN)=15.540 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.18 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.41 A apart NBONDS: found 61822 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.14 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.30 A apart NBONDS: found 61708 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.42 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.14 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.34 A apart NBONDS: found 61647 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.39 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.15 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.40 A apart NBONDS: found 61680 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.45 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.13 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.40 A apart NBONDS: found 61680 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.19 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.38 A apart NBONDS: found 61628 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.46 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.16 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.45 A apart NBONDS: found 61661 intra-atom interactions --------------- step= 18000 at 9.00000 ps -------------------------------- | E(kin)+E(total)=1112.038 E(kin)=619.791 temperature=307.132 | | Etotal =492.247 grad(E)=68.182 E(BOND)=215.817 E(ANGL)=383.448 | | E(DIHE)=0.000 E(IMPR)=87.890 E(VDW )=-216.755 E(ELEC)=-141.055 | | E(CDIH)=9.362 E(NOE )=137.454 E(PLAN)=16.085 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.34 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.10 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.44 A apart NBONDS: found 61627 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.18 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.39 A apart NBONDS: found 61615 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.17 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.39 A apart NBONDS: found 61586 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.14 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.37 A apart NBONDS: found 61538 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.42 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.16 A apart NBONDS: found 61558 intra-atom interactions --------------- step= 18250 at 9.12500 ps -------------------------------- | E(kin)+E(total)=1109.025 E(kin)=599.383 temperature=297.020 | | Etotal =509.642 grad(E)=64.876 E(BOND)=213.104 E(ANGL)=383.660 | | E(DIHE)=0.000 E(IMPR)=91.773 E(VDW )=-198.404 E(ELEC)=-140.933 | | E(CDIH)=16.573 E(NOE )=128.548 E(PLAN)=15.322 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.19 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.50 A apart NBONDS: found 61554 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.13 A apart NBONDS: found 61541 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.10 A apart NBONDS: found 61422 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.19 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.48 A apart NBONDS: found 61479 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.16 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.46 A apart NBONDS: found 61504 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.16 A apart NBONDS: found 61533 intra-atom interactions --------------- step= 18500 at 9.25000 ps -------------------------------- | E(kin)+E(total)=1088.074 E(kin)=608.383 temperature=301.480 | | Etotal =479.691 grad(E)=65.826 E(BOND)=219.539 E(ANGL)=374.126 | | E(DIHE)=0.000 E(IMPR)=86.915 E(VDW )=-215.411 E(ELEC)=-144.958 | | E(CDIH)=25.358 E(NOE )=119.541 E(PLAN)=14.581 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.17 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.39 A apart NBONDS: found 61538 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.20 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.41 A apart NBONDS: found 61529 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.20 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.37 A apart NBONDS: found 61434 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.21 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.48 A apart NBONDS: found 61448 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.20 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.46 A apart NBONDS: found 61483 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.45 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.18 A apart NBONDS: found 61552 intra-atom interactions --------------- step= 18750 at 9.37500 ps -------------------------------- | E(kin)+E(total)=1110.471 E(kin)=603.420 temperature=299.020 | | Etotal =507.051 grad(E)=66.384 E(BOND)=238.523 E(ANGL)=357.877 | | E(DIHE)=0.000 E(IMPR)=88.521 E(VDW )=-219.174 E(ELEC)=-142.772 | | E(CDIH)=18.089 E(NOE )=150.015 E(PLAN)=15.972 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.20 A apart NBONDS: found 61574 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.23 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.45 A apart NBONDS: found 61506 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.23 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.41 A apart NBONDS: found 61483 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.44 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.17 A apart NBONDS: found 61456 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.20 A apart NBONDS: found 61422 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.23 A apart NBONDS: found 61351 intra-atom interactions --------------- step= 19000 at 9.50000 ps -------------------------------- | E(kin)+E(total)=1112.538 E(kin)=617.822 temperature=306.157 | | Etotal =494.716 grad(E)=67.227 E(BOND)=222.287 E(ANGL)=372.173 | | E(DIHE)=0.000 E(IMPR)=94.831 E(VDW )=-205.542 E(ELEC)=-144.438 | | E(CDIH)=11.646 E(NOE )=127.733 E(PLAN)=16.025 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.24 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.44 A apart NBONDS: found 61336 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.17 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.40 A apart NBONDS: found 61282 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.49 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.12 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.43 A apart NBONDS: found 61273 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.50 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.21 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.43 A apart NBONDS: found 61273 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.21 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.41 A apart NBONDS: found 61219 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.20 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.41 A apart NBONDS: found 61208 intra-atom interactions --------------- step= 19250 at 9.62500 ps -------------------------------- | E(kin)+E(total)=1115.727 E(kin)=611.597 temperature=303.072 | | Etotal =504.130 grad(E)=64.945 E(BOND)=222.095 E(ANGL)=378.639 | | E(DIHE)=0.000 E(IMPR)=92.859 E(VDW )=-199.141 E(ELEC)=-143.192 | | E(CDIH)=13.666 E(NOE )=124.545 E(PLAN)=14.659 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.18 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.49 A apart NBONDS: found 61200 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.17 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.49 A apart NBONDS: found 61168 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.14 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.48 A apart NBONDS: found 61152 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.19 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.46 A apart NBONDS: found 61145 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.17 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.44 A apart NBONDS: found 61059 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.46 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.19 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.44 A apart NBONDS: found 61008 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.40 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.20 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.50 A apart NBONDS: found 60920 intra-atom interactions --------------- step= 19500 at 9.75000 ps -------------------------------- | E(kin)+E(total)=1110.605 E(kin)=623.281 temperature=308.862 | | Etotal =487.324 grad(E)=64.120 E(BOND)=224.830 E(ANGL)=354.930 | | E(DIHE)=0.000 E(IMPR)=80.832 E(VDW )=-206.850 E(ELEC)=-143.787 | | E(CDIH)=25.367 E(NOE )=137.939 E(PLAN)=14.062 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.37 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.19 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.48 A apart NBONDS: found 60828 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.45 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.22 A apart NBONDS: found 60753 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.46 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.25 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.49 A apart NBONDS: found 60697 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.18 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.48 A apart NBONDS: found 60571 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.14 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.48 A apart NBONDS: found 60563 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.14 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.45 A apart NBONDS: found 60585 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.20 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.36 A apart NBONDS: found 60584 intra-atom interactions --------------- step= 19750 at 9.87500 ps -------------------------------- | E(kin)+E(total)=1112.731 E(kin)=606.405 temperature=300.499 | | Etotal =506.326 grad(E)=66.495 E(BOND)=223.460 E(ANGL)=385.695 | | E(DIHE)=0.000 E(IMPR)=81.470 E(VDW )=-206.566 E(ELEC)=-138.059 | | E(CDIH)=14.645 E(NOE )=131.258 E(PLAN)=14.423 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.21 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.41 A apart NBONDS: found 60622 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.16 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.43 A apart NBONDS: found 60694 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.17 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.40 A apart NBONDS: found 60694 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.15 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.40 A apart NBONDS: found 60690 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.17 A apart NBONDS: found 60731 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.18 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.47 A apart NBONDS: found 60715 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.20 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.48 A apart NBONDS: found 60729 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.44 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.14 A apart NBONDS: found 60786 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.39 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.20 A apart NBONDS: found 60781 intra-atom interactions --------------- step= 20000 at 10.00000 ps -------------------------------- | E(kin)+E(total)=1113.473 E(kin)=611.587 temperature=303.067 | | Etotal =501.886 grad(E)=66.783 E(BOND)=229.455 E(ANGL)=375.446 | | E(DIHE)=0.000 E(IMPR)=85.864 E(VDW )=-197.106 E(ELEC)=-150.252 | | E(CDIH)=18.904 E(NOE )=125.820 E(PLAN)=13.755 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=1113.124 E(kin)=605.468 temperature=300.035 | | Etotal =507.655 grad(E)=67.191 E(BOND)=224.941 E(ANGL)=379.230 | | E(DIHE)=0.000 E(IMPR)=92.349 E(VDW )=-209.995 E(ELEC)=-143.146 | | E(CDIH)=16.414 E(NOE )=132.228 E(PLAN)=15.633 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=9.493 E(kin)=12.708 temperature=6.297 | | Etotal =15.402 grad(E)=1.383 E(BOND)=10.499 E(ANGL)=13.337 | | E(DIHE)=0.000 E(IMPR)=6.422 E(VDW )=7.544 E(ELEC)=3.676 | | E(CDIH)=5.010 E(NOE )=11.931 E(PLAN)=1.593 | ------------------------------------------------------------------------------- --------------- averages for last 20000 steps ----------------------------- | E(kin)+E(total)=1113.930 E(kin)=605.192 temperature=299.898 | | Etotal =508.738 grad(E)=65.901 E(BOND)=216.605 E(ANGL)=377.994 | | E(DIHE)=0.000 E(IMPR)=92.015 E(VDW )=-212.160 E(ELEC)=-135.303 | | E(CDIH)=16.284 E(NOE )=137.536 E(PLAN)=15.768 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 20000 steps ----------------------- | E(kin)+E(total)=19.743 E(kin)=14.156 temperature=7.015 | | Etotal =19.927 grad(E)=1.879 E(BOND)=12.640 E(ANGL)=14.314 | | E(DIHE)=0.000 E(IMPR)=6.702 E(VDW )=8.455 E(ELEC)=7.720 | | E(CDIH)=4.503 E(NOE )=10.818 E(PLAN)=2.063 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.42 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.20 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.50 A apart NBONDS: found 60775 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.45 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.16 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.45 A apart NBONDS: found 60794 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.44 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.21 A apart NBONDS: found 60751 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.19 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.42 A apart NBONDS: found 60740 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.43 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.19 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.37 A apart NBONDS: found 60712 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.41 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.16 A apart %atoms "A -9 -URI -HO2'" and "A -10 -CYT -H4' " only 1.50 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.50 A apart NBONDS: found 60728 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.45 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.16 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.46 A apart NBONDS: found 60680 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.06 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.43 A apart NBONDS: found 60727 intra-atom interactions --------------- step= 20250 at 10.12500 ps -------------------------------- | E(kin)+E(total)=1119.693 E(kin)=612.387 temperature=303.463 | | Etotal =507.307 grad(E)=68.211 E(BOND)=227.121 E(ANGL)=378.867 | | E(DIHE)=0.000 E(IMPR)=89.450 E(VDW )=-209.572 E(ELEC)=-144.335 | | E(CDIH)=12.940 E(NOE )=137.712 E(PLAN)=15.124 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.46 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.14 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.44 A apart NBONDS: found 60769 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.20 A apart NBONDS: found 60729 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.47 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.21 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.50 A apart NBONDS: found 60726 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.23 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.37 A apart NBONDS: found 60779 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.19 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.44 A apart NBONDS: found 60855 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.11 A apart %atoms "A -10 -CYT -O5' " and "A -10 -CYT -H6 " only 1.47 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.41 A apart NBONDS: found 60951 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.15 A apart %atoms "A -10 -CYT -O5' " and "A -10 -CYT -H6 " only 1.49 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.37 A apart NBONDS: found 60995 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.16 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.34 A apart NBONDS: found 61018 intra-atom interactions --------------- step= 20500 at 10.25000 ps -------------------------------- | E(kin)+E(total)=1125.424 E(kin)=570.394 temperature=282.654 | | Etotal =555.030 grad(E)=69.265 E(BOND)=256.212 E(ANGL)=390.453 | | E(DIHE)=0.000 E(IMPR)=105.883 E(VDW )=-220.255 E(ELEC)=-142.501 | | E(CDIH)=12.300 E(NOE )=140.948 E(PLAN)=11.990 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.15 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.40 A apart NBONDS: found 61047 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.18 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.32 A apart NBONDS: found 61092 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.12 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.42 A apart NBONDS: found 61094 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.48 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.15 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.42 A apart NBONDS: found 61035 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.17 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.36 A apart NBONDS: found 61054 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.15 A apart NBONDS: found 61105 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.23 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.44 A apart NBONDS: found 61141 intra-atom interactions --------------- step= 20750 at 10.37500 ps -------------------------------- | E(kin)+E(total)=1129.099 E(kin)=608.991 temperature=301.781 | | Etotal =520.108 grad(E)=68.320 E(BOND)=239.353 E(ANGL)=377.508 | | E(DIHE)=0.000 E(IMPR)=91.310 E(VDW )=-224.212 E(ELEC)=-135.318 | | E(CDIH)=21.303 E(NOE )=136.722 E(PLAN)=13.442 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.17 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.39 A apart NBONDS: found 61263 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.13 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.46 A apart NBONDS: found 61370 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.16 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.48 A apart NBONDS: found 61419 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.15 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.33 A apart NBONDS: found 61457 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.49 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.18 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.32 A apart NBONDS: found 61446 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.11 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.44 A apart NBONDS: found 61374 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.18 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.44 A apart NBONDS: found 61351 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.19 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.47 A apart NBONDS: found 61310 intra-atom interactions --------------- step= 21000 at 10.50000 ps -------------------------------- | E(kin)+E(total)=1115.414 E(kin)=601.891 temperature=298.262 | | Etotal =513.522 grad(E)=66.438 E(BOND)=227.305 E(ANGL)=385.621 | | E(DIHE)=0.000 E(IMPR)=99.064 E(VDW )=-216.738 E(ELEC)=-149.327 | | E(CDIH)=15.649 E(NOE )=135.869 E(PLAN)=16.078 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.20 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.46 A apart NBONDS: found 61252 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.50 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.16 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.39 A apart NBONDS: found 61215 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.48 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.14 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.34 A apart NBONDS: found 61105 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.47 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.17 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.48 A apart NBONDS: found 61120 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.48 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.15 A apart NBONDS: found 61084 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.15 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.37 A apart NBONDS: found 61126 intra-atom interactions --------------- step= 21250 at 10.62500 ps -------------------------------- | E(kin)+E(total)=1115.501 E(kin)=615.437 temperature=304.975 | | Etotal =500.064 grad(E)=65.045 E(BOND)=226.015 E(ANGL)=385.662 | | E(DIHE)=0.000 E(IMPR)=79.028 E(VDW )=-223.329 E(ELEC)=-144.871 | | E(CDIH)=17.483 E(NOE )=143.647 E(PLAN)=16.430 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.46 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.11 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.45 A apart NBONDS: found 61119 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.48 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.16 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.45 A apart NBONDS: found 61139 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.43 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.18 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.47 A apart NBONDS: found 61218 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.17 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.39 A apart NBONDS: found 61241 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.45 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.17 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.39 A apart NBONDS: found 61289 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.12 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.44 A apart NBONDS: found 61307 intra-atom interactions --------------- step= 21500 at 10.75000 ps -------------------------------- | E(kin)+E(total)=1108.517 E(kin)=600.257 temperature=297.452 | | Etotal =508.260 grad(E)=67.004 E(BOND)=220.729 E(ANGL)=389.759 | | E(DIHE)=0.000 E(IMPR)=95.805 E(VDW )=-208.198 E(ELEC)=-141.965 | | E(CDIH)=16.048 E(NOE )=120.327 E(PLAN)=15.755 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.10 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.37 A apart NBONDS: found 61333 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.11 A apart NBONDS: found 61359 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.49 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.16 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.40 A apart NBONDS: found 61408 intra-atom interactions %atoms "A -8 -CYT -O2 " and "A -13 -ADE -H62 " only 1.46 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.18 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.34 A apart NBONDS: found 61472 intra-atom interactions %atoms "A -8 -CYT -O2 " and "A -13 -ADE -H62 " only 1.43 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.16 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.42 A apart NBONDS: found 61560 intra-atom interactions %atoms "A -8 -CYT -O2 " and "A -13 -ADE -H62 " only 1.44 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.12 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.36 A apart NBONDS: found 61708 intra-atom interactions %atoms "A -8 -CYT -O2 " and "A -13 -ADE -H62 " only 1.41 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.12 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.37 A apart NBONDS: found 61770 intra-atom interactions %atoms "A -8 -CYT -O2 " and "A -13 -ADE -H62 " only 1.43 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.14 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.45 A apart NBONDS: found 61850 intra-atom interactions --------------- step= 21750 at 10.87500 ps -------------------------------- | E(kin)+E(total)=1110.320 E(kin)=614.038 temperature=304.282 | | Etotal =496.281 grad(E)=66.298 E(BOND)=229.454 E(ANGL)=383.960 | | E(DIHE)=0.000 E(IMPR)=91.700 E(VDW )=-218.396 E(ELEC)=-149.623 | | E(CDIH)=9.418 E(NOE )=132.799 E(PLAN)=16.970 | ------------------------------------------------------------------------------- %atoms "A -8 -CYT -O2 " and "A -13 -ADE -H62 " only 1.47 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.15 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.36 A apart NBONDS: found 61859 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.14 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.39 A apart NBONDS: found 61862 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.17 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.43 A apart NBONDS: found 61886 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.13 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.39 A apart NBONDS: found 61905 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.43 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.17 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.41 A apart NBONDS: found 61864 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.18 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.42 A apart NBONDS: found 61763 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.13 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.43 A apart NBONDS: found 61728 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.16 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.40 A apart NBONDS: found 61672 intra-atom interactions --------------- step= 22000 at 11.00000 ps -------------------------------- | E(kin)+E(total)=1111.649 E(kin)=606.957 temperature=300.773 | | Etotal =504.692 grad(E)=65.395 E(BOND)=234.495 E(ANGL)=375.958 | | E(DIHE)=0.000 E(IMPR)=95.022 E(VDW )=-211.068 E(ELEC)=-145.878 | | E(CDIH)=13.701 E(NOE )=126.378 E(PLAN)=16.084 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.17 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.38 A apart NBONDS: found 61621 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.37 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.12 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.39 A apart NBONDS: found 61617 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.17 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.43 A apart NBONDS: found 61563 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.14 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.41 A apart NBONDS: found 61518 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.18 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.49 A apart NBONDS: found 61499 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.18 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.28 A apart NBONDS: found 61412 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.10 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.41 A apart NBONDS: found 61475 intra-atom interactions --------------- step= 22250 at 11.12500 ps -------------------------------- | E(kin)+E(total)=1102.369 E(kin)=601.267 temperature=297.953 | | Etotal =501.103 grad(E)=67.313 E(BOND)=223.049 E(ANGL)=380.048 | | E(DIHE)=0.000 E(IMPR)=89.906 E(VDW )=-223.311 E(ELEC)=-139.549 | | E(CDIH)=11.767 E(NOE )=145.005 E(PLAN)=14.188 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.13 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.42 A apart NBONDS: found 61550 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.17 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.45 A apart NBONDS: found 61635 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.13 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.40 A apart NBONDS: found 61685 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.18 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.47 A apart NBONDS: found 61741 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.13 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.47 A apart NBONDS: found 61782 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.16 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.42 A apart NBONDS: found 61773 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.16 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.44 A apart NBONDS: found 61732 intra-atom interactions --------------- step= 22500 at 11.25000 ps -------------------------------- | E(kin)+E(total)=1131.028 E(kin)=613.154 temperature=303.843 | | Etotal =517.874 grad(E)=65.474 E(BOND)=224.259 E(ANGL)=368.340 | | E(DIHE)=0.000 E(IMPR)=104.824 E(VDW )=-205.691 E(ELEC)=-143.707 | | E(CDIH)=19.551 E(NOE )=132.684 E(PLAN)=17.615 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=1112.637 E(kin)=605.422 temperature=300.012 | | Etotal =507.215 grad(E)=66.510 E(BOND)=228.570 E(ANGL)=377.401 | | E(DIHE)=0.000 E(IMPR)=90.049 E(VDW )=-211.727 E(ELEC)=-144.025 | | E(CDIH)=14.933 E(NOE )=136.224 E(PLAN)=15.788 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=10.579 E(kin)=12.674 temperature=6.281 | | Etotal =16.119 grad(E)=1.395 E(BOND)=10.595 E(ANGL)=12.845 | | E(DIHE)=0.000 E(IMPR)=6.210 E(VDW )=8.295 E(ELEC)=5.625 | | E(CDIH)=4.364 E(NOE )=10.658 E(PLAN)=2.105 | ------------------------------------------------------------------------------- --------------- averages for last 22500 steps ----------------------------- | E(kin)+E(total)=1113.786 E(kin)=605.217 temperature=299.911 | | Etotal =508.569 grad(E)=65.968 E(BOND)=217.934 E(ANGL)=377.928 | | E(DIHE)=0.000 E(IMPR)=91.797 E(VDW )=-212.112 E(ELEC)=-136.272 | | E(CDIH)=16.134 E(NOE )=137.390 E(PLAN)=15.770 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 22500 steps ----------------------- | E(kin)+E(total)=18.949 E(kin)=13.999 temperature=6.937 | | Etotal =19.546 grad(E)=1.842 E(BOND)=12.986 E(ANGL)=14.160 | | E(DIHE)=0.000 E(IMPR)=6.678 E(VDW )=8.439 E(ELEC)=8.001 | | E(CDIH)=4.507 E(NOE )=10.808 E(PLAN)=2.068 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.12 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.46 A apart NBONDS: found 61719 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.17 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.37 A apart NBONDS: found 61661 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.15 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.31 A apart NBONDS: found 61618 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.48 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.18 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.42 A apart NBONDS: found 61652 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.17 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.41 A apart NBONDS: found 61598 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.47 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.20 A apart NBONDS: found 61684 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.19 A apart NBONDS: found 61772 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.20 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.44 A apart NBONDS: found 61816 intra-atom interactions --------------- step= 22750 at 11.37500 ps -------------------------------- | E(kin)+E(total)=1122.409 E(kin)=626.237 temperature=310.327 | | Etotal =496.171 grad(E)=67.447 E(BOND)=223.462 E(ANGL)=362.962 | | E(DIHE)=0.000 E(IMPR)=91.650 E(VDW )=-216.276 E(ELEC)=-132.479 | | E(CDIH)=24.847 E(NOE )=128.614 E(PLAN)=13.391 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.20 A apart NBONDS: found 61867 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.46 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.23 A apart NBONDS: found 61924 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.14 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.38 A apart NBONDS: found 61956 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.42 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.19 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.47 A apart NBONDS: found 62029 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.20 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.36 A apart NBONDS: found 62129 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.48 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.19 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.47 A apart NBONDS: found 62165 intra-atom interactions --------------- step= 23000 at 11.50000 ps -------------------------------- | E(kin)+E(total)=1116.404 E(kin)=595.366 temperature=295.029 | | Etotal =521.037 grad(E)=68.354 E(BOND)=227.769 E(ANGL)=383.989 | | E(DIHE)=0.000 E(IMPR)=91.189 E(VDW )=-193.535 E(ELEC)=-138.249 | | E(CDIH)=15.237 E(NOE )=120.129 E(PLAN)=14.508 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.41 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.13 A apart NBONDS: found 62173 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.18 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.49 A apart NBONDS: found 62083 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.48 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.19 A apart NBONDS: found 61978 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.21 A apart NBONDS: found 61897 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.13 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.34 A apart NBONDS: found 61866 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.15 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.43 A apart NBONDS: found 61807 intra-atom interactions --------------- step= 23250 at 11.62500 ps -------------------------------- | E(kin)+E(total)=1116.764 E(kin)=602.136 temperature=298.383 | | Etotal =514.628 grad(E)=65.091 E(BOND)=227.079 E(ANGL)=382.018 | | E(DIHE)=0.000 E(IMPR)=89.117 E(VDW )=-201.918 E(ELEC)=-139.501 | | E(CDIH)=13.607 E(NOE )=128.790 E(PLAN)=15.435 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.18 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.41 A apart NBONDS: found 61842 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.16 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.34 A apart NBONDS: found 61765 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.18 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.35 A apart NBONDS: found 61740 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.17 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.37 A apart NBONDS: found 61711 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.22 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.36 A apart NBONDS: found 61676 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.15 A apart NBONDS: found 61514 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.49 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.18 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.42 A apart NBONDS: found 61421 intra-atom interactions --------------- step= 23500 at 11.75000 ps -------------------------------- | E(kin)+E(total)=1106.810 E(kin)=607.792 temperature=301.187 | | Etotal =499.018 grad(E)=66.118 E(BOND)=227.226 E(ANGL)=378.835 | | E(DIHE)=0.000 E(IMPR)=84.645 E(VDW )=-215.629 E(ELEC)=-145.703 | | E(CDIH)=18.053 E(NOE )=133.245 E(PLAN)=18.347 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.46 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.25 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.50 A apart NBONDS: found 61334 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.39 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.23 A apart NBONDS: found 61252 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.45 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.13 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.43 A apart NBONDS: found 61137 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.39 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.18 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.38 A apart NBONDS: found 61063 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.36 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.15 A apart NBONDS: found 61026 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.45 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.19 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.49 A apart NBONDS: found 61039 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.19 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.44 A apart NBONDS: found 60999 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.49 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.16 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.45 A apart NBONDS: found 60957 intra-atom interactions --------------- step= 23750 at 11.87500 ps -------------------------------- | E(kin)+E(total)=1117.457 E(kin)=603.308 temperature=298.964 | | Etotal =514.149 grad(E)=65.902 E(BOND)=223.535 E(ANGL)=381.313 | | E(DIHE)=0.000 E(IMPR)=87.330 E(VDW )=-203.939 E(ELEC)=-134.741 | | E(CDIH)=9.307 E(NOE )=130.187 E(PLAN)=21.157 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.44 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.18 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.46 A apart NBONDS: found 60915 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.41 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.14 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.40 A apart NBONDS: found 60907 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.31 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.15 A apart NBONDS: found 60952 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.42 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.15 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.46 A apart NBONDS: found 61002 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.48 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.15 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.36 A apart NBONDS: found 61032 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.15 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.39 A apart NBONDS: found 61084 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.16 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.35 A apart NBONDS: found 61130 intra-atom interactions --------------- step= 24000 at 12.00000 ps -------------------------------- | E(kin)+E(total)=1090.645 E(kin)=604.013 temperature=299.314 | | Etotal =486.632 grad(E)=67.424 E(BOND)=212.454 E(ANGL)=386.470 | | E(DIHE)=0.000 E(IMPR)=89.711 E(VDW )=-208.173 E(ELEC)=-147.728 | | E(CDIH)=11.947 E(NOE )=124.417 E(PLAN)=17.534 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.47 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.14 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.34 A apart NBONDS: found 61180 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.14 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.47 A apart NBONDS: found 61198 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.17 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.36 A apart NBONDS: found 61240 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.16 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.44 A apart NBONDS: found 61223 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.17 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.44 A apart NBONDS: found 61231 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.12 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.45 A apart NBONDS: found 61220 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.23 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.38 A apart NBONDS: found 61280 intra-atom interactions --------------- step= 24250 at 12.12500 ps -------------------------------- | E(kin)+E(total)=1091.733 E(kin)=594.327 temperature=294.514 | | Etotal =497.406 grad(E)=65.004 E(BOND)=229.185 E(ANGL)=389.046 | | E(DIHE)=0.000 E(IMPR)=87.115 E(VDW )=-224.890 E(ELEC)=-146.693 | | E(CDIH)=17.577 E(NOE )=131.967 E(PLAN)=14.100 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.16 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.44 A apart NBONDS: found 61294 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.20 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.35 A apart NBONDS: found 61266 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.11 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.50 A apart NBONDS: found 61258 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.18 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.35 A apart NBONDS: found 61313 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.12 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.25 A apart NBONDS: found 61301 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.19 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.47 A apart NBONDS: found 61294 intra-atom interactions --------------- step= 24500 at 12.25000 ps -------------------------------- | E(kin)+E(total)=1129.491 E(kin)=625.271 temperature=309.848 | | Etotal =504.220 grad(E)=64.276 E(BOND)=223.647 E(ANGL)=365.773 | | E(DIHE)=0.000 E(IMPR)=87.291 E(VDW )=-214.875 E(ELEC)=-132.800 | | E(CDIH)=14.178 E(NOE )=147.212 E(PLAN)=13.795 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.19 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.41 A apart NBONDS: found 61256 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.17 A apart NBONDS: found 61311 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.12 A apart NBONDS: found 61250 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.18 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.49 A apart NBONDS: found 61261 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.11 A apart NBONDS: found 61177 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.40 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.22 A apart NBONDS: found 61161 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.15 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.45 A apart NBONDS: found 61176 intra-atom interactions --------------- step= 24750 at 12.37500 ps -------------------------------- | E(kin)+E(total)=1104.160 E(kin)=635.439 temperature=314.887 | | Etotal =468.721 grad(E)=63.776 E(BOND)=207.778 E(ANGL)=379.687 | | E(DIHE)=0.000 E(IMPR)=87.524 E(VDW )=-223.466 E(ELEC)=-142.533 | | E(CDIH)=13.583 E(NOE )=128.395 E(PLAN)=17.753 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.22 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.39 A apart NBONDS: found 61156 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.49 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.16 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.45 A apart NBONDS: found 61113 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.17 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.45 A apart NBONDS: found 61090 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.10 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.37 A apart NBONDS: found 61073 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.18 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.45 A apart NBONDS: found 61084 intra-atom interactions %atoms "A -1 -GUA -H5T " and "A -1 -GUA -H5''" only 1.49 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.18 A apart NBONDS: found 61022 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.14 A apart NBONDS: found 60958 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.21 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.49 A apart NBONDS: found 60923 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.46 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.18 A apart NBONDS: found 60860 intra-atom interactions --------------- step= 25000 at 12.50000 ps -------------------------------- | E(kin)+E(total)=1115.632 E(kin)=608.850 temperature=301.711 | | Etotal =506.782 grad(E)=63.622 E(BOND)=208.145 E(ANGL)=397.119 | | E(DIHE)=0.000 E(IMPR)=88.732 E(VDW )=-210.919 E(ELEC)=-144.195 | | E(CDIH)=13.282 E(NOE )=139.539 E(PLAN)=15.080 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=1111.646 E(kin)=605.521 temperature=300.061 | | Etotal =506.125 grad(E)=65.923 E(BOND)=224.267 E(ANGL)=380.830 | | E(DIHE)=0.000 E(IMPR)=91.038 E(VDW )=-212.653 E(ELEC)=-140.442 | | E(CDIH)=15.706 E(NOE )=131.974 E(PLAN)=15.404 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=10.196 E(kin)=12.648 temperature=6.267 | | Etotal =15.711 grad(E)=1.400 E(BOND)=9.998 E(ANGL)=12.415 | | E(DIHE)=0.000 E(IMPR)=6.433 E(VDW )=7.145 E(ELEC)=5.374 | | E(CDIH)=3.914 E(NOE )=8.918 E(PLAN)=2.558 | ------------------------------------------------------------------------------- --------------- averages for last 25000 steps ----------------------------- | E(kin)+E(total)=1113.572 E(kin)=605.248 temperature=299.926 | | Etotal =508.325 grad(E)=65.964 E(BOND)=218.568 E(ANGL)=378.218 | | E(DIHE)=0.000 E(IMPR)=91.721 E(VDW )=-212.166 E(ELEC)=-136.689 | | E(CDIH)=16.091 E(NOE )=136.849 E(PLAN)=15.733 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 25000 steps ----------------------- | E(kin)+E(total)=18.275 E(kin)=13.870 temperature=6.873 | | Etotal =19.211 grad(E)=1.802 E(BOND)=12.860 E(ANGL)=14.022 | | E(DIHE)=0.000 E(IMPR)=6.658 E(VDW )=8.320 E(ELEC)=7.878 | | E(CDIH)=4.453 E(NOE )=10.757 E(PLAN)=2.125 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.48 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.20 A apart NBONDS: found 60828 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.43 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.20 A apart NBONDS: found 60827 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.49 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.18 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.47 A apart NBONDS: found 60819 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.17 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.38 A apart NBONDS: found 60769 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.18 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.42 A apart NBONDS: found 60801 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.18 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.42 A apart NBONDS: found 60823 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.19 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.48 A apart NBONDS: found 60833 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.18 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.44 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H3' " only 1.48 A apart NBONDS: found 60848 intra-atom interactions --------------- step= 25250 at 12.62500 ps -------------------------------- | E(kin)+E(total)=1104.396 E(kin)=620.997 temperature=307.730 | | Etotal =483.399 grad(E)=64.134 E(BOND)=204.676 E(ANGL)=372.320 | | E(DIHE)=0.000 E(IMPR)=86.196 E(VDW )=-203.057 E(ELEC)=-136.933 | | E(CDIH)=17.032 E(NOE )=127.757 E(PLAN)=15.409 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.15 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.36 A apart NBONDS: found 60894 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.24 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.38 A apart NBONDS: found 60946 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.23 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.44 A apart NBONDS: found 60939 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.18 A apart NBONDS: found 60986 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.47 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.23 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.44 A apart NBONDS: found 61021 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.17 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.45 A apart NBONDS: found 61059 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.47 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.16 A apart NBONDS: found 61131 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.15 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.42 A apart NBONDS: found 61191 intra-atom interactions --------------- step= 25500 at 12.75000 ps -------------------------------- | E(kin)+E(total)=1132.586 E(kin)=603.507 temperature=299.063 | | Etotal =529.079 grad(E)=67.694 E(BOND)=230.187 E(ANGL)=387.372 | | E(DIHE)=0.000 E(IMPR)=96.390 E(VDW )=-211.731 E(ELEC)=-140.587 | | E(CDIH)=23.263 E(NOE )=127.732 E(PLAN)=16.453 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.45 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.16 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.41 A apart NBONDS: found 61200 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.47 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.22 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.49 A apart NBONDS: found 61221 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.16 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.44 A apart NBONDS: found 61218 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.17 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.42 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H3' " only 1.49 A apart NBONDS: found 61248 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.18 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.41 A apart NBONDS: found 61175 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.13 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.41 A apart NBONDS: found 61217 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.23 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.42 A apart NBONDS: found 61195 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.21 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.39 A apart NBONDS: found 61107 intra-atom interactions --------------- step= 25750 at 12.87500 ps -------------------------------- | E(kin)+E(total)=1104.900 E(kin)=604.937 temperature=299.772 | | Etotal =499.963 grad(E)=65.296 E(BOND)=200.904 E(ANGL)=401.752 | | E(DIHE)=0.000 E(IMPR)=90.833 E(VDW )=-218.608 E(ELEC)=-141.884 | | E(CDIH)=16.047 E(NOE )=135.782 E(PLAN)=15.137 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.22 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.36 A apart NBONDS: found 61090 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.13 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.43 A apart NBONDS: found 61053 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.15 A apart NBONDS: found 61015 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.17 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.42 A apart NBONDS: found 60940 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.49 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.17 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.44 A apart NBONDS: found 60882 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.11 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.47 A apart NBONDS: found 60845 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.16 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.41 A apart NBONDS: found 60850 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.17 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.33 A apart NBONDS: found 60729 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.20 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.40 A apart NBONDS: found 60720 intra-atom interactions --------------- step= 26000 at 13.00000 ps -------------------------------- | E(kin)+E(total)=1113.089 E(kin)=597.326 temperature=296.000 | | Etotal =515.763 grad(E)=66.590 E(BOND)=223.631 E(ANGL)=385.952 | | E(DIHE)=0.000 E(IMPR)=92.303 E(VDW )=-213.790 E(ELEC)=-140.719 | | E(CDIH)=11.152 E(NOE )=141.193 E(PLAN)=16.043 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.19 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.41 A apart NBONDS: found 60691 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.18 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.37 A apart NBONDS: found 60686 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.20 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.38 A apart NBONDS: found 60736 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.43 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.18 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.38 A apart NBONDS: found 60799 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.38 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.20 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.46 A apart NBONDS: found 60933 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.43 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.17 A apart NBONDS: found 60991 intra-atom interactions --------------- step= 26250 at 13.12500 ps -------------------------------- | E(kin)+E(total)=1119.808 E(kin)=601.242 temperature=297.940 | | Etotal =518.567 grad(E)=68.864 E(BOND)=237.953 E(ANGL)=387.329 | | E(DIHE)=0.000 E(IMPR)=101.726 E(VDW )=-215.691 E(ELEC)=-147.100 | | E(CDIH)=13.802 E(NOE )=127.536 E(PLAN)=13.011 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.37 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.17 A apart NBONDS: found 61027 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.41 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.15 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.41 A apart NBONDS: found 61042 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.14 A apart NBONDS: found 61122 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.47 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.19 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.36 A apart NBONDS: found 61116 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.38 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.19 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.33 A apart NBONDS: found 61091 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.41 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.19 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.34 A apart NBONDS: found 61071 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.12 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.38 A apart NBONDS: found 61068 intra-atom interactions --------------- step= 26500 at 13.25000 ps -------------------------------- | E(kin)+E(total)=1114.760 E(kin)=589.003 temperature=291.876 | | Etotal =525.757 grad(E)=68.796 E(BOND)=237.426 E(ANGL)=391.956 | | E(DIHE)=0.000 E(IMPR)=88.874 E(VDW )=-213.239 E(ELEC)=-140.928 | | E(CDIH)=6.935 E(NOE )=138.070 E(PLAN)=16.664 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.15 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.30 A apart NBONDS: found 61086 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.50 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.17 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.41 A apart NBONDS: found 61208 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.46 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.18 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.47 A apart NBONDS: found 61233 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.11 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.41 A apart NBONDS: found 61240 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.11 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.40 A apart NBONDS: found 61340 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.15 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.39 A apart NBONDS: found 61370 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.20 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.41 A apart NBONDS: found 61376 intra-atom interactions --------------- step= 26750 at 13.37500 ps -------------------------------- | E(kin)+E(total)=1117.844 E(kin)=607.787 temperature=301.184 | | Etotal =510.057 grad(E)=65.899 E(BOND)=242.125 E(ANGL)=379.722 | | E(DIHE)=0.000 E(IMPR)=88.545 E(VDW )=-219.161 E(ELEC)=-141.582 | | E(CDIH)=13.997 E(NOE )=131.759 E(PLAN)=14.652 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.14 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.42 A apart NBONDS: found 61449 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.45 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.11 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.46 A apart NBONDS: found 61513 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.16 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.38 A apart NBONDS: found 61562 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.21 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.43 A apart NBONDS: found 61661 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.43 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.13 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.45 A apart NBONDS: found 61781 intra-atom interactions --------------- step= 27000 at 13.50000 ps -------------------------------- | E(kin)+E(total)=1114.767 E(kin)=595.763 temperature=295.226 | | Etotal =519.004 grad(E)=66.021 E(BOND)=242.764 E(ANGL)=373.279 | | E(DIHE)=0.000 E(IMPR)=81.874 E(VDW )=-195.295 E(ELEC)=-139.775 | | E(CDIH)=17.407 E(NOE )=122.912 E(PLAN)=15.838 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.14 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.39 A apart NBONDS: found 61742 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.17 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.48 A apart NBONDS: found 61721 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.16 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.44 A apart NBONDS: found 61684 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.18 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.43 A apart NBONDS: found 61669 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.47 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.13 A apart NBONDS: found 61681 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.16 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.43 A apart NBONDS: found 61625 intra-atom interactions --------------- step= 27250 at 13.62500 ps -------------------------------- | E(kin)+E(total)=1121.758 E(kin)=619.569 temperature=307.023 | | Etotal =502.189 grad(E)=65.884 E(BOND)=231.471 E(ANGL)=371.659 | | E(DIHE)=0.000 E(IMPR)=90.507 E(VDW )=-226.783 E(ELEC)=-132.011 | | E(CDIH)=17.354 E(NOE )=136.674 E(PLAN)=13.319 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.18 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.37 A apart NBONDS: found 61616 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.18 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.44 A apart NBONDS: found 61612 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.15 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.47 A apart NBONDS: found 61650 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.15 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.49 A apart NBONDS: found 61694 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.13 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.38 A apart NBONDS: found 61762 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.45 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.19 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.42 A apart NBONDS: found 61875 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.14 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.43 A apart NBONDS: found 61906 intra-atom interactions --------------- step= 27500 at 13.75000 ps -------------------------------- | E(kin)+E(total)=1130.779 E(kin)=625.541 temperature=309.982 | | Etotal =505.238 grad(E)=66.137 E(BOND)=217.424 E(ANGL)=383.883 | | E(DIHE)=0.000 E(IMPR)=89.349 E(VDW )=-215.072 E(ELEC)=-135.725 | | E(CDIH)=15.351 E(NOE )=135.262 E(PLAN)=14.766 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=1115.592 E(kin)=605.424 temperature=300.013 | | Etotal =510.168 grad(E)=66.585 E(BOND)=225.142 E(ANGL)=382.880 | | E(DIHE)=0.000 E(IMPR)=90.998 E(VDW )=-213.079 E(ELEC)=-140.414 | | E(CDIH)=15.443 E(NOE )=133.785 E(PLAN)=15.414 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=9.142 E(kin)=12.198 temperature=6.045 | | Etotal =14.838 grad(E)=1.315 E(BOND)=10.503 E(ANGL)=12.967 | | E(DIHE)=0.000 E(IMPR)=6.574 E(VDW )=7.189 E(ELEC)=4.198 | | E(CDIH)=3.822 E(NOE )=8.661 E(PLAN)=2.245 | ------------------------------------------------------------------------------- --------------- averages for last 27500 steps ----------------------------- | E(kin)+E(total)=1113.756 E(kin)=605.264 temperature=299.934 | | Etotal =508.492 grad(E)=66.020 E(BOND)=219.165 E(ANGL)=378.642 | | E(DIHE)=0.000 E(IMPR)=91.655 E(VDW )=-212.249 E(ELEC)=-137.028 | | E(CDIH)=16.032 E(NOE )=136.570 E(PLAN)=15.704 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 27500 steps ----------------------- | E(kin)+E(total)=17.651 E(kin)=13.727 temperature=6.802 | | Etotal =18.863 grad(E)=1.773 E(BOND)=12.804 E(ANGL)=13.994 | | E(DIHE)=0.000 E(IMPR)=6.654 E(VDW )=8.228 E(ELEC)=7.692 | | E(CDIH)=4.404 E(NOE )=10.621 E(PLAN)=2.138 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.16 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.42 A apart NBONDS: found 61903 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.17 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.44 A apart NBONDS: found 61831 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.47 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.19 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.46 A apart NBONDS: found 61846 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.39 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.15 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.39 A apart NBONDS: found 61861 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.18 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.33 A apart NBONDS: found 61899 intra-atom interactions --------------- step= 27750 at 13.87500 ps -------------------------------- | E(kin)+E(total)=1120.119 E(kin)=603.023 temperature=298.823 | | Etotal =517.096 grad(E)=67.718 E(BOND)=226.188 E(ANGL)=371.865 | | E(DIHE)=0.000 E(IMPR)=89.213 E(VDW )=-205.517 E(ELEC)=-131.634 | | E(CDIH)=7.807 E(NOE )=146.757 E(PLAN)=12.418 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.49 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.18 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.40 A apart NBONDS: found 61829 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.39 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.16 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.47 A apart NBONDS: found 61813 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.34 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.13 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.45 A apart NBONDS: found 61779 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.30 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.16 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.42 A apart NBONDS: found 61821 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.38 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.16 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.45 A apart NBONDS: found 61860 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.36 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.18 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.50 A apart NBONDS: found 61873 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.39 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.18 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.49 A apart NBONDS: found 61969 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.39 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.13 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.48 A apart NBONDS: found 61959 intra-atom interactions --------------- step= 28000 at 14.00000 ps -------------------------------- | E(kin)+E(total)=1105.734 E(kin)=611.246 temperature=302.898 | | Etotal =494.488 grad(E)=66.039 E(BOND)=208.885 E(ANGL)=385.422 | | E(DIHE)=0.000 E(IMPR)=95.820 E(VDW )=-222.528 E(ELEC)=-142.476 | | E(CDIH)=24.998 E(NOE )=131.701 E(PLAN)=12.666 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.35 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.13 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.49 A apart NBONDS: found 61982 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.42 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.12 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.36 A apart NBONDS: found 61915 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.44 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.20 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.35 A apart NBONDS: found 61885 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.16 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.46 A apart NBONDS: found 61823 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.18 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.27 A apart NBONDS: found 61811 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.36 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.10 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.38 A apart NBONDS: found 61789 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.41 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.16 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.38 A apart NBONDS: found 61732 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.45 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.18 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.41 A apart NBONDS: found 61656 intra-atom interactions --------------- step= 28250 at 14.12500 ps -------------------------------- | E(kin)+E(total)=1113.988 E(kin)=621.387 temperature=307.923 | | Etotal =492.602 grad(E)=64.964 E(BOND)=227.181 E(ANGL)=355.373 | | E(DIHE)=0.000 E(IMPR)=80.744 E(VDW )=-205.882 E(ELEC)=-141.138 | | E(CDIH)=20.706 E(NOE )=142.214 E(PLAN)=13.404 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.42 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.19 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.40 A apart NBONDS: found 61611 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.20 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.47 A apart NBONDS: found 61586 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.20 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.46 A apart NBONDS: found 61558 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.46 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.18 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.47 A apart NBONDS: found 61527 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.40 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.14 A apart NBONDS: found 61531 intra-atom interactions %atoms "A -8 -CYT -HO2'" and "A -9 -URI -H5' " only 1.49 A apart %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.45 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.13 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.45 A apart NBONDS: found 61503 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.14 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.41 A apart NBONDS: found 61517 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.15 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.31 A apart NBONDS: found 61544 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.16 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.36 A apart NBONDS: found 61551 intra-atom interactions --------------- step= 28500 at 14.25000 ps -------------------------------- | E(kin)+E(total)=1115.639 E(kin)=620.378 temperature=307.423 | | Etotal =495.262 grad(E)=65.079 E(BOND)=221.087 E(ANGL)=392.788 | | E(DIHE)=0.000 E(IMPR)=80.075 E(VDW )=-225.198 E(ELEC)=-138.256 | | E(CDIH)=7.777 E(NOE )=141.213 E(PLAN)=15.776 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.19 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.40 A apart NBONDS: found 61561 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.16 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.38 A apart NBONDS: found 61572 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.44 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.11 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.40 A apart NBONDS: found 61622 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.40 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.14 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.37 A apart NBONDS: found 61687 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.42 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.20 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.43 A apart NBONDS: found 61686 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.41 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.21 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.48 A apart NBONDS: found 61704 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.42 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.21 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.37 A apart NBONDS: found 61713 intra-atom interactions %atoms "A -8 -CYT -HO2'" and "A -9 -URI -H5' " only 1.49 A apart %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.36 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.15 A apart NBONDS: found 61696 intra-atom interactions --------------- step= 28750 at 14.37500 ps -------------------------------- | E(kin)+E(total)=1121.540 E(kin)=598.551 temperature=296.607 | | Etotal =522.990 grad(E)=67.572 E(BOND)=231.086 E(ANGL)=394.540 | | E(DIHE)=0.000 E(IMPR)=92.781 E(VDW )=-216.686 E(ELEC)=-144.605 | | E(CDIH)=9.828 E(NOE )=142.334 E(PLAN)=13.712 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.30 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.14 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.47 A apart NBONDS: found 61695 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.40 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.13 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.36 A apart NBONDS: found 61667 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.34 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.17 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.42 A apart NBONDS: found 61690 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.36 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.13 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.47 A apart NBONDS: found 61658 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.40 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.14 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.49 A apart NBONDS: found 61633 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.37 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.13 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.44 A apart NBONDS: found 61664 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.46 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.12 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.40 A apart NBONDS: found 61671 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.40 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.15 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.39 A apart NBONDS: found 61625 intra-atom interactions --------------- step= 29000 at 14.50000 ps -------------------------------- | E(kin)+E(total)=1113.521 E(kin)=610.423 temperature=302.490 | | Etotal =503.097 grad(E)=66.166 E(BOND)=240.002 E(ANGL)=369.802 | | E(DIHE)=0.000 E(IMPR)=83.993 E(VDW )=-218.475 E(ELEC)=-136.343 | | E(CDIH)=15.293 E(NOE )=135.068 E(PLAN)=13.758 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.42 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.12 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.45 A apart NBONDS: found 61703 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.14 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.41 A apart NBONDS: found 61792 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.14 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.38 A apart NBONDS: found 61772 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.49 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.11 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.46 A apart NBONDS: found 61790 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.15 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.42 A apart NBONDS: found 61782 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.48 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.15 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.42 A apart NBONDS: found 61752 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.15 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.41 A apart NBONDS: found 61741 intra-atom interactions --------------- step= 29250 at 14.62500 ps -------------------------------- | E(kin)+E(total)=1103.751 E(kin)=597.514 temperature=296.093 | | Etotal =506.237 grad(E)=67.909 E(BOND)=238.091 E(ANGL)=354.059 | | E(DIHE)=0.000 E(IMPR)=84.522 E(VDW )=-213.294 E(ELEC)=-138.086 | | E(CDIH)=21.970 E(NOE )=146.078 E(PLAN)=12.898 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.13 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.35 A apart NBONDS: found 61631 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.13 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.39 A apart NBONDS: found 61621 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.19 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.46 A apart NBONDS: found 61635 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.45 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.11 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.41 A apart NBONDS: found 61553 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.18 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.40 A apart NBONDS: found 61555 intra-atom interactions --------------- step= 29500 at 14.75000 ps -------------------------------- | E(kin)+E(total)=1131.722 E(kin)=592.813 temperature=293.763 | | Etotal =538.909 grad(E)=66.474 E(BOND)=240.389 E(ANGL)=379.003 | | E(DIHE)=0.000 E(IMPR)=90.328 E(VDW )=-209.541 E(ELEC)=-135.352 | | E(CDIH)=15.168 E(NOE )=141.240 E(PLAN)=17.674 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.20 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.43 A apart NBONDS: found 61527 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.45 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.15 A apart NBONDS: found 61531 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.13 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.45 A apart NBONDS: found 61601 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.46 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.14 A apart NBONDS: found 61536 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.42 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.15 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.43 A apart NBONDS: found 61586 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.16 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.47 A apart NBONDS: found 61605 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.18 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.45 A apart NBONDS: found 61686 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.18 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.33 A apart NBONDS: found 61705 intra-atom interactions --------------- step= 29750 at 14.87500 ps -------------------------------- | E(kin)+E(total)=1108.012 E(kin)=619.439 temperature=306.958 | | Etotal =488.573 grad(E)=65.056 E(BOND)=212.035 E(ANGL)=373.974 | | E(DIHE)=0.000 E(IMPR)=93.660 E(VDW )=-204.954 E(ELEC)=-141.190 | | E(CDIH)=9.252 E(NOE )=131.525 E(PLAN)=14.271 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.18 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.46 A apart NBONDS: found 61711 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.12 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.43 A apart NBONDS: found 61741 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.13 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.37 A apart NBONDS: found 61702 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.19 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.45 A apart NBONDS: found 61623 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.22 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.41 A apart NBONDS: found 61609 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.19 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.42 A apart NBONDS: found 61645 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.19 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.43 A apart NBONDS: found 61566 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.16 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.41 A apart NBONDS: found 61438 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.14 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.40 A apart NBONDS: found 61389 intra-atom interactions --------------- step= 30000 at 15.00000 ps -------------------------------- | E(kin)+E(total)=1107.800 E(kin)=590.044 temperature=292.392 | | Etotal =517.756 grad(E)=66.977 E(BOND)=213.900 E(ANGL)=403.680 | | E(DIHE)=0.000 E(IMPR)=97.748 E(VDW )=-214.023 E(ELEC)=-143.817 | | E(CDIH)=13.494 E(NOE )=135.635 E(PLAN)=11.138 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=1113.781 E(kin)=605.560 temperature=300.081 | | Etotal =508.220 grad(E)=66.745 E(BOND)=226.331 E(ANGL)=378.814 | | E(DIHE)=0.000 E(IMPR)=90.553 E(VDW )=-213.559 E(ELEC)=-139.514 | | E(CDIH)=14.583 E(NOE )=135.670 E(PLAN)=15.342 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=8.026 E(kin)=12.319 temperature=6.104 | | Etotal =14.250 grad(E)=1.302 E(BOND)=10.686 E(ANGL)=12.565 | | E(DIHE)=0.000 E(IMPR)=6.058 E(VDW )=7.961 E(ELEC)=4.434 | | E(CDIH)=4.675 E(NOE )=9.248 E(PLAN)=2.113 | ------------------------------------------------------------------------------- --------------- averages for last 30000 steps ----------------------------- | E(kin)+E(total)=1113.758 E(kin)=605.288 temperature=299.946 | | Etotal =508.470 grad(E)=66.081 E(BOND)=219.762 E(ANGL)=378.656 | | E(DIHE)=0.000 E(IMPR)=91.563 E(VDW )=-212.358 E(ELEC)=-137.235 | | E(CDIH)=15.911 E(NOE )=136.495 E(PLAN)=15.674 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 30000 steps ----------------------- | E(kin)+E(total)=17.057 E(kin)=13.615 temperature=6.747 | | Etotal =18.523 grad(E)=1.750 E(BOND)=12.795 E(ANGL)=13.881 | | E(DIHE)=0.000 E(IMPR)=6.613 E(VDW )=8.214 E(ELEC)=7.507 | | E(CDIH)=4.445 E(NOE )=10.516 E(PLAN)=2.138 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.12 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.49 A apart NBONDS: found 61319 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.48 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.18 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.45 A apart NBONDS: found 61226 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.22 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.44 A apart NBONDS: found 61237 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.20 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.49 A apart NBONDS: found 61214 intra-atom interactions %atoms "A -1 -GUA -H5T " and "A -1 -GUA -H5''" only 1.49 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.18 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.42 A apart NBONDS: found 61124 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.15 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.44 A apart NBONDS: found 61122 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.37 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.23 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.43 A apart NBONDS: found 61074 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.14 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.47 A apart NBONDS: found 61147 intra-atom interactions --------------- step= 30250 at 15.12500 ps -------------------------------- | E(kin)+E(total)=1098.631 E(kin)=612.146 temperature=303.344 | | Etotal =486.485 grad(E)=66.774 E(BOND)=218.044 E(ANGL)=376.484 | | E(DIHE)=0.000 E(IMPR)=86.325 E(VDW )=-206.270 E(ELEC)=-144.426 | | E(CDIH)=22.102 E(NOE )=121.169 E(PLAN)=13.057 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.18 A apart NBONDS: found 61070 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.18 A apart NBONDS: found 61142 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.22 A apart NBONDS: found 61166 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.18 A apart NBONDS: found 61123 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.17 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.44 A apart NBONDS: found 61034 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.18 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.40 A apart NBONDS: found 61034 intra-atom interactions --------------- step= 30500 at 15.25000 ps -------------------------------- | E(kin)+E(total)=1100.520 E(kin)=612.903 temperature=303.719 | | Etotal =487.616 grad(E)=67.230 E(BOND)=222.233 E(ANGL)=375.029 | | E(DIHE)=0.000 E(IMPR)=97.324 E(VDW )=-207.391 E(ELEC)=-148.688 | | E(CDIH)=14.548 E(NOE )=122.154 E(PLAN)=12.406 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.17 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.35 A apart NBONDS: found 60985 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.16 A apart NBONDS: found 60902 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.19 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.33 A apart NBONDS: found 60796 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.17 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.35 A apart NBONDS: found 60728 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.20 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.48 A apart NBONDS: found 60762 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.16 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.39 A apart NBONDS: found 60763 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.19 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.45 A apart NBONDS: found 60825 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.16 A apart NBONDS: found 60848 intra-atom interactions --------------- step= 30750 at 15.37500 ps -------------------------------- | E(kin)+E(total)=1128.042 E(kin)=612.154 temperature=303.348 | | Etotal =515.888 grad(E)=66.935 E(BOND)=226.919 E(ANGL)=376.117 | | E(DIHE)=0.000 E(IMPR)=91.446 E(VDW )=-199.844 E(ELEC)=-143.181 | | E(CDIH)=17.206 E(NOE )=130.179 E(PLAN)=17.046 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.21 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.47 A apart NBONDS: found 60893 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.19 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.50 A apart NBONDS: found 60931 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.43 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.16 A apart NBONDS: found 61014 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.48 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.19 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.50 A apart NBONDS: found 61071 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.23 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.44 A apart NBONDS: found 61156 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.25 A apart NBONDS: found 61193 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.16 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.35 A apart NBONDS: found 61216 intra-atom interactions --------------- step= 31000 at 15.50000 ps -------------------------------- | E(kin)+E(total)=1114.199 E(kin)=616.031 temperature=305.269 | | Etotal =498.168 grad(E)=67.422 E(BOND)=212.638 E(ANGL)=387.433 | | E(DIHE)=0.000 E(IMPR)=88.746 E(VDW )=-211.547 E(ELEC)=-141.916 | | E(CDIH)=22.415 E(NOE )=123.533 E(PLAN)=16.864 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.14 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.40 A apart NBONDS: found 61182 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.43 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.20 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.44 A apart NBONDS: found 61214 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.19 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.48 A apart NBONDS: found 61244 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.20 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.47 A apart NBONDS: found 61182 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.18 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.45 A apart NBONDS: found 61088 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.19 A apart NBONDS: found 61153 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.18 A apart NBONDS: found 61178 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.15 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.46 A apart NBONDS: found 61190 intra-atom interactions --------------- step= 31250 at 15.62500 ps -------------------------------- | E(kin)+E(total)=1124.577 E(kin)=636.471 temperature=315.398 | | Etotal =488.106 grad(E)=64.492 E(BOND)=209.442 E(ANGL)=373.454 | | E(DIHE)=0.000 E(IMPR)=98.030 E(VDW )=-215.806 E(ELEC)=-138.424 | | E(CDIH)=12.144 E(NOE )=134.754 E(PLAN)=14.512 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.15 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.40 A apart NBONDS: found 61289 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.17 A apart NBONDS: found 61299 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.16 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.49 A apart NBONDS: found 61321 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.22 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.50 A apart NBONDS: found 61366 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.17 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.45 A apart NBONDS: found 61369 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.16 A apart NBONDS: found 61361 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.18 A apart NBONDS: found 61339 intra-atom interactions --------------- step= 31500 at 15.75000 ps -------------------------------- | E(kin)+E(total)=1123.026 E(kin)=605.679 temperature=300.140 | | Etotal =517.346 grad(E)=70.508 E(BOND)=230.378 E(ANGL)=384.362 | | E(DIHE)=0.000 E(IMPR)=101.369 E(VDW )=-214.933 E(ELEC)=-141.623 | | E(CDIH)=11.539 E(NOE )=130.796 E(PLAN)=15.459 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.20 A apart NBONDS: found 61416 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.14 A apart NBONDS: found 61396 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.42 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.16 A apart NBONDS: found 61445 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.23 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.43 A apart NBONDS: found 61448 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.24 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.44 A apart NBONDS: found 61476 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.20 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.45 A apart NBONDS: found 61496 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.16 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.49 A apart NBONDS: found 61518 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.13 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.46 A apart NBONDS: found 61539 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.18 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.48 A apart NBONDS: found 61532 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.18 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.44 A apart NBONDS: found 61561 intra-atom interactions --------------- step= 31750 at 15.87500 ps -------------------------------- | E(kin)+E(total)=1127.730 E(kin)=593.866 temperature=294.286 | | Etotal =533.864 grad(E)=67.817 E(BOND)=231.193 E(ANGL)=387.779 | | E(DIHE)=0.000 E(IMPR)=113.011 E(VDW )=-206.550 E(ELEC)=-150.466 | | E(CDIH)=12.824 E(NOE )=126.864 E(PLAN)=19.210 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.23 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.50 A apart NBONDS: found 61615 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.18 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.44 A apart NBONDS: found 61646 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.19 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.36 A apart NBONDS: found 61660 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.19 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.38 A apart NBONDS: found 61745 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.15 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.45 A apart NBONDS: found 61903 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.18 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.40 A apart NBONDS: found 61945 intra-atom interactions --------------- step= 32000 at 16.00000 ps -------------------------------- | E(kin)+E(total)=1112.087 E(kin)=601.484 temperature=298.061 | | Etotal =510.603 grad(E)=68.613 E(BOND)=231.113 E(ANGL)=358.104 | | E(DIHE)=0.000 E(IMPR)=103.916 E(VDW )=-206.106 E(ELEC)=-147.231 | | E(CDIH)=29.633 E(NOE )=124.285 E(PLAN)=16.889 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.23 A apart NBONDS: found 61974 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.22 A apart NBONDS: found 62018 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.21 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.46 A apart NBONDS: found 61963 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.20 A apart NBONDS: found 61901 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.16 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.42 A apart NBONDS: found 61858 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.14 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.38 A apart NBONDS: found 61821 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.16 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.42 A apart NBONDS: found 61788 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.16 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.37 A apart NBONDS: found 61770 intra-atom interactions --------------- step= 32250 at 16.12500 ps -------------------------------- | E(kin)+E(total)=1102.135 E(kin)=605.719 temperature=300.159 | | Etotal =496.416 grad(E)=66.301 E(BOND)=203.345 E(ANGL)=383.679 | | E(DIHE)=0.000 E(IMPR)=92.022 E(VDW )=-204.021 E(ELEC)=-147.677 | | E(CDIH)=17.075 E(NOE )=139.250 E(PLAN)=12.744 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.18 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.40 A apart NBONDS: found 61752 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.20 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.38 A apart NBONDS: found 61705 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.16 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.46 A apart NBONDS: found 61638 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.13 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.46 A apart NBONDS: found 61654 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.10 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.36 A apart NBONDS: found 61702 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.12 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.47 A apart NBONDS: found 61648 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.14 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.49 A apart NBONDS: found 61617 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.17 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.44 A apart NBONDS: found 61566 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.15 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.44 A apart NBONDS: found 61527 intra-atom interactions --------------- step= 32500 at 16.25000 ps -------------------------------- | E(kin)+E(total)=1106.753 E(kin)=583.391 temperature=289.095 | | Etotal =523.361 grad(E)=69.171 E(BOND)=217.426 E(ANGL)=416.354 | | E(DIHE)=0.000 E(IMPR)=86.771 E(VDW )=-211.742 E(ELEC)=-143.056 | | E(CDIH)=5.038 E(NOE )=140.295 E(PLAN)=12.274 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=1114.141 E(kin)=605.472 temperature=300.037 | | Etotal =508.669 grad(E)=67.534 E(BOND)=223.542 E(ANGL)=383.943 | | E(DIHE)=0.000 E(IMPR)=95.071 E(VDW )=-211.102 E(ELEC)=-145.019 | | E(CDIH)=17.375 E(NOE )=129.132 E(PLAN)=15.728 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=9.916 E(kin)=12.397 temperature=6.143 | | Etotal =15.385 grad(E)=1.401 E(BOND)=10.321 E(ANGL)=13.095 | | E(DIHE)=0.000 E(IMPR)=7.598 E(VDW )=8.108 E(ELEC)=4.068 | | E(CDIH)=5.256 E(NOE )=10.058 E(PLAN)=2.276 | ------------------------------------------------------------------------------- --------------- averages for last 32500 steps ----------------------------- | E(kin)+E(total)=1113.787 E(kin)=605.303 temperature=299.953 | | Etotal =508.485 grad(E)=66.192 E(BOND)=220.053 E(ANGL)=379.063 | | E(DIHE)=0.000 E(IMPR)=91.833 E(VDW )=-212.262 E(ELEC)=-137.834 | | E(CDIH)=16.024 E(NOE )=135.929 E(PLAN)=15.678 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 32500 steps ----------------------- | E(kin)+E(total)=16.618 E(kin)=13.526 temperature=6.702 | | Etotal =18.301 grad(E)=1.768 E(BOND)=12.662 E(ANGL)=13.893 | | E(DIHE)=0.000 E(IMPR)=6.759 E(VDW )=8.212 E(ELEC)=7.589 | | E(CDIH)=4.529 E(NOE )=10.664 E(PLAN)=2.149 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.14 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.42 A apart NBONDS: found 61505 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.13 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.36 A apart NBONDS: found 61539 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.15 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.38 A apart NBONDS: found 61514 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.17 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.45 A apart NBONDS: found 61559 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.50 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.15 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.36 A apart NBONDS: found 61546 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.12 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.39 A apart NBONDS: found 61586 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.13 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.42 A apart NBONDS: found 61568 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.15 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.36 A apart NBONDS: found 61560 intra-atom interactions --------------- step= 32750 at 16.37500 ps -------------------------------- | E(kin)+E(total)=1119.329 E(kin)=616.815 temperature=305.658 | | Etotal =502.514 grad(E)=66.989 E(BOND)=216.431 E(ANGL)=378.504 | | E(DIHE)=0.000 E(IMPR)=90.047 E(VDW )=-222.578 E(ELEC)=-142.418 | | E(CDIH)=9.366 E(NOE )=160.227 E(PLAN)=12.934 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.19 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.37 A apart NBONDS: found 61573 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.13 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.37 A apart NBONDS: found 61533 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.34 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.12 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.38 A apart NBONDS: found 61540 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.42 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.13 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.42 A apart NBONDS: found 61546 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.50 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.12 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.49 A apart NBONDS: found 61498 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.18 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.32 A apart NBONDS: found 61444 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.14 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.34 A apart NBONDS: found 61418 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.35 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.18 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.42 A apart NBONDS: found 61388 intra-atom interactions --------------- step= 33000 at 16.50000 ps -------------------------------- | E(kin)+E(total)=1118.979 E(kin)=582.671 temperature=288.738 | | Etotal =536.308 grad(E)=69.017 E(BOND)=235.348 E(ANGL)=377.437 | | E(DIHE)=0.000 E(IMPR)=109.046 E(VDW )=-196.803 E(ELEC)=-143.029 | | E(CDIH)=20.841 E(NOE )=117.810 E(PLAN)=15.658 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.35 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.15 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.49 A apart NBONDS: found 61466 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.44 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.09 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.41 A apart NBONDS: found 61499 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.16 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.43 A apart NBONDS: found 61576 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.14 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.41 A apart NBONDS: found 61626 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.39 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.20 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.47 A apart NBONDS: found 61739 intra-atom interactions --------------- step= 33250 at 16.62500 ps -------------------------------- | E(kin)+E(total)=1123.068 E(kin)=611.630 temperature=303.088 | | Etotal =511.438 grad(E)=67.695 E(BOND)=203.778 E(ANGL)=416.555 | | E(DIHE)=0.000 E(IMPR)=95.075 E(VDW )=-216.069 E(ELEC)=-144.473 | | E(CDIH)=17.462 E(NOE )=121.564 E(PLAN)=17.546 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.46 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.20 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.45 A apart NBONDS: found 61700 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.45 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.15 A apart NBONDS: found 61722 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.10 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.45 A apart NBONDS: found 61735 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.41 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.18 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.42 A apart NBONDS: found 61669 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.41 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.21 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.43 A apart NBONDS: found 61632 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.31 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.20 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.45 A apart NBONDS: found 61604 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.45 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.15 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.33 A apart NBONDS: found 61550 intra-atom interactions --------------- step= 33500 at 16.75000 ps -------------------------------- | E(kin)+E(total)=1121.620 E(kin)=622.194 temperature=308.323 | | Etotal =499.426 grad(E)=66.666 E(BOND)=209.936 E(ANGL)=378.331 | | E(DIHE)=0.000 E(IMPR)=86.791 E(VDW )=-191.994 E(ELEC)=-134.277 | | E(CDIH)=14.608 E(NOE )=118.724 E(PLAN)=17.308 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.40 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.18 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.45 A apart NBONDS: found 61557 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.17 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.42 A apart NBONDS: found 61481 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.20 A apart NBONDS: found 61366 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.16 A apart NBONDS: found 61327 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.19 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.38 A apart NBONDS: found 61378 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.20 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.39 A apart NBONDS: found 61345 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.44 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.17 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.45 A apart NBONDS: found 61363 intra-atom interactions --------------- step= 33750 at 16.87500 ps -------------------------------- | E(kin)+E(total)=1119.147 E(kin)=610.639 temperature=302.597 | | Etotal =508.508 grad(E)=67.898 E(BOND)=216.234 E(ANGL)=373.478 | | E(DIHE)=0.000 E(IMPR)=96.519 E(VDW )=-208.669 E(ELEC)=-137.496 | | E(CDIH)=19.044 E(NOE )=133.910 E(PLAN)=15.488 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.39 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.21 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.48 A apart NBONDS: found 61349 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.20 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.37 A apart NBONDS: found 61331 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.18 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.46 A apart NBONDS: found 61375 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.15 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.39 A apart NBONDS: found 61375 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.14 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.39 A apart NBONDS: found 61366 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.46 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.13 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.46 A apart NBONDS: found 61369 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.43 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.16 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.42 A apart NBONDS: found 61400 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.42 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.17 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.43 A apart NBONDS: found 61353 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.49 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.17 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.36 A apart NBONDS: found 61320 intra-atom interactions --------------- step= 34000 at 17.00000 ps -------------------------------- | E(kin)+E(total)=1109.623 E(kin)=612.809 temperature=303.673 | | Etotal =496.814 grad(E)=66.664 E(BOND)=215.147 E(ANGL)=373.632 | | E(DIHE)=0.000 E(IMPR)=97.410 E(VDW )=-221.233 E(ELEC)=-136.714 | | E(CDIH)=21.084 E(NOE )=132.734 E(PLAN)=14.754 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.12 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.41 A apart NBONDS: found 61295 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.19 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.45 A apart NBONDS: found 61242 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.49 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.10 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.42 A apart NBONDS: found 61206 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.33 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.18 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.48 A apart NBONDS: found 61181 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.33 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.15 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.47 A apart NBONDS: found 61285 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.42 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.18 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.47 A apart NBONDS: found 61379 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.16 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.34 A apart NBONDS: found 61406 intra-atom interactions --------------- step= 34250 at 17.12500 ps -------------------------------- | E(kin)+E(total)=1107.910 E(kin)=588.472 temperature=291.613 | | Etotal =519.438 grad(E)=70.260 E(BOND)=231.017 E(ANGL)=388.655 | | E(DIHE)=0.000 E(IMPR)=83.085 E(VDW )=-205.222 E(ELEC)=-146.977 | | E(CDIH)=9.840 E(NOE )=141.568 E(PLAN)=17.472 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.16 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.44 A apart NBONDS: found 61468 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.10 A apart NBONDS: found 61571 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.17 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.32 A apart NBONDS: found 61579 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.46 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.14 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.42 A apart NBONDS: found 61601 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.17 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.38 A apart NBONDS: found 61618 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.15 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.37 A apart NBONDS: found 61513 intra-atom interactions --------------- step= 34500 at 17.25000 ps -------------------------------- | E(kin)+E(total)=1107.220 E(kin)=606.536 temperature=300.564 | | Etotal =500.684 grad(E)=67.076 E(BOND)=228.548 E(ANGL)=360.785 | | E(DIHE)=0.000 E(IMPR)=96.051 E(VDW )=-208.457 E(ELEC)=-144.125 | | E(CDIH)=4.165 E(NOE )=150.852 E(PLAN)=12.864 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.22 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.40 A apart NBONDS: found 61459 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.15 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.37 A apart NBONDS: found 61401 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.43 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.17 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.47 A apart NBONDS: found 61348 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.16 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.29 A apart NBONDS: found 61389 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.16 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.40 A apart NBONDS: found 61379 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.48 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.18 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.49 A apart NBONDS: found 61374 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.46 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.19 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.45 A apart NBONDS: found 61398 intra-atom interactions --------------- step= 34750 at 17.37500 ps -------------------------------- | E(kin)+E(total)=1106.732 E(kin)=613.443 temperature=303.987 | | Etotal =493.289 grad(E)=67.448 E(BOND)=223.850 E(ANGL)=372.781 | | E(DIHE)=0.000 E(IMPR)=92.538 E(VDW )=-222.978 E(ELEC)=-143.128 | | E(CDIH)=22.419 E(NOE )=131.051 E(PLAN)=16.755 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.32 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.14 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.43 A apart NBONDS: found 61434 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.42 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.21 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.42 A apart NBONDS: found 61441 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.48 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.16 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.39 A apart NBONDS: found 61428 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.38 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.20 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.46 A apart NBONDS: found 61406 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.39 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.12 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.48 A apart NBONDS: found 61330 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.44 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.14 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.39 A apart NBONDS: found 61370 intra-atom interactions --------------- step= 35000 at 17.50000 ps -------------------------------- | E(kin)+E(total)=1108.615 E(kin)=596.162 temperature=295.423 | | Etotal =512.453 grad(E)=67.049 E(BOND)=212.694 E(ANGL)=395.273 | | E(DIHE)=0.000 E(IMPR)=93.992 E(VDW )=-213.138 E(ELEC)=-141.777 | | E(CDIH)=17.832 E(NOE )=130.361 E(PLAN)=17.214 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=1113.874 E(kin)=605.497 temperature=300.049 | | Etotal =508.378 grad(E)=67.461 E(BOND)=222.143 E(ANGL)=381.292 | | E(DIHE)=0.000 E(IMPR)=93.981 E(VDW )=-211.876 E(ELEC)=-141.036 | | E(CDIH)=14.935 E(NOE )=133.596 E(PLAN)=15.343 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=7.377 E(kin)=12.981 temperature=6.433 | | Etotal =14.486 grad(E)=1.381 E(BOND)=10.268 E(ANGL)=13.332 | | E(DIHE)=0.000 E(IMPR)=6.408 E(VDW )=8.162 E(ELEC)=4.872 | | E(CDIH)=4.710 E(NOE )=9.430 E(PLAN)=1.791 | ------------------------------------------------------------------------------- --------------- averages for last 35000 steps ----------------------------- | E(kin)+E(total)=1113.794 E(kin)=605.316 temperature=299.960 | | Etotal =508.477 grad(E)=66.283 E(BOND)=220.202 E(ANGL)=379.222 | | E(DIHE)=0.000 E(IMPR)=91.987 E(VDW )=-212.234 E(ELEC)=-138.062 | | E(CDIH)=15.946 E(NOE )=135.762 E(PLAN)=15.654 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 35000 steps ----------------------- | E(kin)+E(total)=16.134 E(kin)=13.488 temperature=6.684 | | Etotal =18.055 grad(E)=1.774 E(BOND)=12.518 E(ANGL)=13.866 | | E(DIHE)=0.000 E(IMPR)=6.757 E(VDW )=8.209 E(ELEC)=7.473 | | E(CDIH)=4.551 E(NOE )=10.597 E(PLAN)=2.127 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.46 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.13 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.40 A apart NBONDS: found 61395 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.46 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.22 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.43 A apart NBONDS: found 61434 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.49 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.17 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.40 A apart NBONDS: found 61499 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.47 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.17 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.50 A apart NBONDS: found 61523 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.19 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.44 A apart NBONDS: found 61589 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.11 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.37 A apart NBONDS: found 61597 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.45 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.14 A apart NBONDS: found 61643 intra-atom interactions --------------- step= 35250 at 17.62500 ps -------------------------------- | E(kin)+E(total)=1114.182 E(kin)=600.957 temperature=297.800 | | Etotal =513.224 grad(E)=68.024 E(BOND)=223.447 E(ANGL)=381.535 | | E(DIHE)=0.000 E(IMPR)=90.390 E(VDW )=-212.928 E(ELEC)=-143.906 | | E(CDIH)=14.048 E(NOE )=143.339 E(PLAN)=17.300 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.18 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.49 A apart NBONDS: found 61688 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.48 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.22 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.46 A apart NBONDS: found 61713 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.46 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.17 A apart NBONDS: found 61705 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.43 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.18 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.40 A apart NBONDS: found 61653 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.19 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.41 A apart NBONDS: found 61590 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.21 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.40 A apart NBONDS: found 61560 intra-atom interactions --------------- step= 35500 at 17.75000 ps -------------------------------- | E(kin)+E(total)=1118.482 E(kin)=603.030 temperature=298.827 | | Etotal =515.452 grad(E)=66.325 E(BOND)=246.020 E(ANGL)=363.964 | | E(DIHE)=0.000 E(IMPR)=86.489 E(VDW )=-211.983 E(ELEC)=-137.830 | | E(CDIH)=18.661 E(NOE )=135.532 E(PLAN)=14.599 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.22 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.32 A apart NBONDS: found 61588 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.19 A apart NBONDS: found 61608 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.19 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.42 A apart NBONDS: found 61631 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.16 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.48 A apart NBONDS: found 61641 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.22 A apart NBONDS: found 61587 intra-atom interactions --------------- step= 35750 at 17.87500 ps -------------------------------- | E(kin)+E(total)=1126.341 E(kin)=617.893 temperature=306.192 | | Etotal =508.448 grad(E)=67.480 E(BOND)=230.488 E(ANGL)=379.670 | | E(DIHE)=0.000 E(IMPR)=89.016 E(VDW )=-226.870 E(ELEC)=-139.388 | | E(CDIH)=14.149 E(NOE )=147.008 E(PLAN)=14.376 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.18 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.47 A apart NBONDS: found 61480 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.49 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.17 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.42 A apart NBONDS: found 61428 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.41 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.14 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.35 A apart NBONDS: found 61351 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.45 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.18 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.44 A apart NBONDS: found 61291 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.17 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.41 A apart NBONDS: found 61287 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.47 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.19 A apart NBONDS: found 61360 intra-atom interactions --------------- step= 36000 at 18.00000 ps -------------------------------- | E(kin)+E(total)=1116.323 E(kin)=603.691 temperature=299.154 | | Etotal =512.632 grad(E)=67.794 E(BOND)=225.518 E(ANGL)=397.082 | | E(DIHE)=0.000 E(IMPR)=90.065 E(VDW )=-217.983 E(ELEC)=-147.374 | | E(CDIH)=17.141 E(NOE )=130.980 E(PLAN)=17.204 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.14 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.37 A apart NBONDS: found 61281 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.42 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.13 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.34 A apart NBONDS: found 61240 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.40 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.16 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.49 A apart NBONDS: found 61119 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.46 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.14 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.46 A apart NBONDS: found 61000 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.15 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.46 A apart NBONDS: found 60866 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.50 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.14 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.38 A apart NBONDS: found 60833 intra-atom interactions --------------- step= 36250 at 18.12500 ps -------------------------------- | E(kin)+E(total)=1111.770 E(kin)=612.261 temperature=303.401 | | Etotal =499.510 grad(E)=68.201 E(BOND)=227.697 E(ANGL)=381.570 | | E(DIHE)=0.000 E(IMPR)=84.047 E(VDW )=-207.470 E(ELEC)=-149.127 | | E(CDIH)=11.483 E(NOE )=133.781 E(PLAN)=17.529 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.14 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.46 A apart NBONDS: found 60820 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.16 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.34 A apart NBONDS: found 60870 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.15 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.36 A apart NBONDS: found 60844 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.17 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.46 A apart NBONDS: found 60925 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.16 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.40 A apart NBONDS: found 60968 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.13 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.38 A apart NBONDS: found 61014 intra-atom interactions --------------- step= 36500 at 18.25000 ps -------------------------------- | E(kin)+E(total)=1118.360 E(kin)=608.954 temperature=301.763 | | Etotal =509.406 grad(E)=68.558 E(BOND)=229.573 E(ANGL)=367.682 | | E(DIHE)=0.000 E(IMPR)=105.201 E(VDW )=-207.304 E(ELEC)=-141.069 | | E(CDIH)=10.866 E(NOE )=128.762 E(PLAN)=15.693 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.17 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.34 A apart NBONDS: found 61023 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.16 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.40 A apart NBONDS: found 61158 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.16 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.34 A apart NBONDS: found 61231 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.14 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.37 A apart NBONDS: found 61272 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.15 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.43 A apart NBONDS: found 61275 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.16 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.40 A apart NBONDS: found 61330 intra-atom interactions --------------- step= 36750 at 18.37500 ps -------------------------------- | E(kin)+E(total)=1120.233 E(kin)=604.225 temperature=299.419 | | Etotal =516.007 grad(E)=67.960 E(BOND)=231.231 E(ANGL)=374.237 | | E(DIHE)=0.000 E(IMPR)=104.880 E(VDW )=-208.029 E(ELEC)=-143.799 | | E(CDIH)=17.295 E(NOE )=123.180 E(PLAN)=17.013 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.16 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.37 A apart NBONDS: found 61284 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.19 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.43 A apart NBONDS: found 61286 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.21 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.43 A apart NBONDS: found 61300 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.36 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.17 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.41 A apart NBONDS: found 61269 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.32 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.16 A apart NBONDS: found 61238 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.43 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.17 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.42 A apart NBONDS: found 61234 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.17 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.38 A apart NBONDS: found 61263 intra-atom interactions --------------- step= 37000 at 18.50000 ps -------------------------------- | E(kin)+E(total)=1120.998 E(kin)=578.204 temperature=286.524 | | Etotal =542.793 grad(E)=68.934 E(BOND)=238.594 E(ANGL)=380.337 | | E(DIHE)=0.000 E(IMPR)=112.523 E(VDW )=-202.255 E(ELEC)=-137.277 | | E(CDIH)=18.126 E(NOE )=119.672 E(PLAN)=13.073 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.16 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.46 A apart NBONDS: found 61256 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.45 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.18 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.47 A apart NBONDS: found 61264 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.37 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.23 A apart %atoms "A -9 -URI -HO2'" and "A -10 -CYT -H5' " only 1.46 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.42 A apart NBONDS: found 61214 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.42 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.20 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.45 A apart NBONDS: found 61167 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.37 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.19 A apart NBONDS: found 61166 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.16 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.44 A apart NBONDS: found 61173 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.19 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.36 A apart NBONDS: found 61102 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.46 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.16 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.48 A apart NBONDS: found 61020 intra-atom interactions --------------- step= 37250 at 18.62500 ps -------------------------------- | E(kin)+E(total)=1126.278 E(kin)=608.284 temperature=301.430 | | Etotal =517.994 grad(E)=67.233 E(BOND)=233.896 E(ANGL)=388.948 | | E(DIHE)=0.000 E(IMPR)=94.293 E(VDW )=-212.033 E(ELEC)=-135.104 | | E(CDIH)=8.533 E(NOE )=123.092 E(PLAN)=16.370 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.39 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.21 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.42 A apart NBONDS: found 61011 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.39 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.18 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.41 A apart NBONDS: found 60922 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.18 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.40 A apart NBONDS: found 60943 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.21 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.45 A apart NBONDS: found 60898 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.13 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.48 A apart NBONDS: found 60904 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.49 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.17 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.42 A apart NBONDS: found 60899 intra-atom interactions --------------- step= 37500 at 18.75000 ps -------------------------------- | E(kin)+E(total)=1120.395 E(kin)=614.979 temperature=304.748 | | Etotal =505.416 grad(E)=67.614 E(BOND)=237.621 E(ANGL)=376.290 | | E(DIHE)=0.000 E(IMPR)=97.993 E(VDW )=-224.390 E(ELEC)=-134.113 | | E(CDIH)=14.618 E(NOE )=119.550 E(PLAN)=17.846 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=1118.558 E(kin)=605.446 temperature=300.024 | | Etotal =513.111 grad(E)=67.994 E(BOND)=227.942 E(ANGL)=384.401 | | E(DIHE)=0.000 E(IMPR)=93.899 E(VDW )=-213.638 E(ELEC)=-140.996 | | E(CDIH)=15.312 E(NOE )=130.299 E(PLAN)=15.893 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=6.871 E(kin)=12.623 temperature=6.255 | | Etotal =13.901 grad(E)=1.339 E(BOND)=10.890 E(ANGL)=12.720 | | E(DIHE)=0.000 E(IMPR)=6.402 E(VDW )=7.649 E(ELEC)=4.971 | | E(CDIH)=4.107 E(NOE )=10.373 E(PLAN)=1.552 | ------------------------------------------------------------------------------- --------------- averages for last 37500 steps ----------------------------- | E(kin)+E(total)=1114.111 E(kin)=605.325 temperature=299.964 | | Etotal =508.786 grad(E)=66.397 E(BOND)=220.718 E(ANGL)=379.567 | | E(DIHE)=0.000 E(IMPR)=92.114 E(VDW )=-212.328 E(ELEC)=-138.258 | | E(CDIH)=15.904 E(NOE )=135.398 E(PLAN)=15.670 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 37500 steps ----------------------- | E(kin)+E(total)=15.733 E(kin)=13.432 temperature=6.656 | | Etotal =17.846 grad(E)=1.800 E(BOND)=12.565 E(ANGL)=13.853 | | E(DIHE)=0.000 E(IMPR)=6.751 E(VDW )=8.181 E(ELEC)=7.370 | | E(CDIH)=4.526 E(NOE )=10.670 E(PLAN)=2.095 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.20 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.48 A apart NBONDS: found 60912 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.14 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.48 A apart NBONDS: found 60897 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.21 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.43 A apart NBONDS: found 60898 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.19 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.40 A apart NBONDS: found 60800 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.18 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.50 A apart NBONDS: found 60768 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.18 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.46 A apart NBONDS: found 60740 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.20 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.33 A apart NBONDS: found 60811 intra-atom interactions --------------- step= 37750 at 18.87500 ps -------------------------------- | E(kin)+E(total)=1119.610 E(kin)=599.248 temperature=296.952 | | Etotal =520.362 grad(E)=68.692 E(BOND)=222.671 E(ANGL)=393.425 | | E(DIHE)=0.000 E(IMPR)=87.605 E(VDW )=-217.524 E(ELEC)=-138.963 | | E(CDIH)=16.368 E(NOE )=142.521 E(PLAN)=14.259 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.16 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.38 A apart NBONDS: found 60868 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.17 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.39 A apart NBONDS: found 60878 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.19 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.42 A apart NBONDS: found 60995 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.20 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.43 A apart NBONDS: found 61019 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.42 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.15 A apart NBONDS: found 61023 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.46 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.13 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.44 A apart NBONDS: found 61026 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.48 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.17 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.44 A apart NBONDS: found 61018 intra-atom interactions --------------- step= 38000 at 19.00000 ps -------------------------------- | E(kin)+E(total)=1104.642 E(kin)=603.904 temperature=299.260 | | Etotal =500.738 grad(E)=66.690 E(BOND)=229.799 E(ANGL)=361.979 | | E(DIHE)=0.000 E(IMPR)=107.434 E(VDW )=-196.584 E(ELEC)=-145.453 | | E(CDIH)=13.173 E(NOE )=115.429 E(PLAN)=14.961 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.49 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.20 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.40 A apart NBONDS: found 61072 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.36 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.16 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.44 A apart NBONDS: found 61129 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.31 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.12 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.36 A apart NBONDS: found 61211 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.41 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.16 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.41 A apart NBONDS: found 61295 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.14 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.46 A apart NBONDS: found 61297 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.20 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.46 A apart NBONDS: found 61352 intra-atom interactions --------------- step= 38250 at 19.12500 ps -------------------------------- | E(kin)+E(total)=1114.344 E(kin)=610.863 temperature=302.708 | | Etotal =503.481 grad(E)=67.912 E(BOND)=225.661 E(ANGL)=395.298 | | E(DIHE)=0.000 E(IMPR)=101.722 E(VDW )=-226.090 E(ELEC)=-138.288 | | E(CDIH)=8.752 E(NOE )=124.426 E(PLAN)=12.000 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.46 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.11 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.44 A apart NBONDS: found 61407 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.37 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.10 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.40 A apart NBONDS: found 61453 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.35 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.10 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.42 A apart NBONDS: found 61537 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.48 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.14 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.46 A apart NBONDS: found 61550 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.16 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.33 A apart NBONDS: found 61508 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.46 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.12 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.37 A apart NBONDS: found 61421 intra-atom interactions --------------- step= 38500 at 19.25000 ps -------------------------------- | E(kin)+E(total)=1114.566 E(kin)=603.325 temperature=298.973 | | Etotal =511.241 grad(E)=66.922 E(BOND)=233.859 E(ANGL)=376.216 | | E(DIHE)=0.000 E(IMPR)=89.457 E(VDW )=-208.907 E(ELEC)=-141.449 | | E(CDIH)=14.413 E(NOE )=130.395 E(PLAN)=17.257 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.41 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.18 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.33 A apart NBONDS: found 61232 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.16 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.35 A apart NBONDS: found 61082 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.22 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.27 A apart NBONDS: found 60979 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.15 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.36 A apart NBONDS: found 61053 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.13 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.37 A apart NBONDS: found 61152 intra-atom interactions --------------- step= 38750 at 19.37500 ps -------------------------------- | E(kin)+E(total)=1118.669 E(kin)=632.768 temperature=313.563 | | Etotal =485.901 grad(E)=67.889 E(BOND)=221.789 E(ANGL)=366.239 | | E(DIHE)=0.000 E(IMPR)=91.664 E(VDW )=-224.376 E(ELEC)=-137.960 | | E(CDIH)=11.402 E(NOE )=140.771 E(PLAN)=16.372 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.14 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.37 A apart NBONDS: found 61296 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.21 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.44 A apart NBONDS: found 61319 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.14 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.44 A apart NBONDS: found 61421 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.14 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.36 A apart NBONDS: found 61462 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.47 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.14 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.43 A apart NBONDS: found 61545 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.14 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.46 A apart NBONDS: found 61537 intra-atom interactions --------------- step= 39000 at 19.50000 ps -------------------------------- | E(kin)+E(total)=1110.527 E(kin)=614.186 temperature=304.355 | | Etotal =496.341 grad(E)=67.297 E(BOND)=219.528 E(ANGL)=391.309 | | E(DIHE)=0.000 E(IMPR)=98.121 E(VDW )=-214.558 E(ELEC)=-146.780 | | E(CDIH)=10.772 E(NOE )=122.104 E(PLAN)=15.844 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.14 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.43 A apart NBONDS: found 61547 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.13 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.34 A apart NBONDS: found 61497 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.46 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.15 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.50 A apart NBONDS: found 61483 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.46 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.17 A apart NBONDS: found 61384 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.37 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.26 A apart NBONDS: found 61430 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.19 A apart NBONDS: found 61475 intra-atom interactions --------------- step= 39250 at 19.62500 ps -------------------------------- | E(kin)+E(total)=1120.660 E(kin)=633.131 temperature=313.743 | | Etotal =487.528 grad(E)=65.571 E(BOND)=224.663 E(ANGL)=367.755 | | E(DIHE)=0.000 E(IMPR)=88.934 E(VDW )=-219.919 E(ELEC)=-140.169 | | E(CDIH)=23.191 E(NOE )=124.845 E(PLAN)=18.229 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.48 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.19 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.47 A apart NBONDS: found 61558 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.42 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.15 A apart NBONDS: found 61737 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.15 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.44 A apart NBONDS: found 61821 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.50 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.19 A apart NBONDS: found 61855 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.18 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.40 A apart NBONDS: found 61904 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.23 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.36 A apart NBONDS: found 61936 intra-atom interactions --------------- step= 39500 at 19.75000 ps -------------------------------- | E(kin)+E(total)=1113.310 E(kin)=604.706 temperature=299.657 | | Etotal =508.604 grad(E)=66.768 E(BOND)=224.154 E(ANGL)=373.716 | | E(DIHE)=0.000 E(IMPR)=93.269 E(VDW )=-219.545 E(ELEC)=-141.374 | | E(CDIH)=13.914 E(NOE )=146.354 E(PLAN)=18.115 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.45 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.16 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.44 A apart NBONDS: found 62099 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.46 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.19 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.43 A apart NBONDS: found 61973 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.45 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.20 A apart NBONDS: found 61904 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.16 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.41 A apart NBONDS: found 61798 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.14 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.28 A apart NBONDS: found 61712 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.17 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.40 A apart NBONDS: found 61668 intra-atom interactions --------------- step= 39750 at 19.87500 ps -------------------------------- | E(kin)+E(total)=1109.942 E(kin)=594.834 temperature=294.765 | | Etotal =515.108 grad(E)=68.341 E(BOND)=233.269 E(ANGL)=379.621 | | E(DIHE)=0.000 E(IMPR)=92.832 E(VDW )=-213.809 E(ELEC)=-135.787 | | E(CDIH)=14.272 E(NOE )=130.951 E(PLAN)=13.758 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.15 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.41 A apart NBONDS: found 61620 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.13 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.36 A apart NBONDS: found 61586 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.14 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.34 A apart NBONDS: found 61591 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.15 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.41 A apart NBONDS: found 61522 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.15 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.37 A apart NBONDS: found 61520 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.22 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.39 A apart NBONDS: found 61481 intra-atom interactions %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.19 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.42 A apart NBONDS: found 61535 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.48 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.15 A apart NBONDS: found 61536 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.45 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.13 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.42 A apart NBONDS: found 61725 intra-atom interactions --------------- step= 40000 at 20.00000 ps -------------------------------- | E(kin)+E(total)=1108.236 E(kin)=600.556 temperature=297.601 | | Etotal =507.680 grad(E)=67.971 E(BOND)=247.208 E(ANGL)=379.330 | | E(DIHE)=0.000 E(IMPR)=87.703 E(VDW )=-219.887 E(ELEC)=-142.548 | | E(CDIH)=12.670 E(NOE )=129.216 E(PLAN)=13.988 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=1114.450 E(kin)=605.533 temperature=300.067 | | Etotal =508.918 grad(E)=67.922 E(BOND)=227.943 E(ANGL)=378.074 | | E(DIHE)=0.000 E(IMPR)=95.567 E(VDW )=-213.876 E(ELEC)=-141.579 | | E(CDIH)=14.847 E(NOE )=132.546 E(PLAN)=15.394 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=8.026 E(kin)=12.879 temperature=6.382 | | Etotal =14.715 grad(E)=1.405 E(BOND)=10.448 E(ANGL)=13.187 | | E(DIHE)=0.000 E(IMPR)=6.319 E(VDW )=8.051 E(ELEC)=4.396 | | E(CDIH)=4.146 E(NOE )=9.770 E(PLAN)=1.588 | ------------------------------------------------------------------------------- --------------- averages for last 40000 steps ----------------------------- | E(kin)+E(total)=1114.132 E(kin)=605.338 temperature=299.970 | | Etotal =508.794 grad(E)=66.492 E(BOND)=221.170 E(ANGL)=379.474 | | E(DIHE)=0.000 E(IMPR)=92.330 E(VDW )=-212.424 E(ELEC)=-138.466 | | E(CDIH)=15.838 E(NOE )=135.220 E(PLAN)=15.653 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 40000 steps ----------------------- | E(kin)+E(total)=15.365 E(kin)=13.398 temperature=6.639 | | Etotal =17.666 grad(E)=1.815 E(BOND)=12.566 E(ANGL)=13.817 | | E(DIHE)=0.000 E(IMPR)=6.776 E(VDW )=8.181 E(ELEC)=7.264 | | E(CDIH)=4.510 E(NOE )=10.638 E(PLAN)=2.068 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.07512 0.00551 0.02584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR>close refine.tra end %X-PLOR>-ERR: File refine.tra was not open. X-PLOR> X-PLOR>! Compute dynamics average over second half of trajectory. X-PLOR> X-PLOR>evaluate ($steps2=$steps/2) EVALUATE: symbol $STEPS2 set to 20000.0 (real) X-PLOR>dynamics analysis average AVECOR> input=refine.tra ASSFIL: file /csb/pbm/0/dcs/ws/xplor/italy2/refine.tra opened. AVECOR> begin=$steps2 AVECOR> skip=200 AVECOR> stop=$steps AVECOR>end REMARKS FILENAME="/csb/pbm/0/dcs/ws/xplor/italy2/refine.tra" REMARKS DATE:17-Aug-96 10:49:05 created by user: READC: reading file= 1 ISTART= 200 READC: 677 atoms were "free" READC: NUNIt= 1 READC: BEGIn= 20000 SKIP= 200 STOP= 40000 READC: TIMEstep= 0.00050000 ps header= CORD READC: complete. 101 coordinate sets were passed to calling routine AVECOR: average set and RMS have been copied to main set. X-PLOR>close refine.tra end ! disposition=delete doesn't work X-PLOR> X-PLOR>! Final minimization. X-PLOR> X-PLOR>minimize powell nstep=200 nprint=25 end POWELL: number of degrees of freedom= 2031 %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.15 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.42 A apart NBONDS: found 61444 intra-atom interactions --------------- cycle= 25 ------ stepsize= 0.0001 ----------------------- | Etotal =-86.293 grad(E)=4.117 E(BOND)=16.827 E(ANGL)=120.372 | | E(DIHE)=0.000 E(IMPR)=15.790 E(VDW )=-214.558 E(ELEC)=-147.344 | | E(CDIH)=12.896 E(NOE )=96.165 E(PLAN)=13.558 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -O2 " and "A -10 -CYT -HO2'" only 1.48 A apart %atoms "A -9 -URI -H2' " and "A -10 -CYT -O4' " only 1.15 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H8 " only 1.43 A apart NBONDS: found 61436 intra-atom interactions --------------- cycle= 50 ------ stepsize= 0.0000 ----------------------- | Etotal =-97.231 grad(E)=3.202 E(BOND)=15.155 E(ANGL)=116.616 | | E(DIHE)=0.000 E(IMPR)=16.184 E(VDW )=-220.440 E(ELEC)=-148.572 | | E(CDIH)=12.531 E(NOE )=98.734 E(PLAN)=12.561 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0001 ----------------------- | Etotal =-101.362 grad(E)=1.080 E(BOND)=14.897 E(ANGL)=115.460 | | E(DIHE)=0.000 E(IMPR)=15.387 E(VDW )=-222.991 E(ELEC)=-150.354 | | E(CDIH)=12.474 E(NOE )=102.014 E(PLAN)=11.751 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0000 ----------------------- | Etotal =-103.258 grad(E)=1.312 E(BOND)=14.912 E(ANGL)=114.578 | | E(DIHE)=0.000 E(IMPR)=15.035 E(VDW )=-222.712 E(ELEC)=-152.382 | | E(CDIH)=12.558 E(NOE )=103.500 E(PLAN)=11.253 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0001 ----------------------- | Etotal =-104.642 grad(E)=1.003 E(BOND)=14.954 E(ANGL)=114.848 | | E(DIHE)=0.000 E(IMPR)=15.290 E(VDW )=-222.805 E(ELEC)=-154.045 | | E(CDIH)=12.686 E(NOE )=103.497 E(PLAN)=10.935 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0000 ----------------------- | Etotal =-105.668 grad(E)=1.070 E(BOND)=14.819 E(ANGL)=114.845 | | E(DIHE)=0.000 E(IMPR)=15.276 E(VDW )=-222.084 E(ELEC)=-155.396 | | E(CDIH)=12.531 E(NOE )=103.462 E(PLAN)=10.879 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0001 ----------------------- | Etotal =-106.438 grad(E)=1.109 E(BOND)=14.903 E(ANGL)=115.241 | | E(DIHE)=0.000 E(IMPR)=15.610 E(VDW )=-222.283 E(ELEC)=-156.643 | | E(CDIH)=12.805 E(NOE )=103.025 E(PLAN)=10.905 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0000 ----------------------- | Etotal =-107.228 grad(E)=0.813 E(BOND)=14.767 E(ANGL)=114.550 | | E(DIHE)=0.000 E(IMPR)=15.539 E(VDW )=-221.362 E(ELEC)=-156.881 | | E(CDIH)=12.817 E(NOE )=102.098 E(PLAN)=11.244 | ------------------------------------------------------------------------------- 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 $RMS_BOND set to 0.299944E-02 (real) X-PLOR>evaluate ($v_bond=$violations) EVALUATE: symbol $V_BOND set to 0.000000E+00 (real) X-PLOR>print threshold=5 angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. (A 10 C5' |A 10 C4' |A 10 C3' ) 122.765 115.500 7.265 7.859 488.878 Number of violations greater 5.000: 1 RMS deviation= 0.745 X-PLOR>evaluate ($rms_angl=$result) EVALUATE: symbol $RMS_ANGL set to 0.744821 (real) X-PLOR>evaluate ($v_angl=$violations) EVALUATE: symbol $V_ANGL set to 1.00000 (real) X-PLOR>print threshold=15 dihedrals CODDIH: dihedral type-based parameters retrieved (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 15.000: 0 X-PLOR>evaluate ($rms_dihe=$result) EVALUATE: symbol $RMS_DIHE set to 0.000000E+00 (real) X-PLOR>evaluate ($v_dihe=$violations) EVALUATE: symbol $V_DIHE set to 0.000000E+00 (real) X-PLOR>print threshold=5 impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 0 RMS deviation= 0.381 X-PLOR>evaluate ($rms_impr=$result) EVALUATE: symbol $RMS_IMPR set to 0.380885 (real) X-PLOR>evaluate ($v_impr=$violations) EVALUATE: symbol $V_IMPR set to 0.000000E+00 (real) X-PLOR>print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 100.000 AVERage=center POTEntial=square-well SQCOnstant= 1.000 SQEXponent= 2 SQOFfset= 0.000 ======================================== set-i-atoms A 9 URI H1' set-j-atoms A 10 CYT H2' R= 5.540 NOE= 4.00 (- 1.00/+ 1.00) Delta= -0.540 E(NOE)= 29.125 ======================================== set-i-atoms A 9 URI H1' set-j-atoms A 11 ADE H8 R= 4.245 NOE= 3.00 (- 1.00/+ 1.00) Delta= -0.245 E(NOE)= 5.999 ======================================== set-i-atoms A 9 URI H2' set-j-atoms A 11 ADE H8 R= 4.239 NOE= 3.00 (- 1.00/+ 1.00) Delta= -0.239 E(NOE)= 5.718 ======================================== set-i-atoms A 10 CYT H3' set-j-atoms A 11 ADE H8 R= 3.470 NOE= 2.40 (- 0.60/+ 0.60) Delta= -0.470 E(NOE)= 22.132 ======================================== set-i-atoms A 10 CYT H4' set-j-atoms A 11 ADE H8 R= 2.516 NOE= 4.00 (- 1.00/+ 1.00) Delta= 0.484 E(NOE)= 23.458 NOEPRI: RMS diff. = 0.033, #(violat.> 0.2)= 5 of 928 NOEs NOEPRI: RMS diff. class NIL = 0.033, #(viol.> 0.2)= 5 of 928 NOEs X-PLOR>evaluate ($rms_noe=$result) EVALUATE: symbol $RMS_NOE set to 0.331692E-01 (real) X-PLOR>evaluate ($v_noe=$violations) EVALUATE: symbol $V_NOE set to 5.00000 (real) X-PLOR>print threshold=5 cdih Total number of dihedral angle restraints= 203 overall scale = 800.0000 ======================================== A 10 CYT O5' A 10 CYT C5' A 10 CYT C4' A 10 CYT C3' Dihedral= 89.808 Energy= 0.010 C= 1.000 Equil= 54.000 Delta= -5.808 Range= 30.000 Exponent= 2 Number of dihedral angle restraints= 203 Number of violations greater than 5.000: 1 RMS deviation= 0.509 X-PLOR>evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.509005 (real) X-PLOR>evaluate ($v_cdih=$violations) EVALUATE: symbol $V_CDIH set to 1.00000 (real) X-PLOR> X-PLOR>set echo=off message=off end Energy: bond 14.7665, angle 114.55, dihedral 0, improper 15.5392, NOE 102.098, c-dihedral 12.817, planar 11.244, VdW -221.362, elec -156.881, total -107.228 RMSD: bond 2.99944E-03, angle 0.744821, dihedral 0, improper 0.380885, NOE 3.316923E-02, c-dihedral 0.509005 Violations: bond 0, angle 1, dihedral 0, improper 0, NOE 5, c-dihedral 1 X-PLOR> X-PLOR>write coordinates output=refine.pdb end ASSFIL: file /csb/pbm/0/dcs/ws/xplor/italy2/refine.pdb opened. X-PLOR> X-PLOR>stop CSTACK: size= 200000 used= 227 current= 0 HEAP: maximum use= 134448 current use= 0 X-PLOR: total CPU time= 2801.7700 s X-PLOR: entry time at 10:48:35 17-Aug-96 X-PLOR: exit time at 11:35:34 17-Aug-96