X-PLOR: V3.840 user: on: Alpha/OSF at: 17-Aug-96 23:43:53 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=6851.1096496582 SET> end ! Use 'xplor -s' X-PLOR> X-PLOR>set echo=off message=off end ! Normal use REMARKS FILENAME="/sgi/people/dcs/ws/xplor/italy2.4x/rsf.inp" REMARKS DATE:27-Apr-96 13:37:21 created by user: XPLOR: current counts (number in parenthesis is maximum) NATOM= 677(MAXA= 96000) NBOND= 728(MAXB= 96000) NTHETA= 1299(MAXT= 144000) NGRP= 218(MAXGRP= 96000) NPHI= 0(MAXP= 180000) NIMPHI= 461(MAXIMP= 96000) NDON= 68(MAXPAD= 24000) NACC= 105(MAXPAD= 24000) NNB= 63(MAXNB= 18000) NOE: allocating space for 1000 restraints. XREFIN: allocating space for 300 assignments. X-PLOR> X-PLOR>noe ! Parameters for NOE effective energy term. NOE> ceiling=1000 NOE> averaging * cent NOE> potential * square NOE> sqconstant * 1 NOE> sqexponent * 2 NOE> scale * 100 ! Constant NOE scale throughout the protocol. NOE>end X-PLOR> X-PLOR>parameter PARRDR> nbonds NBDSET> ctonnb=9.5 NBDSET> ctofnb=10.5 NBDSET> cutnb=11.5 NBDSET> tolerance=0.5 NBDSET> rdie NBDSET> switch NBDSET> vswitch NBDSET> end PARRDR>end X-PLOR> X-PLOR>restraints dihedral scale=800 end X-PLOR> X-PLOR>coordinates @dgsa.pdb ! END in PDB file ASSFIL: file /csb/pbm/0/dcs/ws/xplor/italy2/dgsa.pdb opened. COOR>REMARK 5 FILENAME="/csb/pbm/0/dcs/ws/xplor/italy2/dgsa.pdb" COOR>REMARK 5 DATE:17-Aug-96 18:28:32 created by user: COOR>ATOM 1 P GUA A 1 -6.375 9.627 2.659 1.00 0.00 A COOR>ATOM 2 O1P GUA A 1 -5.381 9.905 3.727 1.00 0.00 A X-PLOR> ! END in PDB file X-PLOR> X-PLOR>flags exclude * include bond angl dihe impr vdw elec noe cdih plan end X-PLOR> X-PLOR>! Intial minimization. X-PLOR> X-PLOR>minimize powell nstep=200 nprint=25 end POWELL: number of degrees of freedom= 2031 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 2090 exclusions and 1650 interactions(1-4) NBONDS: found 64769 intra-atom interactions --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-149.647 grad(E)=4.864 E(BOND)=10.007 E(ANGL)=94.694 | | E(DIHE)=0.000 E(IMPR)=17.866 E(VDW )=-240.076 E(ELEC)=-87.160 | | E(CDIH)=2.560 E(NOE )=42.340 E(PLAN)=10.121 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =-172.085 grad(E)=3.590 E(BOND)=8.613 E(ANGL)=89.155 | | E(DIHE)=0.000 E(IMPR)=14.119 E(VDW )=-254.421 E(ELEC)=-89.614 | | E(CDIH)=2.507 E(NOE )=45.348 E(PLAN)=12.208 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0000 ----------------------- | Etotal =-183.251 grad(E)=3.114 E(BOND)=6.799 E(ANGL)=84.503 | | E(DIHE)=0.000 E(IMPR)=15.555 E(VDW )=-255.589 E(ELEC)=-92.045 | | E(CDIH)=2.880 E(NOE )=42.368 E(PLAN)=12.277 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0001 ----------------------- | Etotal =-190.323 grad(E)=2.840 E(BOND)=7.895 E(ANGL)=87.228 | | E(DIHE)=0.000 E(IMPR)=15.842 E(VDW )=-258.482 E(ELEC)=-97.146 | | E(CDIH)=2.568 E(NOE )=39.601 E(PLAN)=12.172 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0000 ----------------------- | Etotal =-196.227 grad(E)=2.413 E(BOND)=8.001 E(ANGL)=89.005 | | E(DIHE)=0.000 E(IMPR)=15.604 E(VDW )=-261.201 E(ELEC)=-101.991 | | E(CDIH)=2.296 E(NOE )=39.770 E(PLAN)=12.289 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0001 ----------------------- | Etotal =-202.013 grad(E)=3.763 E(BOND)=8.181 E(ANGL)=88.808 | | E(DIHE)=0.000 E(IMPR)=15.903 E(VDW )=-262.047 E(ELEC)=-108.503 | | E(CDIH)=2.899 E(NOE )=39.934 E(PLAN)=12.812 | ------------------------------------------------------------------------------- %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.49 A apart NBONDS: found 64870 intra-atom interactions --------------- cycle= 175 ------ stepsize= 0.0000 ----------------------- | Etotal =-206.977 grad(E)=2.413 E(BOND)=7.761 E(ANGL)=86.895 | | E(DIHE)=0.000 E(IMPR)=15.451 E(VDW )=-260.867 E(ELEC)=-112.692 | | E(CDIH)=2.982 E(NOE )=40.247 E(PLAN)=13.248 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0001 ----------------------- | Etotal =-211.483 grad(E)=2.218 E(BOND)=7.518 E(ANGL)=84.964 | | E(DIHE)=0.000 E(IMPR)=16.067 E(VDW )=-261.760 E(ELEC)=-116.159 | | E(CDIH)=2.609 E(NOE )=41.570 E(PLAN)=13.708 | ------------------------------------------------------------------------------- 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= 460698011. ASSVEL: maxwell distribution CENMAS: Information about center of free masses position [A] : 0.05488 0.00616 0.03484 velocity [A/ps] : 0.02917 -0.19558 0.17086 ang. mom. [amu A/ps] : -2114.68630 -2558.90863 4922.82307 kin. ener. [Kcal/mol] : 0.55047 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.05488 0.00616 0.03484 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)=403.629 E(kin)=615.112 temperature=304.814 | | Etotal =-211.483 grad(E)=2.218 E(BOND)=7.518 E(ANGL)=84.964 | | E(DIHE)=0.000 E(IMPR)=16.067 E(VDW )=-261.760 E(ELEC)=-116.159 | | E(CDIH)=2.609 E(NOE )=41.570 E(PLAN)=13.708 | ------------------------------------------------------------------------------- NBONDS: found 64882 intra-atom interactions NBONDS: found 64909 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -O5' " only 1.48 A apart NBONDS: found 64938 intra-atom interactions NBONDS: found 64919 intra-atom interactions %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.45 A apart NBONDS: found 64918 intra-atom interactions %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.42 A apart NBONDS: found 64850 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.50 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.39 A apart NBONDS: found 64799 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.47 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.40 A apart NBONDS: found 64762 intra-atom interactions %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.45 A apart %atoms "A -14 -ADE -O5' " and "A -14 -ADE -H8 " only 1.50 A apart NBONDS: found 64684 intra-atom interactions %atoms "A -9 -URI -H4' " and "A -11 -ADE -H61 " only 1.50 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.49 A apart NBONDS: found 64620 intra-atom interactions %atoms "A -9 -URI -H4' " and "A -11 -ADE -H61 " only 1.50 A apart NBONDS: found 64549 intra-atom interactions NBONDS: found 64493 intra-atom interactions NBONDS: found 64450 intra-atom interactions WRITEC: CORD sets starting from step 200 are written every 200 steps WRITEC: where 677 atoms are "free" NBONDS: found 64444 intra-atom interactions NBONDS: found 64431 intra-atom interactions %atoms "A -14 -ADE -O5' " and "A -14 -ADE -H8 " only 1.49 A apart NBONDS: found 64429 intra-atom interactions NBONDS: found 64392 intra-atom interactions --------------- step= 250 at 0.12500 ps -------------------------------- | E(kin)+E(total)=966.809 E(kin)=564.729 temperature=279.847 | | Etotal =402.080 grad(E)=65.349 E(BOND)=220.192 E(ANGL)=370.728 | | E(DIHE)=0.000 E(IMPR)=95.590 E(VDW )=-257.025 E(ELEC)=-120.745 | | E(CDIH)=7.136 E(NOE )=68.714 E(PLAN)=17.489 | ------------------------------------------------------------------------------- %atoms "A -14 -ADE -O5' " and "A -14 -ADE -H8 " only 1.44 A apart NBONDS: found 64411 intra-atom interactions %atoms "A -14 -ADE -O5' " and "A -14 -ADE -H8 " only 1.45 A apart NBONDS: found 64417 intra-atom interactions %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.50 A apart NBONDS: found 64387 intra-atom interactions %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.49 A apart NBONDS: found 64426 intra-atom interactions %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.46 A apart NBONDS: found 64498 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.45 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.46 A apart NBONDS: found 64504 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.42 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.48 A apart NBONDS: found 64518 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.41 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.47 A apart NBONDS: found 64544 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.34 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.48 A apart NBONDS: found 64571 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.40 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.45 A apart NBONDS: found 64598 intra-atom interactions %atoms "A -9 -URI -O2' " and "A -10 -CYT -H3' " only 1.46 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.41 A apart NBONDS: found 64578 intra-atom interactions %atoms "A -9 -URI -O2' " and "A -10 -CYT -H3' " only 1.42 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.42 A apart NBONDS: found 64638 intra-atom interactions %atoms "A -9 -URI -O2' " and "A -10 -CYT -H3' " only 1.48 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.46 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.42 A apart NBONDS: found 64702 intra-atom interactions %atoms "A -9 -URI -O2' " and "A -10 -CYT -H3' " only 1.49 A apart %atoms "A -9 -URI -HO2'" and "A -10 -CYT -H3' " only 1.46 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.40 A apart NBONDS: found 64685 intra-atom interactions %atoms "A -9 -URI -O2' " and "A -10 -CYT -H3' " only 1.46 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.37 A apart NBONDS: found 64708 intra-atom interactions %atoms "A -9 -URI -O2' " and "A -10 -CYT -H3' " only 1.45 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.38 A apart NBONDS: found 64699 intra-atom interactions --------------- step= 500 at 0.25000 ps -------------------------------- | E(kin)+E(total)=970.336 E(kin)=595.080 temperature=294.887 | | Etotal =375.256 grad(E)=65.229 E(BOND)=203.936 E(ANGL)=343.339 | | E(DIHE)=0.000 E(IMPR)=99.742 E(VDW )=-240.155 E(ELEC)=-129.331 | | E(CDIH)=5.800 E(NOE )=72.505 E(PLAN)=19.418 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -O2' " and "A -10 -CYT -H3' " only 1.46 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.38 A apart NBONDS: found 64666 intra-atom interactions %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.37 A apart NBONDS: found 64640 intra-atom interactions %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.42 A apart NBONDS: found 64572 intra-atom interactions %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.44 A apart NBONDS: found 64537 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -H3' " only 1.48 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.46 A apart NBONDS: found 64504 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -H3' " only 1.49 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.48 A apart NBONDS: found 64498 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.41 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.47 A apart NBONDS: found 64512 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.32 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.49 A apart NBONDS: found 64457 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.39 A apart NBONDS: found 64430 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.34 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.49 A apart NBONDS: found 64484 intra-atom interactions --------------- step= 750 at 0.37500 ps -------------------------------- | E(kin)+E(total)=959.311 E(kin)=618.176 temperature=306.332 | | Etotal =341.135 grad(E)=62.245 E(BOND)=187.795 E(ANGL)=324.928 | | E(DIHE)=0.000 E(IMPR)=87.952 E(VDW )=-254.781 E(ELEC)=-121.967 | | E(CDIH)=8.184 E(NOE )=92.258 E(PLAN)=16.767 | ------------------------------------------------------------------------------- %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.41 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.48 A apart NBONDS: found 64509 intra-atom interactions %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.47 A apart NBONDS: found 64572 intra-atom interactions %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.45 A apart NBONDS: found 64610 intra-atom interactions NBONDS: found 64659 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.43 A apart NBONDS: found 64765 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.47 A apart NBONDS: found 64856 intra-atom interactions NBONDS: found 64916 intra-atom interactions NBONDS: found 64936 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.36 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.48 A apart NBONDS: found 64867 intra-atom interactions --------------- step= 1000 at 0.50000 ps -------------------------------- | E(kin)+E(total)=949.039 E(kin)=559.522 temperature=277.266 | | Etotal =389.517 grad(E)=65.513 E(BOND)=224.075 E(ANGL)=351.183 | | E(DIHE)=0.000 E(IMPR)=97.648 E(VDW )=-246.494 E(ELEC)=-134.028 | | E(CDIH)=2.730 E(NOE )=78.348 E(PLAN)=16.057 | ------------------------------------------------------------------------------- %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.47 A apart NBONDS: found 64765 intra-atom interactions NBONDS: found 64730 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.47 A apart NBONDS: found 64759 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.49 A apart NBONDS: found 64759 intra-atom interactions NBONDS: found 64736 intra-atom interactions NBONDS: found 64699 intra-atom interactions NBONDS: found 64696 intra-atom interactions --------------- step= 1250 at 0.62500 ps -------------------------------- | E(kin)+E(total)=932.680 E(kin)=608.950 temperature=301.760 | | Etotal =323.730 grad(E)=62.598 E(BOND)=189.047 E(ANGL)=341.996 | | E(DIHE)=0.000 E(IMPR)=89.380 E(VDW )=-253.813 E(ELEC)=-133.650 | | E(CDIH)=3.191 E(NOE )=70.984 E(PLAN)=16.595 | ------------------------------------------------------------------------------- NBONDS: found 64679 intra-atom interactions NBONDS: found 64801 intra-atom interactions NBONDS: found 64832 intra-atom interactions %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.45 A apart NBONDS: found 65096 intra-atom interactions %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.50 A apart NBONDS: found 65293 intra-atom interactions %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.47 A apart NBONDS: found 65436 intra-atom interactions %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.49 A apart NBONDS: found 65510 intra-atom interactions --------------- step= 1500 at 0.75000 ps -------------------------------- | E(kin)+E(total)=933.970 E(kin)=556.188 temperature=275.615 | | Etotal =377.781 grad(E)=68.230 E(BOND)=221.358 E(ANGL)=339.087 | | E(DIHE)=0.000 E(IMPR)=114.583 E(VDW )=-265.669 E(ELEC)=-147.374 | | E(CDIH)=1.988 E(NOE )=90.004 E(PLAN)=23.803 | ------------------------------------------------------------------------------- %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.48 A apart %atoms "A -14 -ADE -H2' " and "A -15 -CYT -O4' " only 1.49 A apart NBONDS: found 65586 intra-atom interactions %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.47 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.49 A apart %atoms "A -14 -ADE -H2' " and "A -15 -CYT -O4' " only 1.45 A apart NBONDS: found 65638 intra-atom interactions %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.50 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.48 A apart %atoms "A -14 -ADE -O5' " and "A -14 -ADE -H8 " only 1.47 A apart NBONDS: found 65754 intra-atom interactions %atoms "A -14 -ADE -O5' " and "A -14 -ADE -H8 " only 1.44 A apart NBONDS: found 65815 intra-atom interactions %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.43 A apart %atoms "A -14 -ADE -O5' " and "A -14 -ADE -H8 " only 1.42 A apart NBONDS: found 65848 intra-atom interactions %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.48 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.41 A apart %atoms "A -14 -ADE -O5' " and "A -14 -ADE -H8 " only 1.40 A apart NBONDS: found 65848 intra-atom interactions --------------- step= 1750 at 0.87500 ps -------------------------------- | E(kin)+E(total)=959.678 E(kin)=594.913 temperature=294.805 | | Etotal =364.765 grad(E)=65.991 E(BOND)=208.092 E(ANGL)=331.730 | | E(DIHE)=0.000 E(IMPR)=88.496 E(VDW )=-242.512 E(ELEC)=-140.220 | | E(CDIH)=2.887 E(NOE )=92.225 E(PLAN)=24.065 | ------------------------------------------------------------------------------- %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.37 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.43 A apart %atoms "A -14 -ADE -O5' " and "A -14 -ADE -H8 " only 1.46 A apart NBONDS: found 65896 intra-atom interactions %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.45 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.36 A apart NBONDS: found 65926 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.49 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.43 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.44 A apart NBONDS: found 65903 intra-atom interactions %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.42 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.37 A apart NBONDS: found 65980 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.46 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.37 A apart NBONDS: found 66054 intra-atom interactions %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.43 A apart NBONDS: found 66122 intra-atom interactions --------------- step= 2000 at 1.00000 ps -------------------------------- | E(kin)+E(total)=939.215 E(kin)=623.335 temperature=308.889 | | Etotal =315.880 grad(E)=63.091 E(BOND)=187.675 E(ANGL)=326.151 | | E(DIHE)=0.000 E(IMPR)=90.739 E(VDW )=-256.354 E(ELEC)=-147.492 | | E(CDIH)=3.192 E(NOE )=92.821 E(PLAN)=19.148 | ------------------------------------------------------------------------------- NBONDS: found 66193 intra-atom interactions NBONDS: found 66217 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -O5' " only 1.49 A apart NBONDS: found 66160 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -O5' " only 1.44 A apart NBONDS: found 66092 intra-atom interactions %atoms "A -8 -CYT -HO2'" and "A -9 -URI -H5' " only 1.48 A apart %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.44 A apart NBONDS: found 65987 intra-atom interactions NBONDS: found 65921 intra-atom interactions --------------- step= 2250 at 1.12500 ps -------------------------------- | E(kin)+E(total)=958.952 E(kin)=580.462 temperature=287.644 | | Etotal =378.490 grad(E)=66.728 E(BOND)=192.927 E(ANGL)=358.913 | | E(DIHE)=0.000 E(IMPR)=112.459 E(VDW )=-260.769 E(ELEC)=-137.532 | | E(CDIH)=3.262 E(NOE )=91.515 E(PLAN)=17.716 | ------------------------------------------------------------------------------- NBONDS: found 65897 intra-atom interactions %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.46 A apart NBONDS: found 65958 intra-atom interactions NBONDS: found 66023 intra-atom interactions %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.49 A apart NBONDS: found 66109 intra-atom interactions %atoms "A -9 -URI -O2' " and "A -10 -CYT -H3' " only 1.47 A apart %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.50 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.48 A apart NBONDS: found 66175 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.40 A apart NBONDS: found 66226 intra-atom interactions %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.42 A apart NBONDS: found 66313 intra-atom interactions --------------- step= 2500 at 1.25000 ps -------------------------------- | E(kin)+E(total)=963.877 E(kin)=595.393 temperature=295.042 | | Etotal =368.483 grad(E)=67.474 E(BOND)=198.496 E(ANGL)=358.462 | | E(DIHE)=0.000 E(IMPR)=101.259 E(VDW )=-247.088 E(ELEC)=-152.372 | | E(CDIH)=3.852 E(NOE )=88.515 E(PLAN)=17.359 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=949.892 E(kin)=603.363 temperature=298.992 | | Etotal =346.529 grad(E)=64.415 E(BOND)=200.412 E(ANGL)=334.567 | | E(DIHE)=0.000 E(IMPR)=94.668 E(VDW )=-251.299 E(ELEC)=-135.643 | | E(CDIH)=3.628 E(NOE )=80.797 E(PLAN)=19.400 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=38.691 E(kin)=21.517 temperature=10.663 | | Etotal =27.918 grad(E)=1.941 E(BOND)=12.287 E(ANGL)=15.285 | | E(DIHE)=0.000 E(IMPR)=8.205 E(VDW )=7.236 E(ELEC)=11.320 | | E(CDIH)=2.078 E(NOE )=10.057 E(PLAN)=2.625 | ------------------------------------------------------------------------------- %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.38 A apart NBONDS: found 66318 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -H3' " only 1.48 A apart %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.49 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.42 A apart NBONDS: found 66275 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.36 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.44 A apart NBONDS: found 66235 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.44 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.37 A apart NBONDS: found 66200 intra-atom interactions %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.46 A apart NBONDS: found 66154 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.42 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.48 A apart NBONDS: found 66138 intra-atom interactions %atoms "A -8 -CYT -HO2'" and "A -9 -URI -H5' " only 1.50 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.43 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.39 A apart NBONDS: found 66142 intra-atom interactions --------------- step= 2750 at 1.37500 ps -------------------------------- | E(kin)+E(total)=971.377 E(kin)=615.415 temperature=304.964 | | Etotal =355.963 grad(E)=64.661 E(BOND)=216.764 E(ANGL)=335.583 | | E(DIHE)=0.000 E(IMPR)=89.116 E(VDW )=-241.140 E(ELEC)=-142.467 | | E(CDIH)=4.383 E(NOE )=77.749 E(PLAN)=15.975 | ------------------------------------------------------------------------------- %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.50 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.37 A apart NBONDS: found 66183 intra-atom interactions %atoms "A -9 -URI -H5''" and "A -11 -ADE -H61 " only 1.47 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.47 A apart NBONDS: found 66129 intra-atom interactions %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.46 A apart NBONDS: found 66114 intra-atom interactions %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.37 A apart %atoms "A -14 -ADE -O5' " and "A -14 -ADE -H8 " only 1.50 A apart NBONDS: found 66084 intra-atom interactions %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.45 A apart %atoms "A -14 -ADE -O5' " and "A -14 -ADE -H8 " only 1.44 A apart NBONDS: found 66040 intra-atom interactions %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.44 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.48 A apart NBONDS: found 66046 intra-atom interactions --------------- step= 3000 at 1.50000 ps -------------------------------- | E(kin)+E(total)=965.461 E(kin)=612.159 temperature=303.350 | | Etotal =353.302 grad(E)=63.905 E(BOND)=207.776 E(ANGL)=346.783 | | E(DIHE)=0.000 E(IMPR)=89.129 E(VDW )=-239.148 E(ELEC)=-145.315 | | E(CDIH)=1.940 E(NOE )=75.825 E(PLAN)=16.312 | ------------------------------------------------------------------------------- %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.36 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.39 A apart %atoms "A -14 -ADE -O5' " and "A -14 -ADE -H8 " only 1.50 A apart NBONDS: found 66018 intra-atom interactions %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.47 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.46 A apart %atoms "A -14 -ADE -O5' " and "A -14 -ADE -H8 " only 1.46 A apart NBONDS: found 66022 intra-atom interactions %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.44 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.46 A apart %atoms "A -14 -ADE -O5' " and "A -14 -ADE -H8 " only 1.45 A apart NBONDS: found 65994 intra-atom interactions %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.43 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.49 A apart NBONDS: found 65951 intra-atom interactions %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.40 A apart NBONDS: found 65931 intra-atom interactions NBONDS: found 65840 intra-atom interactions %atoms "A -8 -CYT -HO2'" and "A -9 -URI -H5' " only 1.48 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.49 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.48 A apart NBONDS: found 65678 intra-atom interactions %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.47 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.44 A apart NBONDS: found 65494 intra-atom interactions --------------- step= 3250 at 1.62500 ps -------------------------------- | E(kin)+E(total)=947.889 E(kin)=605.737 temperature=300.168 | | Etotal =342.152 grad(E)=65.315 E(BOND)=205.706 E(ANGL)=334.448 | | E(DIHE)=0.000 E(IMPR)=97.988 E(VDW )=-250.203 E(ELEC)=-146.142 | | E(CDIH)=2.961 E(NOE )=80.137 E(PLAN)=17.257 | ------------------------------------------------------------------------------- %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.49 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.45 A apart NBONDS: found 65402 intra-atom interactions %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.38 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.47 A apart NBONDS: found 65270 intra-atom interactions %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.38 A apart NBONDS: found 65218 intra-atom interactions %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.36 A apart NBONDS: found 65203 intra-atom interactions %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.33 A apart NBONDS: found 65169 intra-atom interactions %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.39 A apart NBONDS: found 65121 intra-atom interactions %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.41 A apart NBONDS: found 65082 intra-atom interactions %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.47 A apart NBONDS: found 65046 intra-atom interactions --------------- step= 3500 at 1.75000 ps -------------------------------- | E(kin)+E(total)=956.005 E(kin)=598.686 temperature=296.674 | | Etotal =357.318 grad(E)=65.909 E(BOND)=189.051 E(ANGL)=340.155 | | E(DIHE)=0.000 E(IMPR)=103.770 E(VDW )=-257.137 E(ELEC)=-131.884 | | E(CDIH)=4.325 E(NOE )=90.186 E(PLAN)=18.853 | ------------------------------------------------------------------------------- %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.46 A apart NBONDS: found 65017 intra-atom interactions %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.50 A apart NBONDS: found 64963 intra-atom interactions NBONDS: found 64886 intra-atom interactions NBONDS: found 64870 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.38 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.47 A apart NBONDS: found 64787 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.47 A apart NBONDS: found 64652 intra-atom interactions NBONDS: found 64563 intra-atom interactions --------------- step= 3750 at 1.87500 ps -------------------------------- | E(kin)+E(total)=960.653 E(kin)=617.022 temperature=305.760 | | Etotal =343.632 grad(E)=63.725 E(BOND)=202.979 E(ANGL)=349.814 | | E(DIHE)=0.000 E(IMPR)=89.472 E(VDW )=-256.303 E(ELEC)=-138.851 | | E(CDIH)=5.241 E(NOE )=71.827 E(PLAN)=19.454 | ------------------------------------------------------------------------------- %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.48 A apart NBONDS: found 64486 intra-atom interactions %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.38 A apart NBONDS: found 64450 intra-atom interactions %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.42 A apart NBONDS: found 64400 intra-atom interactions NBONDS: found 64427 intra-atom interactions %atoms "A -8 -CYT -HO2'" and "A -9 -URI -H5' " only 1.47 A apart %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.37 A apart NBONDS: found 64477 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.38 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.49 A apart NBONDS: found 64503 intra-atom interactions NBONDS: found 64571 intra-atom interactions --------------- step= 4000 at 2.00000 ps -------------------------------- | E(kin)+E(total)=964.037 E(kin)=594.067 temperature=294.385 | | Etotal =369.970 grad(E)=66.309 E(BOND)=214.412 E(ANGL)=340.130 | | E(DIHE)=0.000 E(IMPR)=88.631 E(VDW )=-256.569 E(ELEC)=-125.581 | | E(CDIH)=3.877 E(NOE )=84.770 E(PLAN)=20.298 | ------------------------------------------------------------------------------- NBONDS: found 64626 intra-atom interactions %atoms "A -8 -CYT -HO2'" and "A -9 -URI -H5' " only 1.46 A apart NBONDS: found 64695 intra-atom interactions NBONDS: found 64746 intra-atom interactions NBONDS: found 64883 intra-atom interactions %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.40 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.48 A apart NBONDS: found 65095 intra-atom interactions %atoms "A -8 -CYT -HO2'" and "A -9 -URI -H5' " only 1.40 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.42 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.45 A apart NBONDS: found 65143 intra-atom interactions --------------- step= 4250 at 2.12500 ps -------------------------------- | E(kin)+E(total)=953.315 E(kin)=574.449 temperature=284.664 | | Etotal =378.866 grad(E)=65.570 E(BOND)=206.829 E(ANGL)=349.520 | | E(DIHE)=0.000 E(IMPR)=100.267 E(VDW )=-241.651 E(ELEC)=-132.534 | | E(CDIH)=1.117 E(NOE )=77.810 E(PLAN)=17.508 | ------------------------------------------------------------------------------- %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.47 A apart NBONDS: found 65200 intra-atom interactions %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.46 A apart NBONDS: found 65243 intra-atom interactions NBONDS: found 65264 intra-atom interactions NBONDS: found 65240 intra-atom interactions %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.49 A apart NBONDS: found 65208 intra-atom interactions %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.43 A apart NBONDS: found 65197 intra-atom interactions %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.41 A apart NBONDS: found 65245 intra-atom interactions --------------- step= 4500 at 2.25000 ps -------------------------------- | E(kin)+E(total)=969.820 E(kin)=618.907 temperature=306.695 | | Etotal =350.912 grad(E)=62.966 E(BOND)=212.241 E(ANGL)=329.458 | | E(DIHE)=0.000 E(IMPR)=96.068 E(VDW )=-243.563 E(ELEC)=-130.697 | | E(CDIH)=3.592 E(NOE )=64.018 E(PLAN)=19.795 | ------------------------------------------------------------------------------- %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.40 A apart NBONDS: found 65249 intra-atom interactions %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.42 A apart NBONDS: found 65320 intra-atom interactions %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.46 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.42 A apart NBONDS: found 65370 intra-atom interactions %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.41 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.39 A apart NBONDS: found 65408 intra-atom interactions %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.49 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.38 A apart NBONDS: found 65440 intra-atom interactions %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.41 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.42 A apart NBONDS: found 65435 intra-atom interactions %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.40 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.42 A apart NBONDS: found 65470 intra-atom interactions --------------- step= 4750 at 2.37500 ps -------------------------------- | E(kin)+E(total)=964.740 E(kin)=588.441 temperature=291.597 | | Etotal =376.299 grad(E)=66.624 E(BOND)=217.848 E(ANGL)=330.771 | | E(DIHE)=0.000 E(IMPR)=103.833 E(VDW )=-236.485 E(ELEC)=-138.813 | | E(CDIH)=3.282 E(NOE )=75.953 E(PLAN)=19.909 | ------------------------------------------------------------------------------- %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.41 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.40 A apart NBONDS: found 65466 intra-atom interactions %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.44 A apart NBONDS: found 65374 intra-atom interactions %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.45 A apart %atoms "A -14 -ADE -O5' " and "A -14 -ADE -H8 " only 1.48 A apart NBONDS: found 65272 intra-atom interactions %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.48 A apart NBONDS: found 65199 intra-atom interactions %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.44 A apart NBONDS: found 65089 intra-atom interactions %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.47 A apart NBONDS: found 64964 intra-atom interactions %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.49 A apart NBONDS: found 64748 intra-atom interactions --------------- step= 5000 at 2.50000 ps -------------------------------- | E(kin)+E(total)=944.808 E(kin)=606.431 temperature=300.512 | | Etotal =338.377 grad(E)=67.485 E(BOND)=219.066 E(ANGL)=320.725 | | E(DIHE)=0.000 E(IMPR)=101.708 E(VDW )=-264.014 E(ELEC)=-141.700 | | E(CDIH)=1.775 E(NOE )=86.037 E(PLAN)=14.781 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=958.360 E(kin)=605.562 temperature=300.081 | | Etotal =352.798 grad(E)=65.441 E(BOND)=205.884 E(ANGL)=336.652 | | E(DIHE)=0.000 E(IMPR)=94.527 E(VDW )=-248.211 E(ELEC)=-137.234 | | E(CDIH)=3.420 E(NOE )=79.879 E(PLAN)=17.881 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=10.683 E(kin)=12.468 temperature=6.178 | | Etotal =15.990 grad(E)=1.375 E(BOND)=9.827 E(ANGL)=11.457 | | E(DIHE)=0.000 E(IMPR)=6.887 E(VDW )=8.071 E(ELEC)=6.698 | | E(CDIH)=1.905 E(NOE )=9.601 E(PLAN)=1.864 | ------------------------------------------------------------------------------- --------------- averages for last 5000 steps ----------------------------- | E(kin)+E(total)=954.126 E(kin)=604.463 temperature=299.537 | | Etotal =349.663 grad(E)=64.928 E(BOND)=203.148 E(ANGL)=335.609 | | E(DIHE)=0.000 E(IMPR)=94.598 E(VDW )=-249.755 E(ELEC)=-136.439 | | E(CDIH)=3.524 E(NOE )=80.338 E(PLAN)=18.640 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 5000 steps ----------------------- | E(kin)+E(total)=28.696 E(kin)=17.619 temperature=8.731 | | Etotal =22.965 grad(E)=1.759 E(BOND)=11.457 E(ANGL)=13.547 | | E(DIHE)=0.000 E(IMPR)=7.575 E(VDW )=7.819 E(ELEC)=9.334 | | E(CDIH)=1.996 E(NOE )=9.842 E(PLAN)=2.400 | ------------------------------------------------------------------------------- NBONDS: found 64619 intra-atom interactions NBONDS: found 64568 intra-atom interactions %atoms "A -9 -URI -H5''" and "A -11 -ADE -H61 " only 1.49 A apart %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.39 A apart NBONDS: found 64524 intra-atom interactions NBONDS: found 64526 intra-atom interactions NBONDS: found 64506 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.41 A apart NBONDS: found 64515 intra-atom interactions --------------- step= 5250 at 2.62500 ps -------------------------------- | E(kin)+E(total)=951.809 E(kin)=626.445 temperature=310.430 | | Etotal =325.364 grad(E)=66.063 E(BOND)=206.455 E(ANGL)=320.499 | | E(DIHE)=0.000 E(IMPR)=90.900 E(VDW )=-247.835 E(ELEC)=-144.622 | | E(CDIH)=2.915 E(NOE )=76.258 E(PLAN)=20.794 | ------------------------------------------------------------------------------- NBONDS: found 64564 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.38 A apart %atoms "A -14 -ADE -O5' " and "A -14 -ADE -H8 " only 1.49 A apart NBONDS: found 64604 intra-atom interactions %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.46 A apart NBONDS: found 64640 intra-atom interactions %atoms "A -8 -CYT -HO2'" and "A -9 -URI -H5' " only 1.49 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.45 A apart NBONDS: found 64777 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.39 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.49 A apart NBONDS: found 64906 intra-atom interactions %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.49 A apart NBONDS: found 65014 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.42 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.49 A apart NBONDS: found 65063 intra-atom interactions --------------- step= 5500 at 2.75000 ps -------------------------------- | E(kin)+E(total)=951.193 E(kin)=610.309 temperature=302.434 | | Etotal =340.883 grad(E)=64.379 E(BOND)=209.717 E(ANGL)=341.499 | | E(DIHE)=0.000 E(IMPR)=90.213 E(VDW )=-249.396 E(ELEC)=-149.847 | | E(CDIH)=2.760 E(NOE )=76.532 E(PLAN)=19.405 | ------------------------------------------------------------------------------- %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.38 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.47 A apart NBONDS: found 65082 intra-atom interactions %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.44 A apart NBONDS: found 65061 intra-atom interactions %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.41 A apart NBONDS: found 65035 intra-atom interactions %atoms "A -8 -CYT -HO2'" and "A -9 -URI -H5' " only 1.46 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.43 A apart NBONDS: found 65041 intra-atom interactions %atoms "A -8 -CYT -HO2'" and "A -9 -URI -H5' " only 1.49 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.45 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.41 A apart NBONDS: found 65068 intra-atom interactions %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.44 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.38 A apart NBONDS: found 65044 intra-atom interactions %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.47 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.45 A apart NBONDS: found 65060 intra-atom interactions %atoms "A -9 -URI -H5''" and "A -11 -ADE -H61 " only 1.49 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.43 A apart NBONDS: found 65008 intra-atom interactions --------------- step= 5750 at 2.87500 ps -------------------------------- | E(kin)+E(total)=959.300 E(kin)=606.212 temperature=300.404 | | Etotal =353.088 grad(E)=66.711 E(BOND)=206.407 E(ANGL)=332.702 | | E(DIHE)=0.000 E(IMPR)=90.317 E(VDW )=-252.165 E(ELEC)=-130.800 | | E(CDIH)=2.464 E(NOE )=81.283 E(PLAN)=22.881 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -H5''" and "A -11 -ADE -H61 " only 1.45 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.45 A apart NBONDS: found 65106 intra-atom interactions %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.48 A apart NBONDS: found 65193 intra-atom interactions %atoms "A -9 -URI -H5''" and "A -11 -ADE -H61 " only 1.41 A apart %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.43 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.38 A apart %atoms "A -14 -ADE -O5' " and "A -14 -ADE -H8 " only 1.44 A apart NBONDS: found 65281 intra-atom interactions %atoms "A -9 -URI -H5''" and "A -11 -ADE -H61 " only 1.41 A apart %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.33 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.44 A apart %atoms "A -14 -ADE -O5' " and "A -14 -ADE -H8 " only 1.44 A apart NBONDS: found 65346 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.36 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.46 A apart NBONDS: found 65405 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.34 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.40 A apart NBONDS: found 65466 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.35 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.41 A apart NBONDS: found 65447 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.38 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.44 A apart NBONDS: found 65573 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.47 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.50 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.38 A apart NBONDS: found 65631 intra-atom interactions %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.45 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.44 A apart NBONDS: found 65799 intra-atom interactions --------------- step= 6000 at 3.00000 ps -------------------------------- | E(kin)+E(total)=958.159 E(kin)=598.192 temperature=296.429 | | Etotal =359.968 grad(E)=65.093 E(BOND)=216.206 E(ANGL)=329.025 | | E(DIHE)=0.000 E(IMPR)=90.497 E(VDW )=-244.710 E(ELEC)=-125.472 | | E(CDIH)=8.047 E(NOE )=70.173 E(PLAN)=16.202 | ------------------------------------------------------------------------------- %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.44 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.44 A apart NBONDS: found 65947 intra-atom interactions %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.46 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.38 A apart NBONDS: found 66006 intra-atom interactions %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.38 A apart NBONDS: found 66114 intra-atom interactions %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.49 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.38 A apart NBONDS: found 66213 intra-atom interactions %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.35 A apart NBONDS: found 66189 intra-atom interactions %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.40 A apart NBONDS: found 66111 intra-atom interactions %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.32 A apart NBONDS: found 66067 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.40 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.46 A apart NBONDS: found 65938 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.40 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.41 A apart %atoms "A -14 -ADE -O5' " and "A -14 -ADE -H8 " only 1.48 A apart NBONDS: found 65884 intra-atom interactions --------------- step= 6250 at 3.12500 ps -------------------------------- | E(kin)+E(total)=962.413 E(kin)=598.724 temperature=296.693 | | Etotal =363.688 grad(E)=67.998 E(BOND)=210.120 E(ANGL)=342.537 | | E(DIHE)=0.000 E(IMPR)=98.373 E(VDW )=-248.305 E(ELEC)=-133.488 | | E(CDIH)=2.367 E(NOE )=70.436 E(PLAN)=21.647 | ------------------------------------------------------------------------------- %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.43 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.50 A apart NBONDS: found 65769 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.47 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.50 A apart %atoms "A -14 -ADE -O5' " and "A -14 -ADE -H8 " only 1.46 A apart NBONDS: found 65699 intra-atom interactions %atoms "A -14 -ADE -O5' " and "A -14 -ADE -H8 " only 1.43 A apart NBONDS: found 65638 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.50 A apart %atoms "A -14 -ADE -O5' " and "A -14 -ADE -H8 " only 1.43 A apart NBONDS: found 65575 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.49 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.50 A apart %atoms "A -14 -ADE -O5' " and "A -14 -ADE -H8 " only 1.48 A apart NBONDS: found 65534 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.45 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.48 A apart %atoms "A -14 -ADE -O5' " and "A -14 -ADE -H8 " only 1.50 A apart NBONDS: found 65512 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.46 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.46 A apart NBONDS: found 65500 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.39 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.41 A apart NBONDS: found 65518 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.42 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.49 A apart NBONDS: found 65523 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.49 A apart NBONDS: found 65553 intra-atom interactions --------------- step= 6500 at 3.25000 ps -------------------------------- | E(kin)+E(total)=958.880 E(kin)=592.278 temperature=293.499 | | Etotal =366.602 grad(E)=66.927 E(BOND)=212.709 E(ANGL)=362.205 | | E(DIHE)=0.000 E(IMPR)=93.994 E(VDW )=-259.395 E(ELEC)=-136.445 | | E(CDIH)=0.319 E(NOE )=76.068 E(PLAN)=17.146 | ------------------------------------------------------------------------------- NBONDS: found 65550 intra-atom interactions NBONDS: found 65470 intra-atom interactions NBONDS: found 65463 intra-atom interactions NBONDS: found 65467 intra-atom interactions NBONDS: found 65412 intra-atom interactions NBONDS: found 65351 intra-atom interactions NBONDS: found 65312 intra-atom interactions --------------- step= 6750 at 3.37500 ps -------------------------------- | E(kin)+E(total)=937.873 E(kin)=606.694 temperature=300.642 | | Etotal =331.179 grad(E)=66.142 E(BOND)=215.804 E(ANGL)=329.526 | | E(DIHE)=0.000 E(IMPR)=91.031 E(VDW )=-259.025 E(ELEC)=-136.522 | | E(CDIH)=5.912 E(NOE )=64.317 E(PLAN)=20.136 | ------------------------------------------------------------------------------- NBONDS: found 65233 intra-atom interactions %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.50 A apart NBONDS: found 65159 intra-atom interactions %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.48 A apart NBONDS: found 65141 intra-atom interactions NBONDS: found 65092 intra-atom interactions %atoms "A -9 -URI -H5''" and "A -11 -ADE -H61 " only 1.47 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.49 A apart NBONDS: found 65093 intra-atom interactions NBONDS: found 65139 intra-atom interactions %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.47 A apart NBONDS: found 65200 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.42 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.47 A apart NBONDS: found 65194 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.34 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.47 A apart NBONDS: found 65242 intra-atom interactions --------------- step= 7000 at 3.50000 ps -------------------------------- | E(kin)+E(total)=948.339 E(kin)=622.355 temperature=308.403 | | Etotal =325.984 grad(E)=65.446 E(BOND)=211.392 E(ANGL)=331.328 | | E(DIHE)=0.000 E(IMPR)=89.128 E(VDW )=-256.344 E(ELEC)=-142.726 | | E(CDIH)=1.443 E(NOE )=73.679 E(PLAN)=18.084 | ------------------------------------------------------------------------------- %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.43 A apart NBONDS: found 65349 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.37 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.48 A apart NBONDS: found 65473 intra-atom interactions %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.46 A apart NBONDS: found 65614 intra-atom interactions %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.40 A apart NBONDS: found 65645 intra-atom interactions %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.45 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.40 A apart NBONDS: found 65704 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.39 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.45 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.42 A apart NBONDS: found 65704 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.40 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.50 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.40 A apart NBONDS: found 65653 intra-atom interactions %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.45 A apart NBONDS: found 65611 intra-atom interactions --------------- step= 7250 at 3.62500 ps -------------------------------- | E(kin)+E(total)=962.056 E(kin)=626.168 temperature=310.293 | | Etotal =335.888 grad(E)=65.618 E(BOND)=203.498 E(ANGL)=323.995 | | E(DIHE)=0.000 E(IMPR)=98.869 E(VDW )=-248.848 E(ELEC)=-139.302 | | E(CDIH)=2.744 E(NOE )=73.499 E(PLAN)=21.432 | ------------------------------------------------------------------------------- %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.48 A apart %atoms "A -14 -ADE -O5' " and "A -14 -ADE -H8 " only 1.49 A apart NBONDS: found 65611 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -O5' " only 1.50 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.39 A apart NBONDS: found 65666 intra-atom interactions %atoms "A -9 -URI -H5''" and "A -11 -ADE -H61 " only 1.46 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.43 A apart %atoms "A -14 -ADE -O5' " and "A -14 -ADE -H8 " only 1.43 A apart NBONDS: found 65655 intra-atom interactions %atoms "A -9 -URI -H5''" and "A -11 -ADE -H61 " only 1.47 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.45 A apart %atoms "A -14 -ADE -O5' " and "A -14 -ADE -H8 " only 1.49 A apart NBONDS: found 65655 intra-atom interactions %atoms "A -9 -URI -H5''" and "A -11 -ADE -H61 " only 1.43 A apart %atoms "A -9 -URI -HO2'" and "A -10 -CYT -O5' " only 1.49 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.45 A apart %atoms "A -14 -ADE -O5' " and "A -14 -ADE -H8 " only 1.49 A apart NBONDS: found 65670 intra-atom interactions %atoms "A -9 -URI -H5''" and "A -11 -ADE -H61 " only 1.42 A apart %atoms "A -9 -URI -HO2'" and "A -10 -CYT -O5' " only 1.42 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.44 A apart NBONDS: found 65738 intra-atom interactions %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.41 A apart NBONDS: found 65811 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.35 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.44 A apart NBONDS: found 65803 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.42 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.43 A apart NBONDS: found 65858 intra-atom interactions --------------- step= 7500 at 3.75000 ps -------------------------------- | E(kin)+E(total)=955.253 E(kin)=608.731 temperature=301.652 | | Etotal =346.522 grad(E)=64.073 E(BOND)=201.230 E(ANGL)=326.036 | | E(DIHE)=0.000 E(IMPR)=108.693 E(VDW )=-251.135 E(ELEC)=-138.886 | | E(CDIH)=2.097 E(NOE )=77.452 E(PLAN)=21.035 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=955.978 E(kin)=605.423 temperature=300.013 | | Etotal =350.555 grad(E)=66.260 E(BOND)=209.115 E(ANGL)=337.269 | | E(DIHE)=0.000 E(IMPR)=94.744 E(VDW )=-250.340 E(ELEC)=-137.911 | | E(CDIH)=3.409 E(NOE )=74.115 E(PLAN)=20.155 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=11.320 E(kin)=12.411 temperature=6.150 | | Etotal =16.369 grad(E)=1.411 E(BOND)=9.592 E(ANGL)=11.418 | | E(DIHE)=0.000 E(IMPR)=7.039 E(VDW )=6.492 E(ELEC)=5.433 | | E(CDIH)=1.787 E(NOE )=7.367 E(PLAN)=2.808 | ------------------------------------------------------------------------------- --------------- averages for last 7500 steps ----------------------------- | E(kin)+E(total)=954.744 E(kin)=604.783 temperature=299.695 | | Etotal =349.961 grad(E)=65.372 E(BOND)=205.137 E(ANGL)=336.162 | | E(DIHE)=0.000 E(IMPR)=94.647 E(VDW )=-249.950 E(ELEC)=-136.930 | | E(CDIH)=3.486 E(NOE )=78.264 E(PLAN)=19.145 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 7500 steps ----------------------- | E(kin)+E(total)=24.341 E(kin)=16.078 temperature=7.967 | | Etotal =21.002 grad(E)=1.766 E(BOND)=11.229 E(ANGL)=12.901 | | E(DIHE)=0.000 E(IMPR)=7.401 E(VDW )=7.408 E(ELEC)=8.271 | | E(CDIH)=1.930 E(NOE )=9.554 E(PLAN)=2.642 | ------------------------------------------------------------------------------- %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.46 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.48 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.43 A apart NBONDS: found 65871 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.36 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.49 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.42 A apart NBONDS: found 65905 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.38 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.48 A apart NBONDS: found 65895 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.43 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.50 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.45 A apart NBONDS: found 65909 intra-atom interactions %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.45 A apart NBONDS: found 65971 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.48 A apart NBONDS: found 65915 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.48 A apart NBONDS: found 65921 intra-atom interactions NBONDS: found 65925 intra-atom interactions NBONDS: found 65838 intra-atom interactions --------------- step= 7750 at 3.87500 ps -------------------------------- | E(kin)+E(total)=974.713 E(kin)=608.932 temperature=301.752 | | Etotal =365.781 grad(E)=65.717 E(BOND)=193.489 E(ANGL)=352.882 | | E(DIHE)=0.000 E(IMPR)=95.806 E(VDW )=-254.468 E(ELEC)=-129.253 | | E(CDIH)=3.198 E(NOE )=86.320 E(PLAN)=17.807 | ------------------------------------------------------------------------------- NBONDS: found 65787 intra-atom interactions NBONDS: found 65741 intra-atom interactions NBONDS: found 65727 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.47 A apart NBONDS: found 65681 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.44 A apart %atoms "A -14 -ADE -O5' " and "A -14 -ADE -H8 " only 1.44 A apart NBONDS: found 65627 intra-atom interactions %atoms "A -14 -ADE -O5' " and "A -14 -ADE -H8 " only 1.44 A apart NBONDS: found 65493 intra-atom interactions %atoms "A -14 -ADE -O5' " and "A -14 -ADE -H8 " only 1.45 A apart NBONDS: found 65431 intra-atom interactions %atoms "A -14 -ADE -O5' " and "A -14 -ADE -H8 " only 1.42 A apart NBONDS: found 65424 intra-atom interactions --------------- step= 8000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=960.676 E(kin)=618.049 temperature=306.269 | | Etotal =342.627 grad(E)=66.017 E(BOND)=210.382 E(ANGL)=341.815 | | E(DIHE)=0.000 E(IMPR)=82.443 E(VDW )=-250.827 E(ELEC)=-132.444 | | E(CDIH)=5.280 E(NOE )=68.214 E(PLAN)=17.764 | ------------------------------------------------------------------------------- %atoms "A -14 -ADE -O5' " and "A -14 -ADE -H8 " only 1.48 A apart NBONDS: found 65362 intra-atom interactions %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.48 A apart NBONDS: found 65295 intra-atom interactions NBONDS: found 65196 intra-atom interactions %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.49 A apart NBONDS: found 65106 intra-atom interactions NBONDS: found 65142 intra-atom interactions %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.46 A apart NBONDS: found 65084 intra-atom interactions %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.45 A apart NBONDS: found 65047 intra-atom interactions %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.41 A apart NBONDS: found 65046 intra-atom interactions --------------- step= 8250 at 4.12500 ps -------------------------------- | E(kin)+E(total)=957.886 E(kin)=597.256 temperature=295.965 | | Etotal =360.630 grad(E)=67.254 E(BOND)=208.877 E(ANGL)=339.247 | | E(DIHE)=0.000 E(IMPR)=105.863 E(VDW )=-249.198 E(ELEC)=-142.427 | | E(CDIH)=3.746 E(NOE )=71.698 E(PLAN)=22.825 | ------------------------------------------------------------------------------- %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.42 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.37 A apart NBONDS: found 65028 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.38 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.40 A apart NBONDS: found 65049 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.39 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.48 A apart NBONDS: found 65062 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.40 A apart NBONDS: found 64977 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.40 A apart NBONDS: found 64939 intra-atom interactions NBONDS: found 64942 intra-atom interactions %atoms "A -14 -ADE -O5' " and "A -14 -ADE -H8 " only 1.47 A apart NBONDS: found 64944 intra-atom interactions %atoms "A -14 -ADE -O5' " and "A -14 -ADE -H8 " only 1.40 A apart NBONDS: found 64942 intra-atom interactions --------------- step= 8500 at 4.25000 ps -------------------------------- | E(kin)+E(total)=954.923 E(kin)=604.536 temperature=299.573 | | Etotal =350.387 grad(E)=64.986 E(BOND)=210.581 E(ANGL)=331.464 | | E(DIHE)=0.000 E(IMPR)=100.384 E(VDW )=-237.856 E(ELEC)=-152.174 | | E(CDIH)=5.302 E(NOE )=73.180 E(PLAN)=19.506 | ------------------------------------------------------------------------------- %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.40 A apart %atoms "A -14 -ADE -O5' " and "A -14 -ADE -H8 " only 1.43 A apart NBONDS: found 64864 intra-atom interactions %atoms "A -14 -ADE -O5' " and "A -14 -ADE -H8 " only 1.50 A apart NBONDS: found 64798 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -O5' " only 1.47 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.47 A apart %atoms "A -14 -ADE -O5' " and "A -14 -ADE -H8 " only 1.50 A apart NBONDS: found 64685 intra-atom interactions %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.49 A apart NBONDS: found 64642 intra-atom interactions NBONDS: found 64612 intra-atom interactions %atoms "A -9 -URI -H5''" and "A -11 -ADE -H61 " only 1.49 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.48 A apart NBONDS: found 64595 intra-atom interactions %atoms "A -9 -URI -H5''" and "A -11 -ADE -H61 " only 1.40 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.49 A apart NBONDS: found 64567 intra-atom interactions %atoms "A -9 -URI -H5''" and "A -11 -ADE -H61 " only 1.46 A apart NBONDS: found 64553 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.45 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.48 A apart NBONDS: found 64587 intra-atom interactions %atoms "A -9 -URI -H5''" and "A -11 -ADE -H61 " only 1.48 A apart %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.43 A apart NBONDS: found 64704 intra-atom interactions --------------- step= 8750 at 4.37500 ps -------------------------------- | E(kin)+E(total)=938.419 E(kin)=612.361 temperature=303.451 | | Etotal =326.058 grad(E)=66.127 E(BOND)=201.355 E(ANGL)=341.341 | | E(DIHE)=0.000 E(IMPR)=83.558 E(VDW )=-260.966 E(ELEC)=-144.552 | | E(CDIH)=2.409 E(NOE )=82.689 E(PLAN)=20.225 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -H5''" and "A -11 -ADE -H61 " only 1.48 A apart %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.43 A apart NBONDS: found 64807 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.43 A apart NBONDS: found 64935 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.26 A apart NBONDS: found 65031 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.44 A apart NBONDS: found 65131 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.42 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.48 A apart NBONDS: found 65243 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.50 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.46 A apart NBONDS: found 65325 intra-atom interactions %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.44 A apart NBONDS: found 65356 intra-atom interactions %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.42 A apart NBONDS: found 65405 intra-atom interactions %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.41 A apart NBONDS: found 65407 intra-atom interactions --------------- step= 9000 at 4.50000 ps -------------------------------- | E(kin)+E(total)=952.684 E(kin)=607.759 temperature=301.170 | | Etotal =344.925 grad(E)=65.714 E(BOND)=205.135 E(ANGL)=340.286 | | E(DIHE)=0.000 E(IMPR)=91.609 E(VDW )=-253.722 E(ELEC)=-147.591 | | E(CDIH)=3.414 E(NOE )=89.249 E(PLAN)=16.545 | ------------------------------------------------------------------------------- %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.44 A apart NBONDS: found 65419 intra-atom interactions %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.46 A apart NBONDS: found 65496 intra-atom interactions %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.43 A apart NBONDS: found 65569 intra-atom interactions %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.47 A apart NBONDS: found 65614 intra-atom interactions NBONDS: found 65637 intra-atom interactions %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.49 A apart NBONDS: found 65641 intra-atom interactions NBONDS: found 65707 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.43 A apart NBONDS: found 65762 intra-atom interactions --------------- step= 9250 at 4.62500 ps -------------------------------- | E(kin)+E(total)=953.940 E(kin)=620.812 temperature=307.639 | | Etotal =333.128 grad(E)=64.776 E(BOND)=202.399 E(ANGL)=334.978 | | E(DIHE)=0.000 E(IMPR)=99.699 E(VDW )=-247.938 E(ELEC)=-136.153 | | E(CDIH)=1.964 E(NOE )=59.235 E(PLAN)=18.943 | ------------------------------------------------------------------------------- %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.40 A apart NBONDS: found 65771 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.46 A apart NBONDS: found 65789 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.38 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.49 A apart NBONDS: found 65772 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.45 A apart NBONDS: found 65746 intra-atom interactions NBONDS: found 65814 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.46 A apart NBONDS: found 65858 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.38 A apart NBONDS: found 65827 intra-atom interactions %atoms "A -9 -URI -O2' " and "A -10 -CYT -H3' " only 1.40 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.40 A apart NBONDS: found 65847 intra-atom interactions --------------- step= 9500 at 4.75000 ps -------------------------------- | E(kin)+E(total)=952.328 E(kin)=604.520 temperature=299.565 | | Etotal =347.808 grad(E)=67.189 E(BOND)=204.113 E(ANGL)=341.990 | | E(DIHE)=0.000 E(IMPR)=98.508 E(VDW )=-248.712 E(ELEC)=-142.720 | | E(CDIH)=6.046 E(NOE )=67.260 E(PLAN)=21.322 | ------------------------------------------------------------------------------- %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.50 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.44 A apart NBONDS: found 65844 intra-atom interactions %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.42 A apart NBONDS: found 65887 intra-atom interactions %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.44 A apart NBONDS: found 65969 intra-atom interactions %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.44 A apart NBONDS: found 65978 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -H3' " only 1.47 A apart NBONDS: found 65967 intra-atom interactions NBONDS: found 65898 intra-atom interactions %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.46 A apart NBONDS: found 65845 intra-atom interactions %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.40 A apart NBONDS: found 65803 intra-atom interactions --------------- step= 9750 at 4.87500 ps -------------------------------- | E(kin)+E(total)=940.735 E(kin)=607.888 temperature=301.234 | | Etotal =332.847 grad(E)=65.301 E(BOND)=222.243 E(ANGL)=322.423 | | E(DIHE)=0.000 E(IMPR)=85.093 E(VDW )=-241.945 E(ELEC)=-146.390 | | E(CDIH)=1.547 E(NOE )=68.680 E(PLAN)=21.196 | ------------------------------------------------------------------------------- %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.33 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.42 A apart NBONDS: found 65715 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.44 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.49 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.35 A apart NBONDS: found 65626 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.36 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.48 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.33 A apart NBONDS: found 65540 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.39 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.42 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.40 A apart NBONDS: found 65483 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.49 A apart NBONDS: found 65477 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.40 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.48 A apart NBONDS: found 65443 intra-atom interactions %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.47 A apart NBONDS: found 65462 intra-atom interactions --------------- step= 10000 at 5.00000 ps -------------------------------- | E(kin)+E(total)=967.672 E(kin)=607.864 temperature=301.222 | | Etotal =359.808 grad(E)=68.285 E(BOND)=214.841 E(ANGL)=328.558 | | E(DIHE)=0.000 E(IMPR)=98.871 E(VDW )=-254.425 E(ELEC)=-133.593 | | E(CDIH)=4.067 E(NOE )=83.167 E(PLAN)=18.321 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=956.844 E(kin)=605.432 temperature=300.017 | | Etotal =351.411 grad(E)=66.141 E(BOND)=208.015 E(ANGL)=342.436 | | E(DIHE)=0.000 E(IMPR)=95.061 E(VDW )=-250.130 E(ELEC)=-140.802 | | E(CDIH)=3.683 E(NOE )=73.964 E(PLAN)=19.184 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=9.862 E(kin)=12.084 temperature=5.988 | | Etotal =15.171 grad(E)=1.364 E(BOND)=9.048 E(ANGL)=11.927 | | E(DIHE)=0.000 E(IMPR)=6.613 E(VDW )=6.878 E(ELEC)=6.143 | | E(CDIH)=1.994 E(NOE )=7.625 E(PLAN)=2.767 | ------------------------------------------------------------------------------- --------------- averages for last 10000 steps ----------------------------- | E(kin)+E(total)=955.269 E(kin)=604.945 temperature=299.776 | | Etotal =350.323 grad(E)=65.564 E(BOND)=205.857 E(ANGL)=337.731 | | E(DIHE)=0.000 E(IMPR)=94.750 E(VDW )=-249.995 E(ELEC)=-137.898 | | E(CDIH)=3.535 E(NOE )=77.189 E(PLAN)=19.155 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 10000 steps ----------------------- | E(kin)+E(total)=21.668 E(kin)=15.181 temperature=7.523 | | Etotal =19.717 grad(E)=1.708 E(BOND)=10.797 E(ANGL)=12.952 | | E(DIHE)=0.000 E(IMPR)=7.215 E(VDW )=7.280 E(ELEC)=7.972 | | E(CDIH)=1.948 E(NOE )=9.298 E(PLAN)=2.674 | ------------------------------------------------------------------------------- %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.47 A apart NBONDS: found 65416 intra-atom interactions %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.48 A apart NBONDS: found 65382 intra-atom interactions %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.42 A apart NBONDS: found 65349 intra-atom interactions %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.48 A apart NBONDS: found 65339 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.46 A apart NBONDS: found 65301 intra-atom interactions --------------- step= 10250 at 5.12500 ps -------------------------------- | E(kin)+E(total)=943.841 E(kin)=587.173 temperature=290.969 | | Etotal =356.668 grad(E)=65.859 E(BOND)=212.651 E(ANGL)=349.635 | | E(DIHE)=0.000 E(IMPR)=89.448 E(VDW )=-253.235 E(ELEC)=-139.083 | | E(CDIH)=2.244 E(NOE )=82.170 E(PLAN)=12.838 | ------------------------------------------------------------------------------- %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.41 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.48 A apart NBONDS: found 65199 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.38 A apart %atoms "A -14 -ADE -O5' " and "A -14 -ADE -H8 " only 1.49 A apart NBONDS: found 65098 intra-atom interactions %atoms "A -14 -ADE -O5' " and "A -14 -ADE -H8 " only 1.45 A apart NBONDS: found 65098 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.50 A apart NBONDS: found 65125 intra-atom interactions %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.48 A apart NBONDS: found 65274 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.43 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.49 A apart NBONDS: found 65486 intra-atom interactions --------------- step= 10500 at 5.25000 ps -------------------------------- | E(kin)+E(total)=950.142 E(kin)=608.742 temperature=301.657 | | Etotal =341.400 grad(E)=65.162 E(BOND)=198.503 E(ANGL)=338.303 | | E(DIHE)=0.000 E(IMPR)=98.936 E(VDW )=-249.986 E(ELEC)=-145.451 | | E(CDIH)=5.793 E(NOE )=76.737 E(PLAN)=18.565 | ------------------------------------------------------------------------------- %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.43 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.47 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.45 A apart NBONDS: found 65556 intra-atom interactions %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.48 A apart NBONDS: found 65627 intra-atom interactions %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.48 A apart NBONDS: found 65751 intra-atom interactions NBONDS: found 65802 intra-atom interactions NBONDS: found 65749 intra-atom interactions %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.46 A apart NBONDS: found 65718 intra-atom interactions %atoms "A -9 -URI -H5''" and "A -11 -ADE -H61 " only 1.49 A apart NBONDS: found 65735 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.49 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.48 A apart NBONDS: found 65751 intra-atom interactions --------------- step= 10750 at 5.37500 ps -------------------------------- | E(kin)+E(total)=956.705 E(kin)=625.271 temperature=309.848 | | Etotal =331.434 grad(E)=64.808 E(BOND)=211.681 E(ANGL)=318.554 | | E(DIHE)=0.000 E(IMPR)=99.426 E(VDW )=-255.366 E(ELEC)=-140.459 | | E(CDIH)=3.690 E(NOE )=77.474 E(PLAN)=16.434 | ------------------------------------------------------------------------------- %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.43 A apart NBONDS: found 65707 intra-atom interactions %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.44 A apart NBONDS: found 65696 intra-atom interactions %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.47 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.43 A apart NBONDS: found 65748 intra-atom interactions %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.37 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.46 A apart %atoms "A -14 -ADE -O5' " and "A -14 -ADE -H8 " only 1.49 A apart NBONDS: found 65733 intra-atom interactions %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.38 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.44 A apart %atoms "A -14 -ADE -O5' " and "A -14 -ADE -H8 " only 1.44 A apart NBONDS: found 65708 intra-atom interactions %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.41 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.43 A apart %atoms "A -14 -ADE -O5' " and "A -14 -ADE -H8 " only 1.41 A apart NBONDS: found 65623 intra-atom interactions %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.47 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.45 A apart %atoms "A -14 -ADE -O5' " and "A -14 -ADE -H8 " only 1.43 A apart NBONDS: found 65594 intra-atom interactions %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.49 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.43 A apart %atoms "A -14 -ADE -O5' " and "A -14 -ADE -H8 " only 1.42 A apart NBONDS: found 65558 intra-atom interactions %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.42 A apart %atoms "A -14 -ADE -O5' " and "A -14 -ADE -H8 " only 1.43 A apart NBONDS: found 65552 intra-atom interactions %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.45 A apart %atoms "A -14 -ADE -O5' " and "A -14 -ADE -H8 " only 1.43 A apart NBONDS: found 65540 intra-atom interactions --------------- step= 11000 at 5.50000 ps -------------------------------- | E(kin)+E(total)=968.798 E(kin)=587.457 temperature=291.110 | | Etotal =381.341 grad(E)=66.820 E(BOND)=212.445 E(ANGL)=348.977 | | E(DIHE)=0.000 E(IMPR)=96.244 E(VDW )=-243.066 E(ELEC)=-130.746 | | E(CDIH)=2.444 E(NOE )=77.060 E(PLAN)=17.981 | ------------------------------------------------------------------------------- %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.45 A apart NBONDS: found 65502 intra-atom interactions %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.39 A apart NBONDS: found 65450 intra-atom interactions %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.45 A apart NBONDS: found 65476 intra-atom interactions NBONDS: found 65501 intra-atom interactions %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.48 A apart NBONDS: found 65392 intra-atom interactions %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.44 A apart NBONDS: found 65386 intra-atom interactions %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.47 A apart NBONDS: found 65435 intra-atom interactions NBONDS: found 65453 intra-atom interactions --------------- step= 11250 at 5.62500 ps -------------------------------- | E(kin)+E(total)=951.872 E(kin)=625.125 temperature=309.776 | | Etotal =326.747 grad(E)=65.530 E(BOND)=207.399 E(ANGL)=333.341 | | E(DIHE)=0.000 E(IMPR)=98.789 E(VDW )=-245.166 E(ELEC)=-149.665 | | E(CDIH)=2.702 E(NOE )=64.336 E(PLAN)=15.011 | ------------------------------------------------------------------------------- %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.50 A apart NBONDS: found 65463 intra-atom interactions %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.46 A apart NBONDS: found 65451 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -H3' " only 1.45 A apart %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.49 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.46 A apart NBONDS: found 65457 intra-atom interactions %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.41 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.45 A apart NBONDS: found 65424 intra-atom interactions %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.45 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.45 A apart NBONDS: found 65402 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.47 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.45 A apart NBONDS: found 65319 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.49 A apart NBONDS: found 65327 intra-atom interactions %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.48 A apart NBONDS: found 65282 intra-atom interactions %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.48 A apart %atoms "A -14 -ADE -O5' " and "A -14 -ADE -H8 " only 1.50 A apart NBONDS: found 65132 intra-atom interactions --------------- step= 11500 at 5.75000 ps -------------------------------- | E(kin)+E(total)=951.604 E(kin)=600.289 temperature=297.468 | | Etotal =351.315 grad(E)=64.270 E(BOND)=211.299 E(ANGL)=335.867 | | E(DIHE)=0.000 E(IMPR)=102.025 E(VDW )=-246.132 E(ELEC)=-143.446 | | E(CDIH)=0.505 E(NOE )=71.634 E(PLAN)=19.563 | ------------------------------------------------------------------------------- %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.47 A apart NBONDS: found 65076 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.49 A apart NBONDS: found 64918 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.46 A apart NBONDS: found 64847 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.47 A apart NBONDS: found 64807 intra-atom interactions %atoms "A -9 -URI -H5''" and "A -11 -ADE -H61 " only 1.47 A apart %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.31 A apart NBONDS: found 64723 intra-atom interactions %atoms "A -9 -URI -H5''" and "A -11 -ADE -H61 " only 1.47 A apart %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.50 A apart NBONDS: found 64737 intra-atom interactions NBONDS: found 64719 intra-atom interactions --------------- step= 11750 at 5.87500 ps -------------------------------- | E(kin)+E(total)=955.510 E(kin)=618.669 temperature=306.576 | | Etotal =336.841 grad(E)=66.089 E(BOND)=210.370 E(ANGL)=337.885 | | E(DIHE)=0.000 E(IMPR)=81.575 E(VDW )=-259.602 E(ELEC)=-141.062 | | E(CDIH)=5.076 E(NOE )=83.793 E(PLAN)=18.805 | ------------------------------------------------------------------------------- %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.50 A apart NBONDS: found 64777 intra-atom interactions %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.47 A apart NBONDS: found 64923 intra-atom interactions %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.44 A apart NBONDS: found 64998 intra-atom interactions %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.49 A apart %atoms "A -14 -ADE -O5' " and "A -14 -ADE -H8 " only 1.43 A apart NBONDS: found 64998 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.45 A apart %atoms "A -14 -ADE -O5' " and "A -14 -ADE -H8 " only 1.39 A apart NBONDS: found 64968 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.46 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.48 A apart %atoms "A -14 -ADE -O5' " and "A -14 -ADE -H8 " only 1.48 A apart NBONDS: found 64915 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.41 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.49 A apart %atoms "A -14 -ADE -O5' " and "A -14 -ADE -H8 " only 1.47 A apart NBONDS: found 64930 intra-atom interactions --------------- step= 12000 at 6.00000 ps -------------------------------- | E(kin)+E(total)=947.909 E(kin)=604.632 temperature=299.620 | | Etotal =343.278 grad(E)=65.532 E(BOND)=213.770 E(ANGL)=339.242 | | E(DIHE)=0.000 E(IMPR)=86.096 E(VDW )=-246.622 E(ELEC)=-140.556 | | E(CDIH)=2.036 E(NOE )=66.076 E(PLAN)=23.236 | ------------------------------------------------------------------------------- %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.32 A apart NBONDS: found 64900 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.42 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.47 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.46 A apart NBONDS: found 64832 intra-atom interactions %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.41 A apart NBONDS: found 64832 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.44 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.37 A apart NBONDS: found 64810 intra-atom interactions %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.38 A apart NBONDS: found 64813 intra-atom interactions %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.38 A apart NBONDS: found 64871 intra-atom interactions %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.43 A apart NBONDS: found 64899 intra-atom interactions %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.50 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.39 A apart NBONDS: found 64975 intra-atom interactions --------------- step= 12250 at 6.12500 ps -------------------------------- | E(kin)+E(total)=947.334 E(kin)=607.151 temperature=300.869 | | Etotal =340.183 grad(E)=65.599 E(BOND)=198.985 E(ANGL)=350.250 | | E(DIHE)=0.000 E(IMPR)=89.834 E(VDW )=-257.938 E(ELEC)=-137.694 | | E(CDIH)=5.240 E(NOE )=75.220 E(PLAN)=16.285 | ------------------------------------------------------------------------------- %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.36 A apart NBONDS: found 65072 intra-atom interactions %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.49 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.41 A apart NBONDS: found 65123 intra-atom interactions %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.46 A apart NBONDS: found 65209 intra-atom interactions %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.48 A apart NBONDS: found 65303 intra-atom interactions %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.43 A apart NBONDS: found 65354 intra-atom interactions %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.42 A apart NBONDS: found 65427 intra-atom interactions %atoms "A -14 -ADE -O5' " and "A -14 -ADE -H8 " only 1.48 A apart NBONDS: found 65372 intra-atom interactions --------------- step= 12500 at 6.25000 ps -------------------------------- | E(kin)+E(total)=972.452 E(kin)=596.315 temperature=295.499 | | Etotal =376.137 grad(E)=66.626 E(BOND)=226.871 E(ANGL)=352.072 | | E(DIHE)=0.000 E(IMPR)=94.731 E(VDW )=-250.426 E(ELEC)=-140.255 | | E(CDIH)=3.689 E(NOE )=71.212 E(PLAN)=18.242 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=954.456 E(kin)=605.446 temperature=300.024 | | Etotal =349.010 grad(E)=65.923 E(BOND)=211.501 E(ANGL)=339.913 | | E(DIHE)=0.000 E(IMPR)=94.953 E(VDW )=-251.790 E(ELEC)=-140.818 | | E(CDIH)=3.449 E(NOE )=73.084 E(PLAN)=18.717 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=9.109 E(kin)=12.142 temperature=6.017 | | Etotal =14.758 grad(E)=1.375 E(BOND)=9.210 E(ANGL)=11.397 | | E(DIHE)=0.000 E(IMPR)=6.782 E(VDW )=5.453 E(ELEC)=5.375 | | E(CDIH)=1.640 E(NOE )=7.877 E(PLAN)=2.261 | ------------------------------------------------------------------------------- --------------- averages for last 12500 steps ----------------------------- | E(kin)+E(total)=955.106 E(kin)=605.046 temperature=299.825 | | Etotal =350.061 grad(E)=65.636 E(BOND)=206.985 E(ANGL)=338.167 | | E(DIHE)=0.000 E(IMPR)=94.791 E(VDW )=-250.354 E(ELEC)=-138.482 | | E(CDIH)=3.518 E(NOE )=76.368 E(PLAN)=19.067 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 12500 steps ----------------------- | E(kin)+E(total)=19.807 E(kin)=14.625 temperature=7.247 | | Etotal =18.837 grad(E)=1.653 E(BOND)=10.739 E(ANGL)=12.687 | | E(DIHE)=0.000 E(IMPR)=7.131 E(VDW )=6.990 E(ELEC)=7.615 | | E(CDIH)=1.891 E(NOE )=9.180 E(PLAN)=2.602 | ------------------------------------------------------------------------------- %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.48 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.47 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.50 A apart %atoms "A -14 -ADE -O5' " and "A -14 -ADE -H8 " only 1.48 A apart NBONDS: found 65361 intra-atom interactions %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.46 A apart %atoms "A -14 -ADE -O5' " and "A -14 -ADE -H8 " only 1.43 A apart NBONDS: found 65311 intra-atom interactions NBONDS: found 65316 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.44 A apart NBONDS: found 65299 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.47 A apart NBONDS: found 65198 intra-atom interactions %atoms "A -14 -ADE -O5' " and "A -14 -ADE -H8 " only 1.50 A apart NBONDS: found 65173 intra-atom interactions NBONDS: found 65120 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.42 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.45 A apart NBONDS: found 65083 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.48 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.50 A apart NBONDS: found 65079 intra-atom interactions --------------- step= 12750 at 6.37500 ps -------------------------------- | E(kin)+E(total)=959.950 E(kin)=606.249 temperature=300.422 | | Etotal =353.701 grad(E)=66.638 E(BOND)=202.643 E(ANGL)=350.662 | | E(DIHE)=0.000 E(IMPR)=95.670 E(VDW )=-259.157 E(ELEC)=-130.600 | | E(CDIH)=6.317 E(NOE )=66.951 E(PLAN)=21.215 | ------------------------------------------------------------------------------- %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.48 A apart NBONDS: found 65046 intra-atom interactions %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.50 A apart NBONDS: found 65044 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.44 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.42 A apart NBONDS: found 65073 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.44 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.50 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.46 A apart NBONDS: found 65123 intra-atom interactions %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.50 A apart NBONDS: found 65171 intra-atom interactions %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.48 A apart NBONDS: found 65202 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.43 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.50 A apart NBONDS: found 65197 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.49 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.46 A apart NBONDS: found 65193 intra-atom interactions --------------- step= 13000 at 6.50000 ps -------------------------------- | E(kin)+E(total)=979.972 E(kin)=609.509 temperature=302.037 | | Etotal =370.463 grad(E)=66.438 E(BOND)=212.061 E(ANGL)=359.213 | | E(DIHE)=0.000 E(IMPR)=94.847 E(VDW )=-252.025 E(ELEC)=-132.411 | | E(CDIH)=8.443 E(NOE )=59.597 E(PLAN)=20.738 | ------------------------------------------------------------------------------- %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.45 A apart NBONDS: found 65239 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.49 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.46 A apart NBONDS: found 65180 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.48 A apart NBONDS: found 65118 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.41 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.48 A apart NBONDS: found 65072 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.33 A apart NBONDS: found 64872 intra-atom interactions NBONDS: found 64692 intra-atom interactions --------------- step= 13250 at 6.62500 ps -------------------------------- | E(kin)+E(total)=972.845 E(kin)=585.227 temperature=290.005 | | Etotal =387.617 grad(E)=67.991 E(BOND)=209.412 E(ANGL)=363.229 | | E(DIHE)=0.000 E(IMPR)=96.582 E(VDW )=-273.376 E(ELEC)=-129.913 | | E(CDIH)=2.840 E(NOE )=99.005 E(PLAN)=19.838 | ------------------------------------------------------------------------------- %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.48 A apart NBONDS: found 64624 intra-atom interactions %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.46 A apart NBONDS: found 64582 intra-atom interactions NBONDS: found 64547 intra-atom interactions %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.48 A apart NBONDS: found 64560 intra-atom interactions NBONDS: found 64551 intra-atom interactions %atoms "A -9 -URI -H5''" and "A -11 -ADE -H61 " only 1.46 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.42 A apart NBONDS: found 64668 intra-atom interactions %atoms "A -9 -URI -H5''" and "A -11 -ADE -H61 " only 1.50 A apart NBONDS: found 64822 intra-atom interactions --------------- step= 13500 at 6.75000 ps -------------------------------- | E(kin)+E(total)=958.531 E(kin)=616.865 temperature=305.683 | | Etotal =341.666 grad(E)=65.655 E(BOND)=209.902 E(ANGL)=340.285 | | E(DIHE)=0.000 E(IMPR)=83.270 E(VDW )=-255.578 E(ELEC)=-138.727 | | E(CDIH)=0.826 E(NOE )=77.517 E(PLAN)=24.172 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -H5''" and "A -11 -ADE -H61 " only 1.46 A apart NBONDS: found 64921 intra-atom interactions NBONDS: found 64936 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.49 A apart NBONDS: found 65006 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.40 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.48 A apart NBONDS: found 65029 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.48 A apart NBONDS: found 64999 intra-atom interactions NBONDS: found 65027 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.49 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.49 A apart NBONDS: found 65108 intra-atom interactions %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.44 A apart NBONDS: found 65123 intra-atom interactions --------------- step= 13750 at 6.87500 ps -------------------------------- | E(kin)+E(total)=963.797 E(kin)=599.001 temperature=296.830 | | Etotal =364.797 grad(E)=67.359 E(BOND)=198.717 E(ANGL)=370.759 | | E(DIHE)=0.000 E(IMPR)=101.341 E(VDW )=-255.178 E(ELEC)=-134.316 | | E(CDIH)=0.714 E(NOE )=66.590 E(PLAN)=16.169 | ------------------------------------------------------------------------------- NBONDS: found 65204 intra-atom interactions %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.48 A apart NBONDS: found 65281 intra-atom interactions %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.49 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.44 A apart NBONDS: found 65318 intra-atom interactions %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.47 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.49 A apart NBONDS: found 65368 intra-atom interactions %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.46 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.47 A apart NBONDS: found 65399 intra-atom interactions NBONDS: found 65418 intra-atom interactions %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.49 A apart NBONDS: found 65446 intra-atom interactions %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.50 A apart NBONDS: found 65500 intra-atom interactions NBONDS: found 65555 intra-atom interactions --------------- step= 14000 at 7.00000 ps -------------------------------- | E(kin)+E(total)=928.968 E(kin)=586.506 temperature=290.638 | | Etotal =342.462 grad(E)=66.674 E(BOND)=222.584 E(ANGL)=328.320 | | E(DIHE)=0.000 E(IMPR)=90.349 E(VDW )=-251.007 E(ELEC)=-142.188 | | E(CDIH)=1.873 E(NOE )=73.110 E(PLAN)=19.421 | ------------------------------------------------------------------------------- NBONDS: found 65563 intra-atom interactions %atoms "A -14 -ADE -O5' " and "A -14 -ADE -H8 " only 1.50 A apart NBONDS: found 65650 intra-atom interactions NBONDS: found 65727 intra-atom interactions NBONDS: found 65760 intra-atom interactions NBONDS: found 65794 intra-atom interactions NBONDS: found 65796 intra-atom interactions NBONDS: found 65802 intra-atom interactions NBONDS: found 65801 intra-atom interactions %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.45 A apart NBONDS: found 65731 intra-atom interactions %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.43 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.50 A apart NBONDS: found 65643 intra-atom interactions --------------- step= 14250 at 7.12500 ps -------------------------------- | E(kin)+E(total)=958.503 E(kin)=621.275 temperature=307.868 | | Etotal =337.228 grad(E)=64.820 E(BOND)=213.957 E(ANGL)=339.851 | | E(DIHE)=0.000 E(IMPR)=83.564 E(VDW )=-250.013 E(ELEC)=-141.166 | | E(CDIH)=3.442 E(NOE )=67.959 E(PLAN)=19.634 | ------------------------------------------------------------------------------- %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.45 A apart NBONDS: found 65611 intra-atom interactions %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.42 A apart NBONDS: found 65525 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.36 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.47 A apart NBONDS: found 65437 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.50 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.39 A apart NBONDS: found 65304 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.26 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.43 A apart NBONDS: found 65247 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.42 A apart NBONDS: found 65315 intra-atom interactions NBONDS: found 65403 intra-atom interactions --------------- step= 14500 at 7.25000 ps -------------------------------- | E(kin)+E(total)=976.259 E(kin)=587.435 temperature=291.099 | | Etotal =388.823 grad(E)=69.246 E(BOND)=215.268 E(ANGL)=358.192 | | E(DIHE)=0.000 E(IMPR)=96.904 E(VDW )=-245.609 E(ELEC)=-134.819 | | E(CDIH)=11.471 E(NOE )=67.983 E(PLAN)=19.433 | ------------------------------------------------------------------------------- %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.40 A apart %atoms "A -14 -ADE -O5' " and "A -14 -ADE -H8 " only 1.49 A apart NBONDS: found 65439 intra-atom interactions %atoms "A -9 -URI -H5''" and "A -11 -ADE -H61 " only 1.44 A apart %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.26 A apart NBONDS: found 65466 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.40 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.50 A apart NBONDS: found 65470 intra-atom interactions NBONDS: found 65447 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.48 A apart NBONDS: found 65463 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.42 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.46 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.48 A apart NBONDS: found 65478 intra-atom interactions %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.46 A apart NBONDS: found 65412 intra-atom interactions %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.50 A apart NBONDS: found 65406 intra-atom interactions %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.50 A apart NBONDS: found 65386 intra-atom interactions --------------- step= 14750 at 7.37500 ps -------------------------------- | E(kin)+E(total)=958.020 E(kin)=616.487 temperature=305.495 | | Etotal =341.534 grad(E)=67.593 E(BOND)=202.499 E(ANGL)=342.392 | | E(DIHE)=0.000 E(IMPR)=93.434 E(VDW )=-257.823 E(ELEC)=-143.992 | | E(CDIH)=2.522 E(NOE )=82.097 E(PLAN)=20.405 | ------------------------------------------------------------------------------- NBONDS: found 65395 intra-atom interactions %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.45 A apart NBONDS: found 65366 intra-atom interactions %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.45 A apart NBONDS: found 65329 intra-atom interactions NBONDS: found 65289 intra-atom interactions %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.49 A apart NBONDS: found 65221 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.42 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.48 A apart %atoms "A -14 -ADE -O5' " and "A -14 -ADE -H8 " only 1.45 A apart NBONDS: found 65196 intra-atom interactions %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.47 A apart NBONDS: found 65161 intra-atom interactions NBONDS: found 65174 intra-atom interactions %atoms "A -14 -ADE -O5' " and "A -14 -ADE -H8 " only 1.46 A apart NBONDS: found 65190 intra-atom interactions --------------- step= 15000 at 7.50000 ps -------------------------------- | E(kin)+E(total)=957.622 E(kin)=610.041 temperature=302.301 | | Etotal =347.581 grad(E)=66.784 E(BOND)=209.242 E(ANGL)=337.952 | | E(DIHE)=0.000 E(IMPR)=93.141 E(VDW )=-257.612 E(ELEC)=-141.215 | | E(CDIH)=3.885 E(NOE )=83.446 E(PLAN)=18.742 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=960.411 E(kin)=605.533 temperature=300.067 | | Etotal =354.878 grad(E)=66.625 E(BOND)=212.159 E(ANGL)=343.957 | | E(DIHE)=0.000 E(IMPR)=93.457 E(VDW )=-254.489 E(ELEC)=-137.948 | | E(CDIH)=3.626 E(NOE )=74.550 E(PLAN)=19.566 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=11.110 E(kin)=12.028 temperature=5.961 | | Etotal =15.948 grad(E)=1.384 E(BOND)=9.449 E(ANGL)=12.730 | | E(DIHE)=0.000 E(IMPR)=6.524 E(VDW )=6.275 E(ELEC)=4.762 | | E(CDIH)=2.145 E(NOE )=8.112 E(PLAN)=2.406 | ------------------------------------------------------------------------------- --------------- averages for last 15000 steps ----------------------------- | E(kin)+E(total)=955.990 E(kin)=605.127 temperature=299.866 | | Etotal =350.863 grad(E)=65.801 E(BOND)=207.848 E(ANGL)=339.132 | | E(DIHE)=0.000 E(IMPR)=94.568 E(VDW )=-251.043 E(ELEC)=-138.393 | | E(CDIH)=3.536 E(NOE )=76.065 E(PLAN)=19.150 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 15000 steps ----------------------- | E(kin)+E(total)=18.746 E(kin)=14.226 temperature=7.050 | | Etotal =18.474 grad(E)=1.653 E(BOND)=10.710 E(ANGL)=12.876 | | E(DIHE)=0.000 E(IMPR)=7.051 E(VDW )=7.046 E(ELEC)=7.221 | | E(CDIH)=1.936 E(NOE )=9.036 E(PLAN)=2.577 | ------------------------------------------------------------------------------- NBONDS: found 65221 intra-atom interactions NBONDS: found 65298 intra-atom interactions NBONDS: found 65368 intra-atom interactions NBONDS: found 65484 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.43 A apart NBONDS: found 65487 intra-atom interactions %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.45 A apart NBONDS: found 65556 intra-atom interactions %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.45 A apart NBONDS: found 65570 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.48 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.48 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.45 A apart NBONDS: found 65629 intra-atom interactions --------------- step= 15250 at 7.62500 ps -------------------------------- | E(kin)+E(total)=964.090 E(kin)=621.226 temperature=307.843 | | Etotal =342.864 grad(E)=67.815 E(BOND)=215.901 E(ANGL)=326.264 | | E(DIHE)=0.000 E(IMPR)=96.781 E(VDW )=-249.578 E(ELEC)=-146.990 | | E(CDIH)=0.954 E(NOE )=82.905 E(PLAN)=16.627 | ------------------------------------------------------------------------------- %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.43 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.43 A apart NBONDS: found 65637 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.46 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.46 A apart NBONDS: found 65634 intra-atom interactions %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.45 A apart NBONDS: found 65713 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.36 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.43 A apart NBONDS: found 65799 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.44 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.48 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.46 A apart NBONDS: found 65793 intra-atom interactions %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.46 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.45 A apart NBONDS: found 65829 intra-atom interactions %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.43 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.41 A apart NBONDS: found 65866 intra-atom interactions %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.40 A apart NBONDS: found 65883 intra-atom interactions --------------- step= 15500 at 7.75000 ps -------------------------------- | E(kin)+E(total)=961.785 E(kin)=598.962 temperature=296.811 | | Etotal =362.823 grad(E)=66.400 E(BOND)=198.963 E(ANGL)=357.971 | | E(DIHE)=0.000 E(IMPR)=96.033 E(VDW )=-249.560 E(ELEC)=-141.030 | | E(CDIH)=1.252 E(NOE )=80.299 E(PLAN)=18.894 | ------------------------------------------------------------------------------- %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.48 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.48 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.44 A apart NBONDS: found 65868 intra-atom interactions %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.42 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.35 A apart %atoms "A -14 -ADE -O5' " and "A -14 -ADE -H8 " only 1.45 A apart NBONDS: found 65883 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.44 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.46 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.34 A apart NBONDS: found 65896 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.47 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.46 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.42 A apart NBONDS: found 65899 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.49 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.47 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.41 A apart NBONDS: found 65876 intra-atom interactions %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.43 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.42 A apart NBONDS: found 65861 intra-atom interactions %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.45 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.41 A apart NBONDS: found 65859 intra-atom interactions %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.44 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.46 A apart %atoms "A -14 -ADE -O5' " and "A -14 -ADE -H8 " only 1.49 A apart NBONDS: found 65854 intra-atom interactions %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.49 A apart %atoms "A -14 -ADE -O5' " and "A -14 -ADE -H8 " only 1.50 A apart NBONDS: found 65793 intra-atom interactions --------------- step= 15750 at 7.87500 ps -------------------------------- | E(kin)+E(total)=978.402 E(kin)=609.240 temperature=301.904 | | Etotal =369.161 grad(E)=69.395 E(BOND)=213.990 E(ANGL)=341.805 | | E(DIHE)=0.000 E(IMPR)=101.385 E(VDW )=-250.347 E(ELEC)=-136.952 | | E(CDIH)=6.623 E(NOE )=73.136 E(PLAN)=19.519 | ------------------------------------------------------------------------------- %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.50 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.49 A apart NBONDS: found 65824 intra-atom interactions %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.47 A apart NBONDS: found 65809 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.40 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.49 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.45 A apart NBONDS: found 65817 intra-atom interactions %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.49 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.46 A apart NBONDS: found 65789 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.40 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.49 A apart NBONDS: found 65722 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.37 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.49 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.44 A apart NBONDS: found 65721 intra-atom interactions %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.47 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.48 A apart NBONDS: found 65678 intra-atom interactions NBONDS: found 65652 intra-atom interactions %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.48 A apart NBONDS: found 65567 intra-atom interactions --------------- step= 16000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=964.347 E(kin)=601.102 temperature=297.871 | | Etotal =363.245 grad(E)=69.662 E(BOND)=211.708 E(ANGL)=350.997 | | E(DIHE)=0.000 E(IMPR)=106.977 E(VDW )=-257.325 E(ELEC)=-137.640 | | E(CDIH)=2.570 E(NOE )=68.061 E(PLAN)=17.897 | ------------------------------------------------------------------------------- %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.46 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.49 A apart NBONDS: found 65480 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.49 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.50 A apart NBONDS: found 65450 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.50 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.50 A apart %atoms "A -14 -ADE -O5' " and "A -14 -ADE -H8 " only 1.48 A apart NBONDS: found 65390 intra-atom interactions %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.42 A apart NBONDS: found 65304 intra-atom interactions %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.49 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.46 A apart NBONDS: found 65287 intra-atom interactions NBONDS: found 65300 intra-atom interactions NBONDS: found 65270 intra-atom interactions NBONDS: found 65291 intra-atom interactions NBONDS: found 65317 intra-atom interactions --------------- step= 16250 at 8.12500 ps -------------------------------- | E(kin)+E(total)=941.021 E(kin)=607.495 temperature=301.039 | | Etotal =333.526 grad(E)=68.157 E(BOND)=211.006 E(ANGL)=329.523 | | E(DIHE)=0.000 E(IMPR)=88.694 E(VDW )=-254.653 E(ELEC)=-137.778 | | E(CDIH)=2.348 E(NOE )=72.609 E(PLAN)=21.776 | ------------------------------------------------------------------------------- %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.49 A apart NBONDS: found 65320 intra-atom interactions %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.46 A apart NBONDS: found 65313 intra-atom interactions %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.45 A apart NBONDS: found 65312 intra-atom interactions %atoms "A -9 -URI -H5''" and "A -11 -ADE -H61 " only 1.49 A apart NBONDS: found 65377 intra-atom interactions %atoms "A -9 -URI -H5''" and "A -11 -ADE -H61 " only 1.49 A apart %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.50 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.49 A apart NBONDS: found 65418 intra-atom interactions NBONDS: found 65484 intra-atom interactions %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.44 A apart NBONDS: found 65532 intra-atom interactions %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.43 A apart NBONDS: found 65628 intra-atom interactions %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.49 A apart NBONDS: found 65644 intra-atom interactions NBONDS: found 65641 intra-atom interactions NBONDS: found 65676 intra-atom interactions --------------- step= 16500 at 8.25000 ps -------------------------------- | E(kin)+E(total)=965.053 E(kin)=610.087 temperature=302.324 | | Etotal =354.966 grad(E)=66.237 E(BOND)=206.679 E(ANGL)=345.049 | | E(DIHE)=0.000 E(IMPR)=93.024 E(VDW )=-260.528 E(ELEC)=-138.260 | | E(CDIH)=6.384 E(NOE )=80.266 E(PLAN)=22.352 | ------------------------------------------------------------------------------- %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.47 A apart NBONDS: found 65738 intra-atom interactions %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.45 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.46 A apart NBONDS: found 65747 intra-atom interactions %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.44 A apart NBONDS: found 65777 intra-atom interactions %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.45 A apart NBONDS: found 65823 intra-atom interactions %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.45 A apart NBONDS: found 65854 intra-atom interactions %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.46 A apart NBONDS: found 65894 intra-atom interactions %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.48 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.45 A apart NBONDS: found 65863 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.45 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.47 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.48 A apart NBONDS: found 65907 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.44 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.44 A apart NBONDS: found 65814 intra-atom interactions --------------- step= 16750 at 8.37500 ps -------------------------------- | E(kin)+E(total)=969.673 E(kin)=613.356 temperature=303.943 | | Etotal =356.317 grad(E)=68.103 E(BOND)=207.022 E(ANGL)=367.123 | | E(DIHE)=0.000 E(IMPR)=86.219 E(VDW )=-257.737 E(ELEC)=-145.011 | | E(CDIH)=1.657 E(NOE )=75.722 E(PLAN)=21.323 | ------------------------------------------------------------------------------- %atoms "A -8 -CYT -HO2'" and "A -9 -URI -H5' " only 1.47 A apart %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.47 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.49 A apart NBONDS: found 65776 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.47 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.43 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.40 A apart NBONDS: found 65751 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.49 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.46 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.43 A apart NBONDS: found 65641 intra-atom interactions %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.47 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.49 A apart NBONDS: found 65644 intra-atom interactions NBONDS: found 65668 intra-atom interactions NBONDS: found 65690 intra-atom interactions %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.47 A apart NBONDS: found 65734 intra-atom interactions --------------- step= 17000 at 8.50000 ps -------------------------------- | E(kin)+E(total)=956.268 E(kin)=596.359 temperature=295.521 | | Etotal =359.909 grad(E)=69.748 E(BOND)=216.219 E(ANGL)=350.542 | | E(DIHE)=0.000 E(IMPR)=97.857 E(VDW )=-257.546 E(ELEC)=-140.458 | | E(CDIH)=4.858 E(NOE )=69.097 E(PLAN)=19.339 | ------------------------------------------------------------------------------- %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.47 A apart NBONDS: found 65791 intra-atom interactions %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.46 A apart NBONDS: found 65761 intra-atom interactions %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.46 A apart NBONDS: found 65764 intra-atom interactions %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.45 A apart NBONDS: found 65800 intra-atom interactions NBONDS: found 65717 intra-atom interactions %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.49 A apart NBONDS: found 65791 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.49 A apart NBONDS: found 65837 intra-atom interactions --------------- step= 17250 at 8.62500 ps -------------------------------- | E(kin)+E(total)=943.513 E(kin)=596.132 temperature=295.408 | | Etotal =347.381 grad(E)=68.410 E(BOND)=235.181 E(ANGL)=337.485 | | E(DIHE)=0.000 E(IMPR)=84.496 E(VDW )=-256.967 E(ELEC)=-151.377 | | E(CDIH)=0.893 E(NOE )=83.110 E(PLAN)=14.561 | ------------------------------------------------------------------------------- %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.47 A apart NBONDS: found 65774 intra-atom interactions NBONDS: found 65830 intra-atom interactions %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.50 A apart NBONDS: found 65806 intra-atom interactions NBONDS: found 65828 intra-atom interactions NBONDS: found 65909 intra-atom interactions NBONDS: found 65933 intra-atom interactions NBONDS: found 65920 intra-atom interactions --------------- step= 17500 at 8.75000 ps -------------------------------- | E(kin)+E(total)=951.588 E(kin)=610.181 temperature=302.371 | | Etotal =341.407 grad(E)=67.972 E(BOND)=208.203 E(ANGL)=341.506 | | E(DIHE)=0.000 E(IMPR)=104.381 E(VDW )=-257.562 E(ELEC)=-150.406 | | E(CDIH)=4.758 E(NOE )=71.574 E(PLAN)=18.953 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=957.971 E(kin)=605.504 temperature=300.053 | | Etotal =352.467 grad(E)=67.403 E(BOND)=213.567 E(ANGL)=342.324 | | E(DIHE)=0.000 E(IMPR)=95.854 E(VDW )=-254.399 E(ELEC)=-143.054 | | E(CDIH)=2.853 E(NOE )=76.312 E(PLAN)=19.010 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=8.326 E(kin)=12.221 temperature=6.056 | | Etotal =14.317 grad(E)=1.353 E(BOND)=9.802 E(ANGL)=12.085 | | E(DIHE)=0.000 E(IMPR)=6.721 E(VDW )=4.627 E(ELEC)=5.247 | | E(CDIH)=1.560 E(NOE )=7.735 E(PLAN)=2.112 | ------------------------------------------------------------------------------- --------------- averages for last 17500 steps ----------------------------- | E(kin)+E(total)=956.273 E(kin)=605.181 temperature=299.892 | | Etotal =351.093 grad(E)=66.030 E(BOND)=208.665 E(ANGL)=339.588 | | E(DIHE)=0.000 E(IMPR)=94.752 E(VDW )=-251.522 E(ELEC)=-139.059 | | E(CDIH)=3.438 E(NOE )=76.100 E(PLAN)=19.130 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 17500 steps ----------------------- | E(kin)+E(total)=17.652 E(kin)=13.958 temperature=6.917 | | Etotal =17.948 grad(E)=1.708 E(BOND)=10.773 E(ANGL)=12.815 | | E(DIHE)=0.000 E(IMPR)=7.019 E(VDW )=6.855 E(ELEC)=7.161 | | E(CDIH)=1.902 E(NOE )=8.862 E(PLAN)=2.517 | ------------------------------------------------------------------------------- NBONDS: found 65932 intra-atom interactions %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.43 A apart NBONDS: found 65933 intra-atom interactions %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.48 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.50 A apart NBONDS: found 66018 intra-atom interactions %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.48 A apart NBONDS: found 66059 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.50 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.48 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.45 A apart NBONDS: found 66041 intra-atom interactions %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.50 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.49 A apart NBONDS: found 66075 intra-atom interactions NBONDS: found 66160 intra-atom interactions --------------- step= 17750 at 8.87500 ps -------------------------------- | E(kin)+E(total)=959.221 E(kin)=592.984 temperature=293.849 | | Etotal =366.237 grad(E)=69.361 E(BOND)=213.421 E(ANGL)=357.592 | | E(DIHE)=0.000 E(IMPR)=95.949 E(VDW )=-254.813 E(ELEC)=-150.162 | | E(CDIH)=3.870 E(NOE )=82.178 E(PLAN)=18.202 | ------------------------------------------------------------------------------- NBONDS: found 66111 intra-atom interactions NBONDS: found 66086 intra-atom interactions %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.47 A apart NBONDS: found 66102 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.44 A apart %atoms "A -14 -ADE -O5' " and "A -14 -ADE -H8 " only 1.48 A apart NBONDS: found 66022 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.45 A apart NBONDS: found 66008 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.44 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.50 A apart %atoms "A -14 -ADE -O5' " and "A -14 -ADE -H8 " only 1.47 A apart NBONDS: found 65948 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.45 A apart NBONDS: found 65942 intra-atom interactions %atoms "A -14 -ADE -O5' " and "A -14 -ADE -H8 " only 1.49 A apart NBONDS: found 65942 intra-atom interactions NBONDS: found 65902 intra-atom interactions --------------- step= 18000 at 9.00000 ps -------------------------------- | E(kin)+E(total)=959.136 E(kin)=602.018 temperature=298.325 | | Etotal =357.118 grad(E)=68.978 E(BOND)=218.362 E(ANGL)=349.554 | | E(DIHE)=0.000 E(IMPR)=100.239 E(VDW )=-258.475 E(ELEC)=-146.939 | | E(CDIH)=6.204 E(NOE )=68.547 E(PLAN)=19.626 | ------------------------------------------------------------------------------- %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.48 A apart %atoms "A -14 -ADE -O5' " and "A -14 -ADE -H8 " only 1.46 A apart NBONDS: found 65870 intra-atom interactions %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.47 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.44 A apart NBONDS: found 65842 intra-atom interactions %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.49 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.40 A apart NBONDS: found 65808 intra-atom interactions %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.49 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.35 A apart NBONDS: found 65781 intra-atom interactions %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.37 A apart NBONDS: found 65758 intra-atom interactions %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.50 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.38 A apart NBONDS: found 65750 intra-atom interactions %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.48 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.41 A apart NBONDS: found 65733 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.49 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.47 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.43 A apart NBONDS: found 65683 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -H3' " only 1.49 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.44 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.44 A apart NBONDS: found 65645 intra-atom interactions %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.47 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.43 A apart NBONDS: found 65574 intra-atom interactions %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.46 A apart NBONDS: found 65525 intra-atom interactions %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.47 A apart NBONDS: found 65489 intra-atom interactions --------------- step= 18250 at 9.12500 ps -------------------------------- | E(kin)+E(total)=953.505 E(kin)=606.868 temperature=300.729 | | Etotal =346.637 grad(E)=67.378 E(BOND)=213.714 E(ANGL)=332.794 | | E(DIHE)=0.000 E(IMPR)=96.998 E(VDW )=-249.852 E(ELEC)=-143.826 | | E(CDIH)=5.148 E(NOE )=69.723 E(PLAN)=21.938 | ------------------------------------------------------------------------------- %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.49 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.45 A apart NBONDS: found 65450 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.42 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.41 A apart NBONDS: found 65401 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.48 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.44 A apart NBONDS: found 65373 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.48 A apart NBONDS: found 65381 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.38 A apart NBONDS: found 65404 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.36 A apart NBONDS: found 65426 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.39 A apart NBONDS: found 65423 intra-atom interactions NBONDS: found 65383 intra-atom interactions %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.47 A apart NBONDS: found 65398 intra-atom interactions %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.48 A apart NBONDS: found 65403 intra-atom interactions --------------- step= 18500 at 9.25000 ps -------------------------------- | E(kin)+E(total)=958.127 E(kin)=592.667 temperature=293.691 | | Etotal =365.461 grad(E)=69.745 E(BOND)=222.537 E(ANGL)=344.744 | | E(DIHE)=0.000 E(IMPR)=93.906 E(VDW )=-245.663 E(ELEC)=-144.719 | | E(CDIH)=3.207 E(NOE )=72.735 E(PLAN)=18.713 | ------------------------------------------------------------------------------- %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.47 A apart NBONDS: found 65420 intra-atom interactions %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.41 A apart NBONDS: found 65356 intra-atom interactions %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.39 A apart NBONDS: found 65279 intra-atom interactions %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.46 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.37 A apart NBONDS: found 65323 intra-atom interactions %atoms "A -8 -CYT -HO2'" and "A -9 -URI -H5' " only 1.39 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.44 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.41 A apart NBONDS: found 65316 intra-atom interactions %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.49 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.50 A apart NBONDS: found 65299 intra-atom interactions %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.50 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.44 A apart NBONDS: found 65349 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.46 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.43 A apart NBONDS: found 65397 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.41 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.45 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.47 A apart NBONDS: found 65471 intra-atom interactions --------------- step= 18750 at 9.37500 ps -------------------------------- | E(kin)+E(total)=966.681 E(kin)=636.805 temperature=315.564 | | Etotal =329.876 grad(E)=66.590 E(BOND)=209.232 E(ANGL)=329.549 | | E(DIHE)=0.000 E(IMPR)=89.616 E(VDW )=-251.853 E(ELEC)=-145.338 | | E(CDIH)=2.104 E(NOE )=77.574 E(PLAN)=18.992 | ------------------------------------------------------------------------------- %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.48 A apart NBONDS: found 65448 intra-atom interactions %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.43 A apart NBONDS: found 65408 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.46 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.48 A apart NBONDS: found 65399 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.49 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.43 A apart NBONDS: found 65284 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.36 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.41 A apart NBONDS: found 65199 intra-atom interactions --------------- step= 19000 at 9.50000 ps -------------------------------- | E(kin)+E(total)=963.494 E(kin)=633.589 temperature=313.970 | | Etotal =329.906 grad(E)=63.872 E(BOND)=200.339 E(ANGL)=335.542 | | E(DIHE)=0.000 E(IMPR)=93.902 E(VDW )=-248.257 E(ELEC)=-136.984 | | E(CDIH)=1.316 E(NOE )=64.638 E(PLAN)=19.409 | ------------------------------------------------------------------------------- %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.45 A apart NBONDS: found 65148 intra-atom interactions %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.42 A apart NBONDS: found 65147 intra-atom interactions %atoms "A -8 -CYT -HO2'" and "A -9 -URI -H5' " only 1.46 A apart %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.38 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.49 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.40 A apart NBONDS: found 65091 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.40 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.38 A apart NBONDS: found 65118 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.41 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.34 A apart NBONDS: found 65106 intra-atom interactions %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.34 A apart NBONDS: found 65068 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -O5' " only 1.49 A apart %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.48 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.48 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.36 A apart %atoms "A -14 -ADE -O5' " and "A -14 -ADE -H8 " only 1.48 A apart NBONDS: found 65089 intra-atom interactions %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.36 A apart %atoms "A -14 -ADE -O5' " and "A -14 -ADE -H8 " only 1.45 A apart NBONDS: found 65051 intra-atom interactions --------------- step= 19250 at 9.62500 ps -------------------------------- | E(kin)+E(total)=969.123 E(kin)=614.786 temperature=304.652 | | Etotal =354.337 grad(E)=69.919 E(BOND)=221.848 E(ANGL)=339.840 | | E(DIHE)=0.000 E(IMPR)=93.359 E(VDW )=-244.641 E(ELEC)=-152.928 | | E(CDIH)=5.841 E(NOE )=73.413 E(PLAN)=17.606 | ------------------------------------------------------------------------------- NBONDS: found 65088 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.50 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.50 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.44 A apart NBONDS: found 65085 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.39 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.45 A apart NBONDS: found 64979 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.39 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.33 A apart NBONDS: found 64957 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.43 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.45 A apart NBONDS: found 64942 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.34 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.39 A apart NBONDS: found 64857 intra-atom interactions NBONDS: found 64838 intra-atom interactions --------------- step= 19500 at 9.75000 ps -------------------------------- | E(kin)+E(total)=978.135 E(kin)=599.808 temperature=297.230 | | Etotal =378.327 grad(E)=67.391 E(BOND)=225.712 E(ANGL)=346.574 | | E(DIHE)=0.000 E(IMPR)=91.259 E(VDW )=-257.195 E(ELEC)=-139.876 | | E(CDIH)=4.437 E(NOE )=87.385 E(PLAN)=20.032 | ------------------------------------------------------------------------------- %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.44 A apart NBONDS: found 64828 intra-atom interactions NBONDS: found 64877 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.48 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.43 A apart NBONDS: found 64867 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.43 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.42 A apart NBONDS: found 64867 intra-atom interactions %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.43 A apart NBONDS: found 64876 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -O5' " only 1.49 A apart %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.39 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.49 A apart NBONDS: found 64827 intra-atom interactions %atoms "A -8 -CYT -HO2'" and "A -9 -URI -H5' " only 1.45 A apart %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.41 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.45 A apart NBONDS: found 64795 intra-atom interactions --------------- step= 19750 at 9.87500 ps -------------------------------- | E(kin)+E(total)=972.895 E(kin)=621.300 temperature=307.880 | | Etotal =351.595 grad(E)=68.431 E(BOND)=221.299 E(ANGL)=329.328 | | E(DIHE)=0.000 E(IMPR)=91.221 E(VDW )=-246.860 E(ELEC)=-139.023 | | E(CDIH)=1.636 E(NOE )=78.687 E(PLAN)=15.308 | ------------------------------------------------------------------------------- %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.45 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.48 A apart NBONDS: found 64845 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.36 A apart NBONDS: found 64901 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.46 A apart NBONDS: found 64913 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.40 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.46 A apart NBONDS: found 64952 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.38 A apart NBONDS: found 65012 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.46 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.49 A apart NBONDS: found 65103 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.42 A apart NBONDS: found 65103 intra-atom interactions --------------- step= 20000 at 10.00000 ps -------------------------------- | E(kin)+E(total)=959.285 E(kin)=627.571 temperature=310.988 | | Etotal =331.714 grad(E)=65.592 E(BOND)=191.724 E(ANGL)=345.271 | | E(DIHE)=0.000 E(IMPR)=89.402 E(VDW )=-249.052 E(ELEC)=-136.763 | | E(CDIH)=3.623 E(NOE )=70.837 E(PLAN)=16.671 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=961.014 E(kin)=605.457 temperature=300.029 | | Etotal =355.557 grad(E)=67.933 E(BOND)=216.193 E(ANGL)=343.610 | | E(DIHE)=0.000 E(IMPR)=96.650 E(VDW )=-251.106 E(ELEC)=-144.831 | | E(CDIH)=3.325 E(NOE )=72.689 E(PLAN)=19.026 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=10.428 E(kin)=12.299 temperature=6.095 | | Etotal =15.706 grad(E)=1.457 E(BOND)=9.895 E(ANGL)=11.458 | | E(DIHE)=0.000 E(IMPR)=6.384 E(VDW )=6.136 E(ELEC)=4.683 | | E(CDIH)=1.787 E(NOE )=7.602 E(PLAN)=1.832 | ------------------------------------------------------------------------------- --------------- averages for last 20000 steps ----------------------------- | E(kin)+E(total)=956.866 E(kin)=605.215 temperature=299.910 | | Etotal =351.651 grad(E)=66.268 E(BOND)=209.606 E(ANGL)=340.091 | | E(DIHE)=0.000 E(IMPR)=94.989 E(VDW )=-251.470 E(ELEC)=-139.780 | | E(CDIH)=3.424 E(NOE )=75.674 E(PLAN)=19.117 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 20000 steps ----------------------- | E(kin)+E(total)=16.991 E(kin)=13.762 temperature=6.820 | | Etotal =17.745 grad(E)=1.793 E(BOND)=10.954 E(ANGL)=12.723 | | E(DIHE)=0.000 E(IMPR)=6.971 E(VDW )=6.771 E(ELEC)=7.160 | | E(CDIH)=1.888 E(NOE )=8.788 E(PLAN)=2.442 | ------------------------------------------------------------------------------- %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.38 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.50 A apart NBONDS: found 65134 intra-atom interactions NBONDS: found 65147 intra-atom interactions NBONDS: found 65106 intra-atom interactions %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.49 A apart NBONDS: found 65113 intra-atom interactions %atoms "A -8 -CYT -HO2'" and "A -9 -URI -H5' " only 1.46 A apart NBONDS: found 65129 intra-atom interactions NBONDS: found 65045 intra-atom interactions --------------- step= 20250 at 10.12500 ps -------------------------------- | E(kin)+E(total)=983.506 E(kin)=592.732 temperature=293.723 | | Etotal =390.775 grad(E)=70.498 E(BOND)=233.185 E(ANGL)=343.926 | | E(DIHE)=0.000 E(IMPR)=100.849 E(VDW )=-250.568 E(ELEC)=-132.868 | | E(CDIH)=2.624 E(NOE )=70.858 E(PLAN)=22.769 | ------------------------------------------------------------------------------- NBONDS: found 65044 intra-atom interactions NBONDS: found 65028 intra-atom interactions NBONDS: found 65048 intra-atom interactions %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.49 A apart NBONDS: found 65078 intra-atom interactions %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.42 A apart NBONDS: found 65141 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.40 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.45 A apart NBONDS: found 65163 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.34 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.49 A apart NBONDS: found 65267 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.43 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.43 A apart NBONDS: found 65358 intra-atom interactions --------------- step= 20500 at 10.25000 ps -------------------------------- | E(kin)+E(total)=963.778 E(kin)=595.467 temperature=295.079 | | Etotal =368.311 grad(E)=68.300 E(BOND)=228.442 E(ANGL)=337.283 | | E(DIHE)=0.000 E(IMPR)=98.295 E(VDW )=-240.453 E(ELEC)=-136.263 | | E(CDIH)=3.228 E(NOE )=59.564 E(PLAN)=18.215 | ------------------------------------------------------------------------------- %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.34 A apart NBONDS: found 65448 intra-atom interactions NBONDS: found 65392 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.50 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.41 A apart NBONDS: found 65393 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.49 A apart NBONDS: found 65287 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.42 A apart NBONDS: found 65296 intra-atom interactions --------------- step= 20750 at 10.37500 ps -------------------------------- | E(kin)+E(total)=960.160 E(kin)=598.095 temperature=296.381 | | Etotal =362.065 grad(E)=69.666 E(BOND)=230.829 E(ANGL)=330.245 | | E(DIHE)=0.000 E(IMPR)=107.849 E(VDW )=-253.897 E(ELEC)=-141.575 | | E(CDIH)=7.454 E(NOE )=64.838 E(PLAN)=16.323 | ------------------------------------------------------------------------------- %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.44 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.46 A apart NBONDS: found 65156 intra-atom interactions %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.43 A apart NBONDS: found 65129 intra-atom interactions NBONDS: found 65165 intra-atom interactions %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.45 A apart NBONDS: found 65223 intra-atom interactions NBONDS: found 65317 intra-atom interactions --------------- step= 21000 at 10.50000 ps -------------------------------- | E(kin)+E(total)=958.324 E(kin)=592.216 temperature=293.468 | | Etotal =366.108 grad(E)=69.451 E(BOND)=211.547 E(ANGL)=347.406 | | E(DIHE)=0.000 E(IMPR)=108.364 E(VDW )=-254.323 E(ELEC)=-143.071 | | E(CDIH)=2.724 E(NOE )=74.608 E(PLAN)=18.853 | ------------------------------------------------------------------------------- %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.47 A apart NBONDS: found 65361 intra-atom interactions NBONDS: found 65424 intra-atom interactions NBONDS: found 65372 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.42 A apart NBONDS: found 65298 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.42 A apart NBONDS: found 65297 intra-atom interactions NBONDS: found 65351 intra-atom interactions %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.46 A apart %atoms "A -14 -ADE -O5' " and "A -14 -ADE -H8 " only 1.49 A apart NBONDS: found 65329 intra-atom interactions %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.42 A apart %atoms "A -14 -ADE -O5' " and "A -14 -ADE -H8 " only 1.45 A apart NBONDS: found 65274 intra-atom interactions --------------- step= 21250 at 10.62500 ps -------------------------------- | E(kin)+E(total)=956.937 E(kin)=596.129 temperature=295.407 | | Etotal =360.808 grad(E)=68.203 E(BOND)=228.314 E(ANGL)=339.651 | | E(DIHE)=0.000 E(IMPR)=85.280 E(VDW )=-255.713 E(ELEC)=-134.653 | | E(CDIH)=1.744 E(NOE )=74.631 E(PLAN)=21.555 | ------------------------------------------------------------------------------- %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.47 A apart NBONDS: found 65328 intra-atom interactions NBONDS: found 65399 intra-atom interactions NBONDS: found 65436 intra-atom interactions NBONDS: found 65467 intra-atom interactions %atoms "A -9 -URI -H5''" and "A -11 -ADE -H61 " only 1.47 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.45 A apart NBONDS: found 65461 intra-atom interactions %atoms "A -9 -URI -H5''" and "A -11 -ADE -H61 " only 1.45 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.48 A apart NBONDS: found 65525 intra-atom interactions %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.44 A apart NBONDS: found 65536 intra-atom interactions --------------- step= 21500 at 10.75000 ps -------------------------------- | E(kin)+E(total)=951.184 E(kin)=595.990 temperature=295.338 | | Etotal =355.194 grad(E)=68.351 E(BOND)=220.389 E(ANGL)=348.466 | | E(DIHE)=0.000 E(IMPR)=96.865 E(VDW )=-265.082 E(ELEC)=-145.372 | | E(CDIH)=7.155 E(NOE )=69.707 E(PLAN)=23.066 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -H5''" and "A -11 -ADE -H61 " only 1.49 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.48 A apart NBONDS: found 65514 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.41 A apart NBONDS: found 65715 intra-atom interactions NBONDS: found 65888 intra-atom interactions %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.44 A apart NBONDS: found 65927 intra-atom interactions %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.37 A apart NBONDS: found 65969 intra-atom interactions --------------- step= 21750 at 10.87500 ps -------------------------------- | E(kin)+E(total)=950.626 E(kin)=592.460 temperature=293.589 | | Etotal =358.166 grad(E)=67.537 E(BOND)=212.078 E(ANGL)=349.860 | | E(DIHE)=0.000 E(IMPR)=103.902 E(VDW )=-253.699 E(ELEC)=-149.766 | | E(CDIH)=3.071 E(NOE )=74.442 E(PLAN)=18.278 | ------------------------------------------------------------------------------- %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.50 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.33 A apart NBONDS: found 66037 intra-atom interactions %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.43 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.38 A apart NBONDS: found 66071 intra-atom interactions %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.46 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.41 A apart NBONDS: found 66064 intra-atom interactions %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.46 A apart %atoms "A -14 -ADE -O5' " and "A -14 -ADE -H8 " only 1.43 A apart NBONDS: found 66022 intra-atom interactions %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.45 A apart NBONDS: found 65910 intra-atom interactions %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.43 A apart NBONDS: found 65801 intra-atom interactions %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.48 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.49 A apart NBONDS: found 65754 intra-atom interactions NBONDS: found 65703 intra-atom interactions --------------- step= 22000 at 11.00000 ps -------------------------------- | E(kin)+E(total)=972.709 E(kin)=613.453 temperature=303.992 | | Etotal =359.255 grad(E)=68.163 E(BOND)=219.290 E(ANGL)=343.254 | | E(DIHE)=0.000 E(IMPR)=101.075 E(VDW )=-250.982 E(ELEC)=-139.565 | | E(CDIH)=3.651 E(NOE )=62.630 E(PLAN)=19.902 | ------------------------------------------------------------------------------- NBONDS: found 65678 intra-atom interactions %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.45 A apart NBONDS: found 65668 intra-atom interactions %atoms "A -9 -URI -H5''" and "A -11 -ADE -H61 " only 1.43 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.49 A apart NBONDS: found 65722 intra-atom interactions %atoms "A -9 -URI -H5''" and "A -11 -ADE -H61 " only 1.45 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.46 A apart NBONDS: found 65723 intra-atom interactions %atoms "A -9 -URI -H5''" and "A -11 -ADE -H61 " only 1.48 A apart NBONDS: found 65761 intra-atom interactions NBONDS: found 65756 intra-atom interactions --------------- step= 22250 at 11.12500 ps -------------------------------- | E(kin)+E(total)=950.965 E(kin)=605.650 temperature=300.125 | | Etotal =345.315 grad(E)=70.335 E(BOND)=215.834 E(ANGL)=343.827 | | E(DIHE)=0.000 E(IMPR)=94.629 E(VDW )=-259.751 E(ELEC)=-147.763 | | E(CDIH)=2.612 E(NOE )=76.482 E(PLAN)=19.445 | ------------------------------------------------------------------------------- NBONDS: found 65735 intra-atom interactions NBONDS: found 65701 intra-atom interactions %atoms "A -9 -URI -H5''" and "A -11 -ADE -H61 " only 1.47 A apart NBONDS: found 65671 intra-atom interactions %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.48 A apart NBONDS: found 65591 intra-atom interactions %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.43 A apart NBONDS: found 65635 intra-atom interactions %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.49 A apart NBONDS: found 65614 intra-atom interactions %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.47 A apart NBONDS: found 65556 intra-atom interactions %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.50 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.46 A apart NBONDS: found 65567 intra-atom interactions --------------- step= 22500 at 11.25000 ps -------------------------------- | E(kin)+E(total)=953.566 E(kin)=583.148 temperature=288.974 | | Etotal =370.418 grad(E)=71.210 E(BOND)=222.091 E(ANGL)=355.459 | | E(DIHE)=0.000 E(IMPR)=105.133 E(VDW )=-262.693 E(ELEC)=-152.864 | | E(CDIH)=2.549 E(NOE )=81.816 E(PLAN)=18.926 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=961.071 E(kin)=605.485 temperature=300.043 | | Etotal =355.585 grad(E)=68.061 E(BOND)=218.262 E(ANGL)=342.500 | | E(DIHE)=0.000 E(IMPR)=97.893 E(VDW )=-253.751 E(ELEC)=-141.410 | | E(CDIH)=3.457 E(NOE )=70.115 E(PLAN)=18.521 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=8.731 E(kin)=12.239 temperature=6.065 | | Etotal =14.620 grad(E)=1.397 E(BOND)=9.304 E(ANGL)=10.848 | | E(DIHE)=0.000 E(IMPR)=6.570 E(VDW )=7.293 E(ELEC)=4.767 | | E(CDIH)=1.770 E(NOE )=6.878 E(PLAN)=2.092 | ------------------------------------------------------------------------------- --------------- averages for last 22500 steps ----------------------------- | E(kin)+E(total)=957.333 E(kin)=605.245 temperature=299.924 | | Etotal =352.088 grad(E)=66.467 E(BOND)=210.568 E(ANGL)=340.359 | | E(DIHE)=0.000 E(IMPR)=95.312 E(VDW )=-251.724 E(ELEC)=-139.961 | | E(CDIH)=3.428 E(NOE )=75.056 E(PLAN)=19.051 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 22500 steps ----------------------- | E(kin)+E(total)=16.335 E(kin)=13.601 temperature=6.740 | | Etotal =17.469 grad(E)=1.842 E(BOND)=11.121 E(ANGL)=12.551 | | E(DIHE)=0.000 E(IMPR)=6.987 E(VDW )=6.868 E(ELEC)=6.954 | | E(CDIH)=1.875 E(NOE )=8.772 E(PLAN)=2.413 | ------------------------------------------------------------------------------- %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.42 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.48 A apart NBONDS: found 65696 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.41 A apart NBONDS: found 65715 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.40 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.48 A apart NBONDS: found 65726 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.44 A apart NBONDS: found 65767 intra-atom interactions %atoms "A -9 -URI -H5''" and "A -11 -ADE -H61 " only 1.45 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.47 A apart NBONDS: found 65784 intra-atom interactions %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.49 A apart NBONDS: found 65841 intra-atom interactions %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.49 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.44 A apart NBONDS: found 65890 intra-atom interactions --------------- step= 22750 at 11.37500 ps -------------------------------- | E(kin)+E(total)=945.730 E(kin)=630.404 temperature=312.392 | | Etotal =315.326 grad(E)=66.652 E(BOND)=214.123 E(ANGL)=340.235 | | E(DIHE)=0.000 E(IMPR)=88.804 E(VDW )=-265.060 E(ELEC)=-152.406 | | E(CDIH)=1.648 E(NOE )=67.596 E(PLAN)=20.385 | ------------------------------------------------------------------------------- %atoms "A -8 -CYT -HO2'" and "A -9 -URI -H5' " only 1.47 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.49 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.49 A apart NBONDS: found 65846 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.46 A apart NBONDS: found 65864 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.47 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.47 A apart NBONDS: found 65854 intra-atom interactions NBONDS: found 65864 intra-atom interactions %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.50 A apart NBONDS: found 65745 intra-atom interactions %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.42 A apart NBONDS: found 65638 intra-atom interactions %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.35 A apart NBONDS: found 65578 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -O5' " only 1.48 A apart %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.45 A apart NBONDS: found 65593 intra-atom interactions --------------- step= 23000 at 11.50000 ps -------------------------------- | E(kin)+E(total)=965.866 E(kin)=610.622 temperature=302.589 | | Etotal =355.245 grad(E)=68.782 E(BOND)=199.403 E(ANGL)=368.058 | | E(DIHE)=0.000 E(IMPR)=91.103 E(VDW )=-263.933 E(ELEC)=-143.660 | | E(CDIH)=4.332 E(NOE )=79.829 E(PLAN)=20.114 | ------------------------------------------------------------------------------- NBONDS: found 65538 intra-atom interactions %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.40 A apart NBONDS: found 65538 intra-atom interactions %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.49 A apart NBONDS: found 65546 intra-atom interactions %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.44 A apart NBONDS: found 65607 intra-atom interactions %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.48 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.45 A apart NBONDS: found 65585 intra-atom interactions %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.42 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.46 A apart NBONDS: found 65608 intra-atom interactions %atoms "A -8 -CYT -HO2'" and "A -9 -URI -H5' " only 1.46 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.49 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.44 A apart NBONDS: found 65616 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.49 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.50 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.43 A apart NBONDS: found 65690 intra-atom interactions %atoms "A -9 -URI -H5''" and "A -11 -ADE -H61 " only 1.49 A apart %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.42 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.43 A apart NBONDS: found 65719 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.48 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.49 A apart NBONDS: found 65771 intra-atom interactions --------------- step= 23250 at 11.62500 ps -------------------------------- | E(kin)+E(total)=962.975 E(kin)=613.911 temperature=304.219 | | Etotal =349.064 grad(E)=68.495 E(BOND)=213.495 E(ANGL)=330.594 | | E(DIHE)=0.000 E(IMPR)=108.822 E(VDW )=-243.595 E(ELEC)=-158.142 | | E(CDIH)=4.353 E(NOE )=74.418 E(PLAN)=19.119 | ------------------------------------------------------------------------------- %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.42 A apart NBONDS: found 65741 intra-atom interactions %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.47 A apart NBONDS: found 65724 intra-atom interactions %atoms "A -8 -CYT -HO2'" and "A -9 -URI -H5' " only 1.45 A apart NBONDS: found 65661 intra-atom interactions NBONDS: found 65592 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.44 A apart NBONDS: found 65513 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.28 A apart %atoms "A -14 -ADE -O5' " and "A -14 -ADE -H8 " only 1.45 A apart NBONDS: found 65446 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.37 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.46 A apart %atoms "A -14 -ADE -O5' " and "A -14 -ADE -H8 " only 1.42 A apart NBONDS: found 65346 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.48 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.47 A apart NBONDS: found 65362 intra-atom interactions --------------- step= 23500 at 11.75000 ps -------------------------------- | E(kin)+E(total)=957.142 E(kin)=601.066 temperature=297.854 | | Etotal =356.076 grad(E)=69.120 E(BOND)=232.476 E(ANGL)=353.224 | | E(DIHE)=0.000 E(IMPR)=91.436 E(VDW )=-263.142 E(ELEC)=-143.345 | | E(CDIH)=4.117 E(NOE )=64.476 E(PLAN)=16.835 | ------------------------------------------------------------------------------- %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.44 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.48 A apart NBONDS: found 65343 intra-atom interactions %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.46 A apart NBONDS: found 65383 intra-atom interactions %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.46 A apart NBONDS: found 65416 intra-atom interactions %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.50 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.47 A apart %atoms "A -14 -ADE -O5' " and "A -14 -ADE -H8 " only 1.50 A apart NBONDS: found 65452 intra-atom interactions %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.48 A apart NBONDS: found 65470 intra-atom interactions %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.46 A apart NBONDS: found 65476 intra-atom interactions %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.42 A apart NBONDS: found 65433 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.49 A apart NBONDS: found 65398 intra-atom interactions --------------- step= 23750 at 11.87500 ps -------------------------------- | E(kin)+E(total)=970.316 E(kin)=599.958 temperature=297.305 | | Etotal =370.358 grad(E)=72.791 E(BOND)=225.847 E(ANGL)=343.819 | | E(DIHE)=0.000 E(IMPR)=96.866 E(VDW )=-248.639 E(ELEC)=-139.928 | | E(CDIH)=4.785 E(NOE )=70.537 E(PLAN)=17.070 | ------------------------------------------------------------------------------- %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.35 A apart NBONDS: found 65340 intra-atom interactions %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.48 A apart NBONDS: found 65342 intra-atom interactions NBONDS: found 65309 intra-atom interactions %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.49 A apart NBONDS: found 65299 intra-atom interactions %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.48 A apart NBONDS: found 65327 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.43 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.48 A apart NBONDS: found 65302 intra-atom interactions %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.48 A apart NBONDS: found 65263 intra-atom interactions NBONDS: found 65210 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.45 A apart NBONDS: found 65054 intra-atom interactions --------------- step= 24000 at 12.00000 ps -------------------------------- | E(kin)+E(total)=968.476 E(kin)=628.394 temperature=311.396 | | Etotal =340.082 grad(E)=69.007 E(BOND)=196.195 E(ANGL)=343.490 | | E(DIHE)=0.000 E(IMPR)=102.421 E(VDW )=-256.526 E(ELEC)=-144.587 | | E(CDIH)=2.903 E(NOE )=76.463 E(PLAN)=19.723 | ------------------------------------------------------------------------------- %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.46 A apart %atoms "A -14 -ADE -O5' " and "A -14 -ADE -H8 " only 1.49 A apart NBONDS: found 65004 intra-atom interactions %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.48 A apart NBONDS: found 64933 intra-atom interactions %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.42 A apart %atoms "A -14 -ADE -O5' " and "A -14 -ADE -H8 " only 1.45 A apart NBONDS: found 64872 intra-atom interactions %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.49 A apart %atoms "A -14 -ADE -O5' " and "A -14 -ADE -H8 " only 1.49 A apart NBONDS: found 64864 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.48 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.43 A apart NBONDS: found 64856 intra-atom interactions %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.45 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.42 A apart NBONDS: found 64882 intra-atom interactions %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.45 A apart NBONDS: found 64844 intra-atom interactions %atoms "A -10 -CYT -O5' " and "A -10 -CYT -H6 " only 1.48 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.42 A apart NBONDS: found 64939 intra-atom interactions %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.42 A apart NBONDS: found 65064 intra-atom interactions --------------- step= 24250 at 12.12500 ps -------------------------------- | E(kin)+E(total)=962.074 E(kin)=610.546 temperature=302.551 | | Etotal =351.528 grad(E)=69.187 E(BOND)=218.310 E(ANGL)=346.946 | | E(DIHE)=0.000 E(IMPR)=97.499 E(VDW )=-245.230 E(ELEC)=-148.930 | | E(CDIH)=3.522 E(NOE )=61.638 E(PLAN)=17.773 | ------------------------------------------------------------------------------- %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.39 A apart NBONDS: found 65076 intra-atom interactions %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.41 A apart NBONDS: found 65133 intra-atom interactions %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.43 A apart NBONDS: found 65155 intra-atom interactions NBONDS: found 65181 intra-atom interactions NBONDS: found 65270 intra-atom interactions NBONDS: found 65306 intra-atom interactions NBONDS: found 65355 intra-atom interactions NBONDS: found 65462 intra-atom interactions --------------- step= 24500 at 12.25000 ps -------------------------------- | E(kin)+E(total)=973.615 E(kin)=585.041 temperature=289.912 | | Etotal =388.574 grad(E)=69.757 E(BOND)=236.596 E(ANGL)=360.654 | | E(DIHE)=0.000 E(IMPR)=100.956 E(VDW )=-251.935 E(ELEC)=-141.503 | | E(CDIH)=4.620 E(NOE )=63.087 E(PLAN)=16.100 | ------------------------------------------------------------------------------- NBONDS: found 65470 intra-atom interactions %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.44 A apart NBONDS: found 65518 intra-atom interactions %atoms "A -9 -URI -H5''" and "A -11 -ADE -H61 " only 1.47 A apart NBONDS: found 65548 intra-atom interactions %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.46 A apart NBONDS: found 65649 intra-atom interactions %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.43 A apart NBONDS: found 65716 intra-atom interactions %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.45 A apart NBONDS: found 65705 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.44 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.43 A apart NBONDS: found 65713 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.47 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.43 A apart NBONDS: found 65683 intra-atom interactions --------------- step= 24750 at 12.37500 ps -------------------------------- | E(kin)+E(total)=952.832 E(kin)=572.488 temperature=283.692 | | Etotal =380.345 grad(E)=69.968 E(BOND)=229.213 E(ANGL)=355.511 | | E(DIHE)=0.000 E(IMPR)=100.182 E(VDW )=-257.877 E(ELEC)=-142.152 | | E(CDIH)=5.183 E(NOE )=73.589 E(PLAN)=16.696 | ------------------------------------------------------------------------------- NBONDS: found 65711 intra-atom interactions %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.45 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.48 A apart NBONDS: found 65807 intra-atom interactions %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.48 A apart NBONDS: found 65878 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -O5' " only 1.49 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.50 A apart NBONDS: found 65927 intra-atom interactions %atoms "A -8 -CYT -HO2'" and "A -9 -URI -H5' " only 1.45 A apart NBONDS: found 66016 intra-atom interactions %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.34 A apart NBONDS: found 66125 intra-atom interactions --------------- step= 25000 at 12.50000 ps -------------------------------- | E(kin)+E(total)=965.508 E(kin)=609.823 temperature=302.193 | | Etotal =355.685 grad(E)=69.457 E(BOND)=220.991 E(ANGL)=345.313 | | E(DIHE)=0.000 E(IMPR)=93.357 E(VDW )=-247.972 E(ELEC)=-145.192 | | E(CDIH)=6.539 E(NOE )=61.656 E(PLAN)=20.993 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=960.418 E(kin)=605.448 temperature=300.025 | | Etotal =354.970 grad(E)=68.713 E(BOND)=218.774 E(ANGL)=349.039 | | E(DIHE)=0.000 E(IMPR)=95.713 E(VDW )=-254.528 E(ELEC)=-146.314 | | E(CDIH)=3.380 E(NOE )=70.901 E(PLAN)=18.005 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=9.809 E(kin)=13.006 temperature=6.445 | | Etotal =15.809 grad(E)=1.421 E(BOND)=9.572 E(ANGL)=11.512 | | E(DIHE)=0.000 E(IMPR)=6.739 E(VDW )=5.837 E(ELEC)=5.234 | | E(CDIH)=1.764 E(NOE )=6.662 E(PLAN)=2.045 | ------------------------------------------------------------------------------- --------------- averages for last 25000 steps ----------------------------- | E(kin)+E(total)=957.642 E(kin)=605.266 temperature=299.934 | | Etotal =352.376 grad(E)=66.692 E(BOND)=211.388 E(ANGL)=341.227 | | E(DIHE)=0.000 E(IMPR)=95.352 E(VDW )=-252.004 E(ELEC)=-140.597 | | E(CDIH)=3.423 E(NOE )=74.640 E(PLAN)=18.946 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 25000 steps ----------------------- | E(kin)+E(total)=15.831 E(kin)=13.543 temperature=6.711 | | Etotal =17.332 grad(E)=1.926 E(BOND)=11.248 E(ANGL)=12.721 | | E(DIHE)=0.000 E(IMPR)=6.964 E(VDW )=6.824 E(ELEC)=7.063 | | E(CDIH)=1.865 E(NOE )=8.675 E(PLAN)=2.399 | ------------------------------------------------------------------------------- %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.44 A apart NBONDS: found 66206 intra-atom interactions NBONDS: found 66279 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.49 A apart NBONDS: found 66244 intra-atom interactions %atoms "A -9 -URI -H5''" and "A -11 -ADE -H61 " only 1.48 A apart %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.49 A apart NBONDS: found 66184 intra-atom interactions %atoms "A -9 -URI -H5''" and "A -11 -ADE -H61 " only 1.46 A apart %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.42 A apart %atoms "A -14 -ADE -O5' " and "A -14 -ADE -H8 " only 1.48 A apart NBONDS: found 66133 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.45 A apart %atoms "A -14 -ADE -O5' " and "A -14 -ADE -H8 " only 1.46 A apart NBONDS: found 65984 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.48 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.44 A apart NBONDS: found 65911 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -H3' " only 1.50 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.38 A apart NBONDS: found 65859 intra-atom interactions --------------- step= 25250 at 12.62500 ps -------------------------------- | E(kin)+E(total)=959.390 E(kin)=619.890 temperature=307.181 | | Etotal =339.500 grad(E)=68.771 E(BOND)=205.507 E(ANGL)=353.534 | | E(DIHE)=0.000 E(IMPR)=101.593 E(VDW )=-267.050 E(ELEC)=-141.331 | | E(CDIH)=3.639 E(NOE )=64.111 E(PLAN)=19.495 | ------------------------------------------------------------------------------- %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.42 A apart NBONDS: found 65899 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.47 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.42 A apart NBONDS: found 65944 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.38 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.49 A apart NBONDS: found 65913 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.49 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.46 A apart NBONDS: found 65928 intra-atom interactions %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.42 A apart NBONDS: found 65940 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -H3' " only 1.48 A apart %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.42 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.41 A apart NBONDS: found 65972 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.49 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.45 A apart NBONDS: found 65907 intra-atom interactions %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.42 A apart NBONDS: found 65924 intra-atom interactions %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.39 A apart NBONDS: found 65939 intra-atom interactions --------------- step= 25500 at 12.75000 ps -------------------------------- | E(kin)+E(total)=955.512 E(kin)=603.090 temperature=298.856 | | Etotal =352.422 grad(E)=67.103 E(BOND)=220.933 E(ANGL)=344.159 | | E(DIHE)=0.000 E(IMPR)=95.791 E(VDW )=-255.380 E(ELEC)=-144.245 | | E(CDIH)=3.343 E(NOE )=69.705 E(PLAN)=18.116 | ------------------------------------------------------------------------------- %atoms "A -8 -CYT -HO2'" and "A -9 -URI -H5' " only 1.49 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.44 A apart NBONDS: found 65948 intra-atom interactions NBONDS: found 65995 intra-atom interactions %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.49 A apart NBONDS: found 66038 intra-atom interactions NBONDS: found 66040 intra-atom interactions %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.48 A apart NBONDS: found 66038 intra-atom interactions %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.47 A apart NBONDS: found 66056 intra-atom interactions %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.48 A apart NBONDS: found 66039 intra-atom interactions %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.48 A apart NBONDS: found 65999 intra-atom interactions %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.49 A apart NBONDS: found 65994 intra-atom interactions --------------- step= 25750 at 12.87500 ps -------------------------------- | E(kin)+E(total)=956.021 E(kin)=586.158 temperature=290.466 | | Etotal =369.863 grad(E)=69.328 E(BOND)=217.854 E(ANGL)=359.610 | | E(DIHE)=0.000 E(IMPR)=99.096 E(VDW )=-259.232 E(ELEC)=-143.615 | | E(CDIH)=0.155 E(NOE )=76.950 E(PLAN)=19.045 | ------------------------------------------------------------------------------- %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.48 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.48 A apart %atoms "A -14 -ADE -O5' " and "A -14 -ADE -H8 " only 1.48 A apart NBONDS: found 65982 intra-atom interactions NBONDS: found 66019 intra-atom interactions NBONDS: found 65954 intra-atom interactions NBONDS: found 65927 intra-atom interactions %atoms "A -8 -CYT -HO2'" and "A -9 -URI -H5' " only 1.47 A apart NBONDS: found 65853 intra-atom interactions NBONDS: found 65805 intra-atom interactions %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.46 A apart NBONDS: found 65806 intra-atom interactions NBONDS: found 65722 intra-atom interactions NBONDS: found 65660 intra-atom interactions --------------- step= 26000 at 13.00000 ps -------------------------------- | E(kin)+E(total)=956.421 E(kin)=601.995 temperature=298.314 | | Etotal =354.426 grad(E)=66.197 E(BOND)=211.060 E(ANGL)=340.373 | | E(DIHE)=0.000 E(IMPR)=100.053 E(VDW )=-252.687 E(ELEC)=-139.428 | | E(CDIH)=6.691 E(NOE )=69.627 E(PLAN)=18.737 | ------------------------------------------------------------------------------- %atoms "A -8 -CYT -HO2'" and "A -9 -URI -H5' " only 1.50 A apart NBONDS: found 65674 intra-atom interactions %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.46 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.47 A apart NBONDS: found 65632 intra-atom interactions %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.48 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.48 A apart NBONDS: found 65669 intra-atom interactions %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.40 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.48 A apart NBONDS: found 65778 intra-atom interactions %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.43 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.48 A apart NBONDS: found 65785 intra-atom interactions %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.41 A apart NBONDS: found 65761 intra-atom interactions %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.41 A apart NBONDS: found 65746 intra-atom interactions %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.48 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.47 A apart NBONDS: found 65792 intra-atom interactions --------------- step= 26250 at 13.12500 ps -------------------------------- | E(kin)+E(total)=950.281 E(kin)=617.566 temperature=306.030 | | Etotal =332.715 grad(E)=66.776 E(BOND)=223.038 E(ANGL)=336.239 | | E(DIHE)=0.000 E(IMPR)=96.140 E(VDW )=-263.798 E(ELEC)=-150.402 | | E(CDIH)=4.975 E(NOE )=65.856 E(PLAN)=20.667 | ------------------------------------------------------------------------------- %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.48 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.48 A apart NBONDS: found 65763 intra-atom interactions %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.49 A apart NBONDS: found 65775 intra-atom interactions %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.49 A apart NBONDS: found 65737 intra-atom interactions %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.47 A apart NBONDS: found 65745 intra-atom interactions %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.47 A apart NBONDS: found 65793 intra-atom interactions %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.47 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.45 A apart NBONDS: found 65854 intra-atom interactions %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.46 A apart NBONDS: found 65896 intra-atom interactions --------------- step= 26500 at 13.25000 ps -------------------------------- | E(kin)+E(total)=963.861 E(kin)=619.132 temperature=306.806 | | Etotal =344.729 grad(E)=68.626 E(BOND)=228.279 E(ANGL)=328.499 | | E(DIHE)=0.000 E(IMPR)=103.710 E(VDW )=-267.959 E(ELEC)=-148.676 | | E(CDIH)=2.906 E(NOE )=80.583 E(PLAN)=17.386 | ------------------------------------------------------------------------------- %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.44 A apart NBONDS: found 65935 intra-atom interactions NBONDS: found 65936 intra-atom interactions NBONDS: found 66003 intra-atom interactions NBONDS: found 66008 intra-atom interactions %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.50 A apart NBONDS: found 66016 intra-atom interactions %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.48 A apart NBONDS: found 66051 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -O5' " only 1.48 A apart NBONDS: found 66007 intra-atom interactions %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.49 A apart NBONDS: found 66020 intra-atom interactions --------------- step= 26750 at 13.37500 ps -------------------------------- | E(kin)+E(total)=955.838 E(kin)=602.730 temperature=298.678 | | Etotal =353.108 grad(E)=67.067 E(BOND)=221.512 E(ANGL)=347.965 | | E(DIHE)=0.000 E(IMPR)=92.105 E(VDW )=-247.919 E(ELEC)=-147.500 | | E(CDIH)=1.323 E(NOE )=66.353 E(PLAN)=19.269 | ------------------------------------------------------------------------------- %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.48 A apart NBONDS: found 65999 intra-atom interactions NBONDS: found 65960 intra-atom interactions %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.48 A apart NBONDS: found 65933 intra-atom interactions %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.44 A apart NBONDS: found 65959 intra-atom interactions %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.46 A apart NBONDS: found 65998 intra-atom interactions %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.45 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.44 A apart NBONDS: found 66005 intra-atom interactions --------------- step= 27000 at 13.50000 ps -------------------------------- | E(kin)+E(total)=949.626 E(kin)=610.675 temperature=302.615 | | Etotal =338.952 grad(E)=65.449 E(BOND)=215.911 E(ANGL)=336.599 | | E(DIHE)=0.000 E(IMPR)=89.662 E(VDW )=-260.765 E(ELEC)=-149.629 | | E(CDIH)=2.968 E(NOE )=81.120 E(PLAN)=23.085 | ------------------------------------------------------------------------------- %atoms "A -8 -CYT -HO2'" and "A -9 -URI -H5' " only 1.49 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.46 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.45 A apart NBONDS: found 66044 intra-atom interactions %atoms "A -9 -URI -H5''" and "A -11 -ADE -H61 " only 1.48 A apart %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.50 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.46 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.49 A apart NBONDS: found 66115 intra-atom interactions %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.50 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.48 A apart NBONDS: found 66122 intra-atom interactions NBONDS: found 66163 intra-atom interactions %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.49 A apart NBONDS: found 66164 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.45 A apart NBONDS: found 66029 intra-atom interactions %atoms "A -8 -CYT -HO2'" and "A -9 -URI -H5' " only 1.50 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.48 A apart NBONDS: found 66023 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.48 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.46 A apart NBONDS: found 65970 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.43 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.46 A apart NBONDS: found 65906 intra-atom interactions --------------- step= 27250 at 13.62500 ps -------------------------------- | E(kin)+E(total)=947.805 E(kin)=613.382 temperature=303.956 | | Etotal =334.424 grad(E)=67.106 E(BOND)=225.328 E(ANGL)=328.219 | | E(DIHE)=0.000 E(IMPR)=94.646 E(VDW )=-253.314 E(ELEC)=-152.206 | | E(CDIH)=3.450 E(NOE )=70.362 E(PLAN)=17.939 | ------------------------------------------------------------------------------- %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.48 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.46 A apart NBONDS: found 65804 intra-atom interactions %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.44 A apart NBONDS: found 65705 intra-atom interactions %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.50 A apart NBONDS: found 65656 intra-atom interactions %atoms "A -9 -URI -H5''" and "A -11 -ADE -H61 " only 1.50 A apart NBONDS: found 65590 intra-atom interactions %atoms "A -8 -CYT -HO2'" and "A -9 -URI -H5' " only 1.46 A apart NBONDS: found 65548 intra-atom interactions %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.49 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.49 A apart NBONDS: found 65590 intra-atom interactions %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.49 A apart NBONDS: found 65567 intra-atom interactions --------------- step= 27500 at 13.75000 ps -------------------------------- | E(kin)+E(total)=953.237 E(kin)=604.630 temperature=299.620 | | Etotal =348.607 grad(E)=66.194 E(BOND)=216.243 E(ANGL)=336.452 | | E(DIHE)=0.000 E(IMPR)=108.384 E(VDW )=-257.301 E(ELEC)=-150.327 | | E(CDIH)=0.713 E(NOE )=77.634 E(PLAN)=16.808 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=958.298 E(kin)=605.527 temperature=300.064 | | Etotal =352.771 grad(E)=67.662 E(BOND)=217.180 E(ANGL)=343.652 | | E(DIHE)=0.000 E(IMPR)=100.003 E(VDW )=-256.689 E(ELEC)=-146.048 | | E(CDIH)=2.929 E(NOE )=73.369 E(PLAN)=18.375 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=7.903 E(kin)=12.084 temperature=5.988 | | Etotal =14.002 grad(E)=1.492 E(BOND)=10.132 E(ANGL)=11.223 | | E(DIHE)=0.000 E(IMPR)=7.091 E(VDW )=6.233 E(ELEC)=4.310 | | E(CDIH)=1.812 E(NOE )=8.323 E(PLAN)=2.640 | ------------------------------------------------------------------------------- --------------- averages for last 27500 steps ----------------------------- | E(kin)+E(total)=957.701 E(kin)=605.289 temperature=299.946 | | Etotal =352.412 grad(E)=66.780 E(BOND)=211.915 E(ANGL)=341.447 | | E(DIHE)=0.000 E(IMPR)=95.775 E(VDW )=-252.430 E(ELEC)=-141.092 | | E(CDIH)=3.378 E(NOE )=74.525 E(PLAN)=18.895 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 27500 steps ----------------------- | E(kin)+E(total)=15.282 E(kin)=13.417 temperature=6.649 | | Etotal =17.057 grad(E)=1.911 E(BOND)=11.275 E(ANGL)=12.611 | | E(DIHE)=0.000 E(IMPR)=7.103 E(VDW )=6.905 E(ELEC)=7.035 | | E(CDIH)=1.865 E(NOE )=8.651 E(PLAN)=2.428 | ------------------------------------------------------------------------------- NBONDS: found 65625 intra-atom interactions %atoms "A -14 -ADE -O5' " and "A -14 -ADE -H8 " only 1.47 A apart NBONDS: found 65649 intra-atom interactions %atoms "A -14 -ADE -O5' " and "A -14 -ADE -H8 " only 1.48 A apart NBONDS: found 65665 intra-atom interactions NBONDS: found 65719 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.50 A apart NBONDS: found 65692 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.47 A apart NBONDS: found 65664 intra-atom interactions --------------- step= 27750 at 13.87500 ps -------------------------------- | E(kin)+E(total)=952.415 E(kin)=617.952 temperature=306.221 | | Etotal =334.463 grad(E)=67.481 E(BOND)=213.537 E(ANGL)=333.480 | | E(DIHE)=0.000 E(IMPR)=93.625 E(VDW )=-255.227 E(ELEC)=-148.985 | | E(CDIH)=3.021 E(NOE )=70.304 E(PLAN)=24.708 | ------------------------------------------------------------------------------- %atoms "A -8 -CYT -HO2'" and "A -9 -URI -H5' " only 1.42 A apart %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.45 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.50 A apart %atoms "A -14 -ADE -O5' " and "A -14 -ADE -H8 " only 1.48 A apart NBONDS: found 65635 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.46 A apart NBONDS: found 65646 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.46 A apart NBONDS: found 65604 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.48 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.49 A apart NBONDS: found 65603 intra-atom interactions %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.44 A apart NBONDS: found 65570 intra-atom interactions %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.43 A apart NBONDS: found 65449 intra-atom interactions %atoms "A -8 -CYT -HO2'" and "A -9 -URI -H5' " only 1.47 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.50 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.36 A apart NBONDS: found 65411 intra-atom interactions %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.48 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.42 A apart NBONDS: found 65424 intra-atom interactions --------------- step= 28000 at 14.00000 ps -------------------------------- | E(kin)+E(total)=952.191 E(kin)=603.368 temperature=298.994 | | Etotal =348.823 grad(E)=67.231 E(BOND)=218.399 E(ANGL)=340.146 | | E(DIHE)=0.000 E(IMPR)=99.430 E(VDW )=-261.794 E(ELEC)=-143.659 | | E(CDIH)=6.817 E(NOE )=68.509 E(PLAN)=20.974 | ------------------------------------------------------------------------------- %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.50 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.48 A apart NBONDS: found 65413 intra-atom interactions %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.46 A apart NBONDS: found 65380 intra-atom interactions %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.46 A apart NBONDS: found 65351 intra-atom interactions NBONDS: found 65356 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.33 A apart NBONDS: found 65324 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.36 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.50 A apart NBONDS: found 65324 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.49 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.46 A apart %atoms "A -14 -ADE -O5' " and "A -14 -ADE -H8 " only 1.45 A apart NBONDS: found 65262 intra-atom interactions --------------- step= 28250 at 14.12500 ps -------------------------------- | E(kin)+E(total)=962.602 E(kin)=611.629 temperature=303.088 | | Etotal =350.973 grad(E)=67.487 E(BOND)=209.159 E(ANGL)=342.213 | | E(DIHE)=0.000 E(IMPR)=97.551 E(VDW )=-252.737 E(ELEC)=-147.527 | | E(CDIH)=3.899 E(NOE )=83.196 E(PLAN)=15.219 | ------------------------------------------------------------------------------- %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.48 A apart %atoms "A -14 -ADE -O5' " and "A -14 -ADE -H8 " only 1.46 A apart NBONDS: found 65107 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.48 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.47 A apart %atoms "A -14 -ADE -O5' " and "A -14 -ADE -H8 " only 1.49 A apart NBONDS: found 65042 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.37 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.45 A apart NBONDS: found 64919 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.41 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.49 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.38 A apart NBONDS: found 64891 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.45 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.49 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.38 A apart NBONDS: found 64858 intra-atom interactions %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.36 A apart NBONDS: found 64813 intra-atom interactions %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.38 A apart NBONDS: found 64812 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.46 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.43 A apart NBONDS: found 64872 intra-atom interactions --------------- step= 28500 at 14.25000 ps -------------------------------- | E(kin)+E(total)=958.466 E(kin)=603.285 temperature=298.953 | | Etotal =355.181 grad(E)=68.060 E(BOND)=201.632 E(ANGL)=343.421 | | E(DIHE)=0.000 E(IMPR)=112.957 E(VDW )=-248.625 E(ELEC)=-141.341 | | E(CDIH)=2.589 E(NOE )=63.602 E(PLAN)=20.946 | ------------------------------------------------------------------------------- %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.41 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.38 A apart NBONDS: found 64952 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.41 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.48 A apart NBONDS: found 65001 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.36 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.43 A apart NBONDS: found 64968 intra-atom interactions NBONDS: found 64989 intra-atom interactions NBONDS: found 64907 intra-atom interactions NBONDS: found 64871 intra-atom interactions --------------- step= 28750 at 14.37500 ps -------------------------------- | E(kin)+E(total)=959.451 E(kin)=605.998 temperature=300.297 | | Etotal =353.454 grad(E)=65.278 E(BOND)=224.049 E(ANGL)=337.872 | | E(DIHE)=0.000 E(IMPR)=92.049 E(VDW )=-259.788 E(ELEC)=-143.810 | | E(CDIH)=6.380 E(NOE )=80.731 E(PLAN)=15.971 | ------------------------------------------------------------------------------- NBONDS: found 64752 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.42 A apart NBONDS: found 64617 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.43 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.44 A apart NBONDS: found 64573 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.41 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.50 A apart NBONDS: found 64499 intra-atom interactions NBONDS: found 64413 intra-atom interactions %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.46 A apart NBONDS: found 64401 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.43 A apart NBONDS: found 64399 intra-atom interactions --------------- step= 29000 at 14.50000 ps -------------------------------- | E(kin)+E(total)=963.762 E(kin)=616.751 temperature=305.626 | | Etotal =347.011 grad(E)=67.205 E(BOND)=196.726 E(ANGL)=350.277 | | E(DIHE)=0.000 E(IMPR)=101.782 E(VDW )=-247.371 E(ELEC)=-152.051 | | E(CDIH)=1.638 E(NOE )=77.671 E(PLAN)=18.339 | ------------------------------------------------------------------------------- %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.44 A apart NBONDS: found 64417 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.42 A apart NBONDS: found 64438 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.40 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.47 A apart NBONDS: found 64538 intra-atom interactions %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.46 A apart NBONDS: found 64637 intra-atom interactions NBONDS: found 64728 intra-atom interactions %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.47 A apart NBONDS: found 64822 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.39 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.49 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.48 A apart NBONDS: found 64953 intra-atom interactions --------------- step= 29250 at 14.62500 ps -------------------------------- | E(kin)+E(total)=975.191 E(kin)=581.992 temperature=288.402 | | Etotal =393.199 grad(E)=68.388 E(BOND)=235.756 E(ANGL)=345.668 | | E(DIHE)=0.000 E(IMPR)=97.437 E(VDW )=-240.610 E(ELEC)=-145.816 | | E(CDIH)=2.594 E(NOE )=77.164 E(PLAN)=21.006 | ------------------------------------------------------------------------------- %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.45 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.45 A apart NBONDS: found 65054 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.30 A apart NBONDS: found 65110 intra-atom interactions NBONDS: found 65139 intra-atom interactions %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.48 A apart NBONDS: found 65184 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.46 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.47 A apart NBONDS: found 65163 intra-atom interactions --------------- step= 29500 at 14.75000 ps -------------------------------- | E(kin)+E(total)=976.623 E(kin)=627.437 temperature=310.921 | | Etotal =349.186 grad(E)=67.255 E(BOND)=199.875 E(ANGL)=341.381 | | E(DIHE)=0.000 E(IMPR)=105.675 E(VDW )=-248.797 E(ELEC)=-144.323 | | E(CDIH)=3.527 E(NOE )=71.296 E(PLAN)=20.552 | ------------------------------------------------------------------------------- %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.41 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.39 A apart NBONDS: found 65140 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.45 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.47 A apart NBONDS: found 65158 intra-atom interactions %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.45 A apart NBONDS: found 65172 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.40 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.48 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.46 A apart NBONDS: found 65194 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.29 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.43 A apart NBONDS: found 65286 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.47 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.47 A apart NBONDS: found 65369 intra-atom interactions --------------- step= 29750 at 14.87500 ps -------------------------------- | E(kin)+E(total)=967.928 E(kin)=599.257 temperature=296.957 | | Etotal =368.671 grad(E)=68.591 E(BOND)=220.513 E(ANGL)=364.614 | | E(DIHE)=0.000 E(IMPR)=86.742 E(VDW )=-248.059 E(ELEC)=-152.545 | | E(CDIH)=0.713 E(NOE )=77.354 E(PLAN)=19.339 | ------------------------------------------------------------------------------- %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.41 A apart NBONDS: found 65374 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.43 A apart NBONDS: found 65309 intra-atom interactions NBONDS: found 65344 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.40 A apart NBONDS: found 65114 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.48 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.49 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.46 A apart NBONDS: found 64967 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.44 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.44 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.48 A apart NBONDS: found 64916 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.28 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.47 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.42 A apart NBONDS: found 64870 intra-atom interactions --------------- step= 30000 at 15.00000 ps -------------------------------- | E(kin)+E(total)=971.771 E(kin)=592.648 temperature=293.682 | | Etotal =379.123 grad(E)=68.350 E(BOND)=199.632 E(ANGL)=365.395 | | E(DIHE)=0.000 E(IMPR)=105.615 E(VDW )=-246.475 E(ELEC)=-143.798 | | E(CDIH)=2.236 E(NOE )=78.401 E(PLAN)=18.118 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=961.249 E(kin)=605.407 temperature=300.004 | | Etotal =355.842 grad(E)=67.339 E(BOND)=219.685 E(ANGL)=342.192 | | E(DIHE)=0.000 E(IMPR)=97.005 E(VDW )=-250.431 E(ELEC)=-146.927 | | E(CDIH)=3.253 E(NOE )=71.782 E(PLAN)=19.284 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=8.865 E(kin)=13.146 temperature=6.514 | | Etotal =15.341 grad(E)=1.362 E(BOND)=9.844 E(ANGL)=11.683 | | E(DIHE)=0.000 E(IMPR)=7.127 E(VDW )=6.219 E(ELEC)=4.502 | | E(CDIH)=1.717 E(NOE )=7.295 E(PLAN)=2.136 | ------------------------------------------------------------------------------- --------------- averages for last 30000 steps ----------------------------- | E(kin)+E(total)=957.997 E(kin)=605.299 temperature=299.951 | | Etotal =352.698 grad(E)=66.826 E(BOND)=212.562 E(ANGL)=341.509 | | E(DIHE)=0.000 E(IMPR)=95.877 E(VDW )=-252.264 E(ELEC)=-141.578 | | E(CDIH)=3.368 E(NOE )=74.296 E(PLAN)=18.927 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 30000 steps ----------------------- | E(kin)+E(total)=14.886 E(kin)=13.395 temperature=6.638 | | Etotal =16.947 grad(E)=1.878 E(BOND)=11.368 E(ANGL)=12.538 | | E(DIHE)=0.000 E(IMPR)=7.113 E(VDW )=6.873 E(ELEC)=7.047 | | E(CDIH)=1.854 E(NOE )=8.580 E(PLAN)=2.407 | ------------------------------------------------------------------------------- %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.37 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.46 A apart NBONDS: found 64825 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.44 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.46 A apart NBONDS: found 64944 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.34 A apart NBONDS: found 64979 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.49 A apart NBONDS: found 65035 intra-atom interactions %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.46 A apart NBONDS: found 65035 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.49 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.47 A apart NBONDS: found 64979 intra-atom interactions %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.46 A apart NBONDS: found 64922 intra-atom interactions --------------- step= 30250 at 15.12500 ps -------------------------------- | E(kin)+E(total)=946.832 E(kin)=610.490 temperature=302.523 | | Etotal =336.342 grad(E)=66.922 E(BOND)=213.988 E(ANGL)=343.966 | | E(DIHE)=0.000 E(IMPR)=85.432 E(VDW )=-257.304 E(ELEC)=-152.801 | | E(CDIH)=2.611 E(NOE )=82.288 E(PLAN)=18.162 | ------------------------------------------------------------------------------- %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.42 A apart NBONDS: found 64829 intra-atom interactions %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.43 A apart NBONDS: found 64765 intra-atom interactions %atoms "A -9 -URI -H5''" and "A -11 -ADE -H61 " only 1.49 A apart NBONDS: found 64772 intra-atom interactions %atoms "A -14 -ADE -O5' " and "A -14 -ADE -H8 " only 1.48 A apart NBONDS: found 64780 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.45 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.48 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.47 A apart NBONDS: found 64765 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.42 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.48 A apart NBONDS: found 64801 intra-atom interactions %atoms "A -9 -URI -H5''" and "A -11 -ADE -H61 " only 1.43 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.49 A apart NBONDS: found 64832 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.41 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.42 A apart NBONDS: found 64909 intra-atom interactions --------------- step= 30500 at 15.25000 ps -------------------------------- | E(kin)+E(total)=966.018 E(kin)=623.571 temperature=309.005 | | Etotal =342.448 grad(E)=66.701 E(BOND)=211.412 E(ANGL)=342.921 | | E(DIHE)=0.000 E(IMPR)=93.405 E(VDW )=-249.818 E(ELEC)=-146.523 | | E(CDIH)=0.544 E(NOE )=72.468 E(PLAN)=18.038 | ------------------------------------------------------------------------------- NBONDS: found 64937 intra-atom interactions %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.49 A apart NBONDS: found 65040 intra-atom interactions NBONDS: found 65138 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.46 A apart NBONDS: found 65205 intra-atom interactions %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.49 A apart NBONDS: found 65276 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.46 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.45 A apart NBONDS: found 65362 intra-atom interactions NBONDS: found 65491 intra-atom interactions --------------- step= 30750 at 15.37500 ps -------------------------------- | E(kin)+E(total)=950.354 E(kin)=619.262 temperature=306.871 | | Etotal =331.091 grad(E)=65.975 E(BOND)=208.123 E(ANGL)=319.221 | | E(DIHE)=0.000 E(IMPR)=97.552 E(VDW )=-241.000 E(ELEC)=-144.404 | | E(CDIH)=2.500 E(NOE )=70.237 E(PLAN)=18.862 | ------------------------------------------------------------------------------- %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.40 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.49 A apart NBONDS: found 65537 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.41 A apart NBONDS: found 65549 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.46 A apart %atoms "A -14 -ADE -O5' " and "A -14 -ADE -H8 " only 1.46 A apart NBONDS: found 65554 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.37 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.48 A apart NBONDS: found 65452 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.37 A apart NBONDS: found 65423 intra-atom interactions NBONDS: found 65424 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.40 A apart NBONDS: found 65450 intra-atom interactions --------------- step= 31000 at 15.50000 ps -------------------------------- | E(kin)+E(total)=963.888 E(kin)=610.847 temperature=302.700 | | Etotal =353.041 grad(E)=66.852 E(BOND)=220.883 E(ANGL)=344.500 | | E(DIHE)=0.000 E(IMPR)=90.334 E(VDW )=-253.261 E(ELEC)=-145.630 | | E(CDIH)=6.128 E(NOE )=74.199 E(PLAN)=15.888 | ------------------------------------------------------------------------------- NBONDS: found 65503 intra-atom interactions NBONDS: found 65456 intra-atom interactions NBONDS: found 65445 intra-atom interactions %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.45 A apart NBONDS: found 65319 intra-atom interactions %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.43 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.42 A apart NBONDS: found 65269 intra-atom interactions %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.49 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.47 A apart NBONDS: found 65099 intra-atom interactions --------------- step= 31250 at 15.62500 ps -------------------------------- | E(kin)+E(total)=960.067 E(kin)=613.642 temperature=304.085 | | Etotal =346.424 grad(E)=68.262 E(BOND)=215.646 E(ANGL)=337.938 | | E(DIHE)=0.000 E(IMPR)=92.342 E(VDW )=-243.618 E(ELEC)=-145.712 | | E(CDIH)=4.098 E(NOE )=68.934 E(PLAN)=16.796 | ------------------------------------------------------------------------------- NBONDS: found 65008 intra-atom interactions NBONDS: found 64980 intra-atom interactions NBONDS: found 64946 intra-atom interactions %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.45 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.50 A apart %atoms "A -14 -ADE -O5' " and "A -14 -ADE -H8 " only 1.47 A apart NBONDS: found 64885 intra-atom interactions %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.43 A apart NBONDS: found 64902 intra-atom interactions %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.43 A apart NBONDS: found 64932 intra-atom interactions %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.43 A apart NBONDS: found 64960 intra-atom interactions %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.41 A apart NBONDS: found 65005 intra-atom interactions --------------- step= 31500 at 15.75000 ps -------------------------------- | E(kin)+E(total)=981.656 E(kin)=590.994 temperature=292.862 | | Etotal =390.662 grad(E)=68.397 E(BOND)=230.505 E(ANGL)=364.526 | | E(DIHE)=0.000 E(IMPR)=100.354 E(VDW )=-242.339 E(ELEC)=-145.236 | | E(CDIH)=1.225 E(NOE )=63.504 E(PLAN)=18.121 | ------------------------------------------------------------------------------- %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.42 A apart NBONDS: found 65012 intra-atom interactions %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.43 A apart NBONDS: found 64972 intra-atom interactions %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.44 A apart NBONDS: found 64954 intra-atom interactions %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.45 A apart NBONDS: found 64851 intra-atom interactions %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.49 A apart NBONDS: found 64861 intra-atom interactions NBONDS: found 64849 intra-atom interactions %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.49 A apart NBONDS: found 64816 intra-atom interactions %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.47 A apart NBONDS: found 64767 intra-atom interactions --------------- step= 31750 at 15.87500 ps -------------------------------- | E(kin)+E(total)=964.893 E(kin)=596.447 temperature=295.564 | | Etotal =368.447 grad(E)=69.067 E(BOND)=235.155 E(ANGL)=337.459 | | E(DIHE)=0.000 E(IMPR)=97.786 E(VDW )=-260.316 E(ELEC)=-141.534 | | E(CDIH)=1.417 E(NOE )=79.797 E(PLAN)=18.682 | ------------------------------------------------------------------------------- %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.48 A apart NBONDS: found 64768 intra-atom interactions %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.49 A apart NBONDS: found 64871 intra-atom interactions NBONDS: found 64869 intra-atom interactions %atoms "A -9 -URI -H5''" and "A -11 -ADE -H61 " only 1.49 A apart NBONDS: found 64848 intra-atom interactions NBONDS: found 64867 intra-atom interactions NBONDS: found 64872 intra-atom interactions NBONDS: found 64956 intra-atom interactions NBONDS: found 64978 intra-atom interactions --------------- step= 32000 at 16.00000 ps -------------------------------- | E(kin)+E(total)=972.588 E(kin)=604.909 temperature=299.758 | | Etotal =367.678 grad(E)=67.333 E(BOND)=247.908 E(ANGL)=340.646 | | E(DIHE)=0.000 E(IMPR)=79.587 E(VDW )=-258.623 E(ELEC)=-145.772 | | E(CDIH)=3.883 E(NOE )=78.828 E(PLAN)=21.220 | ------------------------------------------------------------------------------- %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.47 A apart NBONDS: found 65089 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.45 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.50 A apart NBONDS: found 65166 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.45 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.47 A apart NBONDS: found 65218 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.37 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.50 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.46 A apart NBONDS: found 65227 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.27 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.50 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.43 A apart NBONDS: found 65261 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.44 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.48 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.46 A apart NBONDS: found 65293 intra-atom interactions --------------- step= 32250 at 16.12500 ps -------------------------------- | E(kin)+E(total)=965.230 E(kin)=591.979 temperature=293.350 | | Etotal =373.251 grad(E)=68.762 E(BOND)=234.441 E(ANGL)=361.599 | | E(DIHE)=0.000 E(IMPR)=91.055 E(VDW )=-250.324 E(ELEC)=-147.403 | | E(CDIH)=2.486 E(NOE )=62.140 E(PLAN)=19.258 | ------------------------------------------------------------------------------- %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.48 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.46 A apart NBONDS: found 65253 intra-atom interactions %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.40 A apart NBONDS: found 65202 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -O5' " only 1.45 A apart %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.48 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.45 A apart NBONDS: found 65143 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.42 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.40 A apart NBONDS: found 65148 intra-atom interactions %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.39 A apart NBONDS: found 65155 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.43 A apart %atoms "A -14 -ADE -O5' " and "A -14 -ADE -H8 " only 1.48 A apart NBONDS: found 65194 intra-atom interactions --------------- step= 32500 at 16.25000 ps -------------------------------- | E(kin)+E(total)=967.026 E(kin)=587.661 temperature=291.211 | | Etotal =379.364 grad(E)=71.150 E(BOND)=229.602 E(ANGL)=354.546 | | E(DIHE)=0.000 E(IMPR)=93.547 E(VDW )=-251.749 E(ELEC)=-137.040 | | E(CDIH)=1.303 E(NOE )=73.367 E(PLAN)=15.789 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=960.910 E(kin)=605.510 temperature=300.056 | | Etotal =355.399 grad(E)=67.888 E(BOND)=223.598 E(ANGL)=341.791 | | E(DIHE)=0.000 E(IMPR)=93.955 E(VDW )=-250.778 E(ELEC)=-146.720 | | E(CDIH)=3.076 E(NOE )=71.876 E(PLAN)=18.603 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=9.982 E(kin)=12.687 temperature=6.287 | | Etotal =15.705 grad(E)=1.347 E(BOND)=10.917 E(ANGL)=11.764 | | E(DIHE)=0.000 E(IMPR)=6.373 E(VDW )=5.895 E(ELEC)=4.244 | | E(CDIH)=1.758 E(NOE )=8.129 E(PLAN)=2.188 | ------------------------------------------------------------------------------- --------------- averages for last 32500 steps ----------------------------- | E(kin)+E(total)=958.221 E(kin)=605.315 temperature=299.959 | | Etotal =352.905 grad(E)=66.908 E(BOND)=213.411 E(ANGL)=341.531 | | E(DIHE)=0.000 E(IMPR)=95.729 E(VDW )=-252.149 E(ELEC)=-141.974 | | E(CDIH)=3.345 E(NOE )=74.110 E(PLAN)=18.902 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 32500 steps ----------------------- | E(kin)+E(total)=14.588 E(kin)=13.342 temperature=6.611 | | Etotal =16.870 grad(E)=1.864 E(BOND)=11.709 E(ANGL)=12.481 | | E(DIHE)=0.000 E(IMPR)=7.077 E(VDW )=6.814 E(ELEC)=7.007 | | E(CDIH)=1.848 E(NOE )=8.570 E(PLAN)=2.392 | ------------------------------------------------------------------------------- %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.46 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.47 A apart %atoms "A -14 -ADE -O5' " and "A -14 -ADE -H8 " only 1.50 A apart NBONDS: found 65224 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.43 A apart NBONDS: found 65206 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.48 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.48 A apart NBONDS: found 65275 intra-atom interactions %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.48 A apart NBONDS: found 65401 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.44 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.50 A apart NBONDS: found 65482 intra-atom interactions NBONDS: found 65493 intra-atom interactions --------------- step= 32750 at 16.37500 ps -------------------------------- | E(kin)+E(total)=971.285 E(kin)=606.891 temperature=300.740 | | Etotal =364.394 grad(E)=66.876 E(BOND)=223.114 E(ANGL)=355.166 | | E(DIHE)=0.000 E(IMPR)=96.541 E(VDW )=-243.022 E(ELEC)=-154.215 | | E(CDIH)=3.828 E(NOE )=68.232 E(PLAN)=14.749 | ------------------------------------------------------------------------------- %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.46 A apart NBONDS: found 65468 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -H3' " only 1.49 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.43 A apart NBONDS: found 65446 intra-atom interactions %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.48 A apart NBONDS: found 65388 intra-atom interactions %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.49 A apart NBONDS: found 65361 intra-atom interactions NBONDS: found 65265 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.44 A apart %atoms "A -14 -ADE -O5' " and "A -14 -ADE -H8 " only 1.48 A apart NBONDS: found 65166 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.42 A apart %atoms "A -14 -ADE -O5' " and "A -14 -ADE -H8 " only 1.48 A apart NBONDS: found 65098 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.38 A apart NBONDS: found 65081 intra-atom interactions --------------- step= 33000 at 16.50000 ps -------------------------------- | E(kin)+E(total)=946.496 E(kin)=594.265 temperature=294.483 | | Etotal =352.231 grad(E)=70.297 E(BOND)=217.252 E(ANGL)=346.897 | | E(DIHE)=0.000 E(IMPR)=104.411 E(VDW )=-255.484 E(ELEC)=-151.493 | | E(CDIH)=3.901 E(NOE )=68.049 E(PLAN)=18.697 | ------------------------------------------------------------------------------- %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.47 A apart NBONDS: found 65091 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.48 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.49 A apart %atoms "A -14 -ADE -O5' " and "A -14 -ADE -H8 " only 1.49 A apart NBONDS: found 65089 intra-atom interactions NBONDS: found 65113 intra-atom interactions %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.46 A apart NBONDS: found 65152 intra-atom interactions NBONDS: found 65175 intra-atom interactions %atoms "A -9 -URI -H5''" and "A -11 -ADE -H61 " only 1.48 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.46 A apart NBONDS: found 65202 intra-atom interactions --------------- step= 33250 at 16.62500 ps -------------------------------- | E(kin)+E(total)=959.281 E(kin)=611.930 temperature=303.237 | | Etotal =347.351 grad(E)=67.243 E(BOND)=215.888 E(ANGL)=334.917 | | E(DIHE)=0.000 E(IMPR)=96.713 E(VDW )=-248.507 E(ELEC)=-151.017 | | E(CDIH)=5.076 E(NOE )=74.417 E(PLAN)=19.863 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -H5''" and "A -11 -ADE -H61 " only 1.50 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.50 A apart NBONDS: found 65186 intra-atom interactions %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.48 A apart NBONDS: found 65182 intra-atom interactions %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.43 A apart NBONDS: found 65219 intra-atom interactions NBONDS: found 65135 intra-atom interactions %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.46 A apart NBONDS: found 65120 intra-atom interactions NBONDS: found 65068 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.41 A apart NBONDS: found 65031 intra-atom interactions --------------- step= 33500 at 16.75000 ps -------------------------------- | E(kin)+E(total)=973.472 E(kin)=601.529 temperature=298.083 | | Etotal =371.943 grad(E)=68.206 E(BOND)=224.737 E(ANGL)=342.031 | | E(DIHE)=0.000 E(IMPR)=104.404 E(VDW )=-260.930 E(ELEC)=-147.081 | | E(CDIH)=1.335 E(NOE )=83.949 E(PLAN)=23.498 | ------------------------------------------------------------------------------- %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.50 A apart NBONDS: found 64909 intra-atom interactions %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.48 A apart NBONDS: found 64916 intra-atom interactions %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.49 A apart NBONDS: found 64909 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.36 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.50 A apart NBONDS: found 64875 intra-atom interactions NBONDS: found 64975 intra-atom interactions --------------- step= 33750 at 16.87500 ps -------------------------------- | E(kin)+E(total)=969.691 E(kin)=584.706 temperature=289.746 | | Etotal =384.985 grad(E)=69.030 E(BOND)=226.515 E(ANGL)=360.769 | | E(DIHE)=0.000 E(IMPR)=110.354 E(VDW )=-249.725 E(ELEC)=-144.944 | | E(CDIH)=1.032 E(NOE )=60.839 E(PLAN)=20.144 | ------------------------------------------------------------------------------- NBONDS: found 65100 intra-atom interactions %atoms "A -14 -ADE -O5' " and "A -14 -ADE -H8 " only 1.48 A apart NBONDS: found 65146 intra-atom interactions NBONDS: found 65136 intra-atom interactions %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.43 A apart NBONDS: found 65106 intra-atom interactions NBONDS: found 65126 intra-atom interactions --------------- step= 34000 at 17.00000 ps -------------------------------- | E(kin)+E(total)=964.217 E(kin)=595.414 temperature=295.053 | | Etotal =368.803 grad(E)=69.198 E(BOND)=243.962 E(ANGL)=338.758 | | E(DIHE)=0.000 E(IMPR)=95.281 E(VDW )=-257.274 E(ELEC)=-146.832 | | E(CDIH)=1.501 E(NOE )=73.429 E(PLAN)=19.977 | ------------------------------------------------------------------------------- %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.38 A apart NBONDS: found 65144 intra-atom interactions NBONDS: found 65297 intra-atom interactions %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.47 A apart NBONDS: found 65425 intra-atom interactions %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.45 A apart NBONDS: found 65523 intra-atom interactions %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.45 A apart NBONDS: found 65630 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.48 A apart NBONDS: found 65572 intra-atom interactions --------------- step= 34250 at 17.12500 ps -------------------------------- | E(kin)+E(total)=963.872 E(kin)=594.587 temperature=294.643 | | Etotal =369.285 grad(E)=68.884 E(BOND)=238.270 E(ANGL)=342.720 | | E(DIHE)=0.000 E(IMPR)=90.539 E(VDW )=-250.902 E(ELEC)=-153.354 | | E(CDIH)=3.708 E(NOE )=79.706 E(PLAN)=18.597 | ------------------------------------------------------------------------------- %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.47 A apart NBONDS: found 65516 intra-atom interactions %atoms "A -9 -URI -H5''" and "A -11 -ADE -H61 " only 1.45 A apart %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.29 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.50 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.49 A apart NBONDS: found 65475 intra-atom interactions %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.49 A apart %atoms "A -14 -ADE -O5' " and "A -14 -ADE -H8 " only 1.49 A apart NBONDS: found 65424 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.39 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.48 A apart %atoms "A -14 -ADE -O5' " and "A -14 -ADE -H8 " only 1.48 A apart NBONDS: found 65424 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.47 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.49 A apart NBONDS: found 65452 intra-atom interactions --------------- step= 34500 at 17.25000 ps -------------------------------- | E(kin)+E(total)=946.305 E(kin)=575.550 temperature=285.209 | | Etotal =370.755 grad(E)=68.090 E(BOND)=232.566 E(ANGL)=354.929 | | E(DIHE)=0.000 E(IMPR)=94.207 E(VDW )=-259.788 E(ELEC)=-145.781 | | E(CDIH)=2.954 E(NOE )=74.365 E(PLAN)=17.303 | ------------------------------------------------------------------------------- %atoms "A -14 -ADE -O5' " and "A -14 -ADE -H8 " only 1.50 A apart NBONDS: found 65557 intra-atom interactions NBONDS: found 65650 intra-atom interactions %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.48 A apart NBONDS: found 65786 intra-atom interactions %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.49 A apart NBONDS: found 65833 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.49 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.46 A apart NBONDS: found 65833 intra-atom interactions %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.43 A apart NBONDS: found 65790 intra-atom interactions --------------- step= 34750 at 17.37500 ps -------------------------------- | E(kin)+E(total)=949.098 E(kin)=614.637 temperature=304.579 | | Etotal =334.461 grad(E)=66.600 E(BOND)=215.668 E(ANGL)=334.326 | | E(DIHE)=0.000 E(IMPR)=101.200 E(VDW )=-262.231 E(ELEC)=-148.929 | | E(CDIH)=5.610 E(NOE )=73.518 E(PLAN)=15.300 | ------------------------------------------------------------------------------- %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.50 A apart NBONDS: found 65717 intra-atom interactions %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.43 A apart NBONDS: found 65691 intra-atom interactions %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.50 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.45 A apart NBONDS: found 65650 intra-atom interactions %atoms "A -9 -URI -H5''" and "A -11 -ADE -H61 " only 1.47 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.45 A apart %atoms "A -14 -ADE -O5' " and "A -14 -ADE -H8 " only 1.49 A apart NBONDS: found 65557 intra-atom interactions %atoms "A -9 -URI -H5''" and "A -11 -ADE -H61 " only 1.48 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.47 A apart NBONDS: found 65491 intra-atom interactions %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.48 A apart NBONDS: found 65438 intra-atom interactions %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.45 A apart NBONDS: found 65354 intra-atom interactions --------------- step= 35000 at 17.50000 ps -------------------------------- | E(kin)+E(total)=959.602 E(kin)=589.203 temperature=291.975 | | Etotal =370.399 grad(E)=68.858 E(BOND)=227.503 E(ANGL)=359.850 | | E(DIHE)=0.000 E(IMPR)=99.626 E(VDW )=-258.648 E(ELEC)=-142.211 | | E(CDIH)=6.272 E(NOE )=61.608 E(PLAN)=16.398 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=960.473 E(kin)=605.510 temperature=300.056 | | Etotal =354.964 grad(E)=67.903 E(BOND)=222.799 E(ANGL)=345.875 | | E(DIHE)=0.000 E(IMPR)=94.619 E(VDW )=-253.521 E(ELEC)=-146.877 | | E(CDIH)=3.456 E(NOE )=70.160 E(PLAN)=18.453 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=7.353 E(kin)=12.628 temperature=6.258 | | Etotal =14.121 grad(E)=1.374 E(BOND)=9.940 E(ANGL)=11.380 | | E(DIHE)=0.000 E(IMPR)=6.292 E(VDW )=7.130 E(ELEC)=4.390 | | E(CDIH)=1.772 E(NOE )=6.800 E(PLAN)=2.288 | ------------------------------------------------------------------------------- --------------- averages for last 35000 steps ----------------------------- | E(kin)+E(total)=958.382 E(kin)=605.329 temperature=299.966 | | Etotal =353.052 grad(E)=66.979 E(BOND)=214.082 E(ANGL)=341.841 | | E(DIHE)=0.000 E(IMPR)=95.650 E(VDW )=-252.247 E(ELEC)=-142.324 | | E(CDIH)=3.353 E(NOE )=73.828 E(PLAN)=18.870 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 35000 steps ----------------------- | E(kin)+E(total)=14.206 E(kin)=13.292 temperature=6.587 | | Etotal =16.697 grad(E)=1.851 E(BOND)=11.841 E(ANGL)=12.456 | | E(DIHE)=0.000 E(IMPR)=7.030 E(VDW )=6.846 E(ELEC)=6.969 | | E(CDIH)=1.843 E(NOE )=8.517 E(PLAN)=2.388 | ------------------------------------------------------------------------------- %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.47 A apart NBONDS: found 65354 intra-atom interactions %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.49 A apart NBONDS: found 65272 intra-atom interactions %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.48 A apart NBONDS: found 65339 intra-atom interactions %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.47 A apart NBONDS: found 65392 intra-atom interactions %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.47 A apart NBONDS: found 65323 intra-atom interactions --------------- step= 35250 at 17.62500 ps -------------------------------- | E(kin)+E(total)=955.745 E(kin)=592.014 temperature=293.368 | | Etotal =363.731 grad(E)=67.928 E(BOND)=218.597 E(ANGL)=352.332 | | E(DIHE)=0.000 E(IMPR)=99.229 E(VDW )=-248.656 E(ELEC)=-146.627 | | E(CDIH)=2.493 E(NOE )=64.839 E(PLAN)=21.524 | ------------------------------------------------------------------------------- %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.48 A apart NBONDS: found 65364 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.45 A apart %atoms "A -14 -ADE -O5' " and "A -14 -ADE -H8 " only 1.50 A apart NBONDS: found 65353 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.45 A apart NBONDS: found 65370 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.34 A apart NBONDS: found 65355 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.40 A apart NBONDS: found 65350 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.44 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.44 A apart NBONDS: found 65355 intra-atom interactions --------------- step= 35500 at 17.75000 ps -------------------------------- | E(kin)+E(total)=959.939 E(kin)=623.176 temperature=308.810 | | Etotal =336.763 grad(E)=66.675 E(BOND)=220.088 E(ANGL)=339.955 | | E(DIHE)=0.000 E(IMPR)=94.182 E(VDW )=-260.434 E(ELEC)=-151.953 | | E(CDIH)=5.577 E(NOE )=71.719 E(PLAN)=17.630 | ------------------------------------------------------------------------------- %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.38 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.48 A apart NBONDS: found 65343 intra-atom interactions %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.47 A apart NBONDS: found 65292 intra-atom interactions %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.47 A apart NBONDS: found 65306 intra-atom interactions %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.43 A apart NBONDS: found 65291 intra-atom interactions %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.43 A apart NBONDS: found 65372 intra-atom interactions %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.44 A apart NBONDS: found 65452 intra-atom interactions --------------- step= 35750 at 17.87500 ps -------------------------------- | E(kin)+E(total)=966.597 E(kin)=610.106 temperature=302.333 | | Etotal =356.491 grad(E)=68.206 E(BOND)=214.354 E(ANGL)=350.528 | | E(DIHE)=0.000 E(IMPR)=103.185 E(VDW )=-262.774 E(ELEC)=-143.456 | | E(CDIH)=3.320 E(NOE )=75.689 E(PLAN)=15.645 | ------------------------------------------------------------------------------- %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.46 A apart NBONDS: found 65493 intra-atom interactions %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.50 A apart NBONDS: found 65610 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.38 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.50 A apart %atoms "A -14 -ADE -O5' " and "A -14 -ADE -H8 " only 1.48 A apart NBONDS: found 65655 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.36 A apart %atoms "A -14 -ADE -O5' " and "A -14 -ADE -H8 " only 1.47 A apart NBONDS: found 65596 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.45 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.49 A apart %atoms "A -14 -ADE -O5' " and "A -14 -ADE -H8 " only 1.40 A apart NBONDS: found 65592 intra-atom interactions %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.46 A apart %atoms "A -14 -ADE -O5' " and "A -14 -ADE -H8 " only 1.47 A apart NBONDS: found 65597 intra-atom interactions --------------- step= 36000 at 18.00000 ps -------------------------------- | E(kin)+E(total)=947.772 E(kin)=621.568 temperature=308.013 | | Etotal =326.204 grad(E)=66.710 E(BOND)=206.197 E(ANGL)=346.000 | | E(DIHE)=0.000 E(IMPR)=87.191 E(VDW )=-259.223 E(ELEC)=-147.376 | | E(CDIH)=2.234 E(NOE )=73.430 E(PLAN)=17.750 | ------------------------------------------------------------------------------- %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.43 A apart %atoms "A -14 -ADE -O5' " and "A -14 -ADE -H8 " only 1.48 A apart NBONDS: found 65628 intra-atom interactions %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.44 A apart NBONDS: found 65688 intra-atom interactions NBONDS: found 65690 intra-atom interactions %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.47 A apart NBONDS: found 65556 intra-atom interactions NBONDS: found 65470 intra-atom interactions %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.39 A apart NBONDS: found 65432 intra-atom interactions %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.44 A apart NBONDS: found 65392 intra-atom interactions --------------- step= 36250 at 18.12500 ps -------------------------------- | E(kin)+E(total)=950.327 E(kin)=609.020 temperature=301.795 | | Etotal =341.307 grad(E)=69.281 E(BOND)=197.930 E(ANGL)=361.346 | | E(DIHE)=0.000 E(IMPR)=97.725 E(VDW )=-254.371 E(ELEC)=-144.406 | | E(CDIH)=3.245 E(NOE )=60.192 E(PLAN)=19.646 | ------------------------------------------------------------------------------- %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.41 A apart NBONDS: found 65442 intra-atom interactions %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.45 A apart NBONDS: found 65464 intra-atom interactions %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.45 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.48 A apart NBONDS: found 65364 intra-atom interactions %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.50 A apart NBONDS: found 65308 intra-atom interactions %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.50 A apart NBONDS: found 65344 intra-atom interactions %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.48 A apart %atoms "A -14 -ADE -O5' " and "A -14 -ADE -H8 " only 1.50 A apart NBONDS: found 65311 intra-atom interactions --------------- step= 36500 at 18.25000 ps -------------------------------- | E(kin)+E(total)=955.202 E(kin)=588.198 temperature=291.477 | | Etotal =367.004 grad(E)=68.197 E(BOND)=232.015 E(ANGL)=344.203 | | E(DIHE)=0.000 E(IMPR)=93.324 E(VDW )=-251.107 E(ELEC)=-147.431 | | E(CDIH)=4.660 E(NOE )=73.496 E(PLAN)=17.844 | ------------------------------------------------------------------------------- %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.48 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.44 A apart NBONDS: found 65315 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.41 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.49 A apart %atoms "A -14 -ADE -O5' " and "A -14 -ADE -H8 " only 1.49 A apart NBONDS: found 65322 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.49 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.49 A apart NBONDS: found 65318 intra-atom interactions NBONDS: found 65258 intra-atom interactions NBONDS: found 65253 intra-atom interactions NBONDS: found 65230 intra-atom interactions --------------- step= 36750 at 18.37500 ps -------------------------------- | E(kin)+E(total)=945.062 E(kin)=616.363 temperature=305.434 | | Etotal =328.699 grad(E)=68.760 E(BOND)=207.420 E(ANGL)=338.776 | | E(DIHE)=0.000 E(IMPR)=98.018 E(VDW )=-249.410 E(ELEC)=-148.286 | | E(CDIH)=4.478 E(NOE )=64.976 E(PLAN)=12.729 | ------------------------------------------------------------------------------- %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.44 A apart NBONDS: found 65126 intra-atom interactions %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.43 A apart NBONDS: found 65158 intra-atom interactions %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.38 A apart NBONDS: found 65081 intra-atom interactions %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.47 A apart %atoms "A -14 -ADE -O5' " and "A -14 -ADE -H8 " only 1.50 A apart NBONDS: found 65175 intra-atom interactions %atoms "A -14 -ADE -O5' " and "A -14 -ADE -H8 " only 1.47 A apart NBONDS: found 65103 intra-atom interactions %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.50 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.48 A apart NBONDS: found 65149 intra-atom interactions %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.49 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.50 A apart NBONDS: found 65157 intra-atom interactions --------------- step= 37000 at 18.50000 ps -------------------------------- | E(kin)+E(total)=967.742 E(kin)=590.136 temperature=292.437 | | Etotal =377.606 grad(E)=68.153 E(BOND)=240.483 E(ANGL)=345.922 | | E(DIHE)=0.000 E(IMPR)=92.309 E(VDW )=-262.545 E(ELEC)=-134.130 | | E(CDIH)=3.184 E(NOE )=75.516 E(PLAN)=16.868 | ------------------------------------------------------------------------------- %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.49 A apart NBONDS: found 65173 intra-atom interactions %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.45 A apart NBONDS: found 65276 intra-atom interactions %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.38 A apart NBONDS: found 65323 intra-atom interactions %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.39 A apart NBONDS: found 65328 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.33 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.38 A apart NBONDS: found 65413 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.31 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.46 A apart NBONDS: found 65399 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.36 A apart NBONDS: found 65475 intra-atom interactions NBONDS: found 65507 intra-atom interactions --------------- step= 37250 at 18.62500 ps -------------------------------- | E(kin)+E(total)=962.419 E(kin)=607.484 temperature=301.034 | | Etotal =354.935 grad(E)=67.882 E(BOND)=228.440 E(ANGL)=347.247 | | E(DIHE)=0.000 E(IMPR)=81.762 E(VDW )=-249.183 E(ELEC)=-140.481 | | E(CDIH)=1.394 E(NOE )=68.407 E(PLAN)=17.350 | ------------------------------------------------------------------------------- %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.45 A apart NBONDS: found 65500 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.50 A apart %atoms "A -14 -ADE -O5' " and "A -14 -ADE -H8 " only 1.50 A apart NBONDS: found 65521 intra-atom interactions %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.47 A apart NBONDS: found 65508 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -O5' " only 1.46 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.49 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.45 A apart NBONDS: found 65477 intra-atom interactions %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.42 A apart NBONDS: found 65433 intra-atom interactions %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.40 A apart NBONDS: found 65442 intra-atom interactions --------------- step= 37500 at 18.75000 ps -------------------------------- | E(kin)+E(total)=966.561 E(kin)=585.599 temperature=290.189 | | Etotal =380.962 grad(E)=69.065 E(BOND)=207.723 E(ANGL)=376.145 | | E(DIHE)=0.000 E(IMPR)=85.725 E(VDW )=-262.945 E(ELEC)=-147.348 | | E(CDIH)=1.099 E(NOE )=98.551 E(PLAN)=22.011 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=959.160 E(kin)=605.460 temperature=300.031 | | Etotal =353.700 grad(E)=68.048 E(BOND)=221.614 E(ANGL)=346.645 | | E(DIHE)=0.000 E(IMPR)=93.490 E(VDW )=-255.312 E(ELEC)=-144.887 | | E(CDIH)=3.154 E(NOE )=70.996 E(PLAN)=18.001 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=8.520 E(kin)=12.101 temperature=5.997 | | Etotal =14.352 grad(E)=1.318 E(BOND)=10.003 E(ANGL)=12.351 | | E(DIHE)=0.000 E(IMPR)=6.684 E(VDW )=5.579 E(ELEC)=5.664 | | E(CDIH)=1.646 E(NOE )=6.509 E(PLAN)=1.847 | ------------------------------------------------------------------------------- --------------- averages for last 37500 steps ----------------------------- | E(kin)+E(total)=958.434 E(kin)=605.338 temperature=299.970 | | Etotal =353.096 grad(E)=67.050 E(BOND)=214.584 E(ANGL)=342.161 | | E(DIHE)=0.000 E(IMPR)=95.506 E(VDW )=-252.452 E(ELEC)=-142.495 | | E(CDIH)=3.340 E(NOE )=73.639 E(PLAN)=18.812 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 37500 steps ----------------------- | E(kin)+E(total)=13.901 E(kin)=13.216 temperature=6.549 | | Etotal =16.552 grad(E)=1.840 E(BOND)=11.877 E(ANGL)=12.506 | | E(DIHE)=0.000 E(IMPR)=7.028 E(VDW )=6.812 E(ELEC)=6.919 | | E(CDIH)=1.831 E(NOE )=8.428 E(PLAN)=2.366 | ------------------------------------------------------------------------------- %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.46 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.50 A apart NBONDS: found 65382 intra-atom interactions %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.48 A apart NBONDS: found 65394 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.41 A apart NBONDS: found 65390 intra-atom interactions NBONDS: found 65385 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.44 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.46 A apart NBONDS: found 65464 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.38 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.42 A apart NBONDS: found 65446 intra-atom interactions --------------- step= 37750 at 18.87500 ps -------------------------------- | E(kin)+E(total)=950.265 E(kin)=628.126 temperature=311.263 | | Etotal =322.138 grad(E)=66.547 E(BOND)=206.331 E(ANGL)=337.725 | | E(DIHE)=0.000 E(IMPR)=90.610 E(VDW )=-254.191 E(ELEC)=-148.040 | | E(CDIH)=3.436 E(NOE )=68.618 E(PLAN)=17.650 | ------------------------------------------------------------------------------- %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.39 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.50 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.43 A apart NBONDS: found 65442 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.47 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.44 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.42 A apart NBONDS: found 65491 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.48 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.47 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.44 A apart NBONDS: found 65492 intra-atom interactions NBONDS: found 65513 intra-atom interactions %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.47 A apart NBONDS: found 65535 intra-atom interactions NBONDS: found 65498 intra-atom interactions --------------- step= 38000 at 19.00000 ps -------------------------------- | E(kin)+E(total)=950.828 E(kin)=600.777 temperature=297.710 | | Etotal =350.051 grad(E)=68.257 E(BOND)=229.397 E(ANGL)=337.549 | | E(DIHE)=0.000 E(IMPR)=98.670 E(VDW )=-253.812 E(ELEC)=-147.334 | | E(CDIH)=4.028 E(NOE )=63.335 E(PLAN)=18.218 | ------------------------------------------------------------------------------- NBONDS: found 65534 intra-atom interactions %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.49 A apart NBONDS: found 65458 intra-atom interactions %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.46 A apart NBONDS: found 65422 intra-atom interactions %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.40 A apart NBONDS: found 65457 intra-atom interactions %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.47 A apart NBONDS: found 65426 intra-atom interactions NBONDS: found 65393 intra-atom interactions %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.48 A apart NBONDS: found 65421 intra-atom interactions %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.50 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.49 A apart NBONDS: found 65442 intra-atom interactions --------------- step= 38250 at 19.12500 ps -------------------------------- | E(kin)+E(total)=964.393 E(kin)=616.803 temperature=305.652 | | Etotal =347.590 grad(E)=68.344 E(BOND)=210.637 E(ANGL)=335.978 | | E(DIHE)=0.000 E(IMPR)=97.072 E(VDW )=-260.892 E(ELEC)=-137.956 | | E(CDIH)=2.086 E(NOE )=85.730 E(PLAN)=14.935 | ------------------------------------------------------------------------------- %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.46 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.48 A apart NBONDS: found 65509 intra-atom interactions %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.44 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.50 A apart NBONDS: found 65560 intra-atom interactions %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.43 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.49 A apart NBONDS: found 65596 intra-atom interactions %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.45 A apart NBONDS: found 65642 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.48 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.47 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.46 A apart NBONDS: found 65665 intra-atom interactions %atoms "A -9 -URI -H5''" and "A -11 -ADE -H61 " only 1.46 A apart %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.45 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.47 A apart NBONDS: found 65758 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.46 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.47 A apart NBONDS: found 65871 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.45 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.47 A apart NBONDS: found 65970 intra-atom interactions --------------- step= 38500 at 19.25000 ps -------------------------------- | E(kin)+E(total)=962.537 E(kin)=614.480 temperature=304.501 | | Etotal =348.057 grad(E)=66.850 E(BOND)=227.823 E(ANGL)=324.909 | | E(DIHE)=0.000 E(IMPR)=110.428 E(VDW )=-255.242 E(ELEC)=-142.903 | | E(CDIH)=0.543 E(NOE )=68.288 E(PLAN)=14.212 | ------------------------------------------------------------------------------- %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.50 A apart NBONDS: found 66030 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.43 A apart NBONDS: found 66044 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.49 A apart NBONDS: found 66014 intra-atom interactions NBONDS: found 66051 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.44 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.42 A apart NBONDS: found 66012 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.42 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.43 A apart NBONDS: found 66021 intra-atom interactions %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.38 A apart NBONDS: found 65994 intra-atom interactions %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.39 A apart NBONDS: found 66038 intra-atom interactions %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.43 A apart NBONDS: found 66043 intra-atom interactions --------------- step= 38750 at 19.37500 ps -------------------------------- | E(kin)+E(total)=948.851 E(kin)=593.290 temperature=294.000 | | Etotal =355.561 grad(E)=68.790 E(BOND)=222.369 E(ANGL)=336.975 | | E(DIHE)=0.000 E(IMPR)=92.364 E(VDW )=-246.191 E(ELEC)=-150.237 | | E(CDIH)=3.589 E(NOE )=77.057 E(PLAN)=19.636 | ------------------------------------------------------------------------------- %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.43 A apart NBONDS: found 66036 intra-atom interactions %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.49 A apart NBONDS: found 66006 intra-atom interactions NBONDS: found 65968 intra-atom interactions NBONDS: found 65897 intra-atom interactions %atoms "A -8 -CYT -HO2'" and "A -9 -URI -H5' " only 1.49 A apart NBONDS: found 65922 intra-atom interactions NBONDS: found 65934 intra-atom interactions %atoms "A -9 -URI -H5''" and "A -11 -ADE -H61 " only 1.40 A apart NBONDS: found 65860 intra-atom interactions NBONDS: found 65860 intra-atom interactions --------------- step= 39000 at 19.50000 ps -------------------------------- | E(kin)+E(total)=947.253 E(kin)=619.572 temperature=307.024 | | Etotal =327.681 grad(E)=66.019 E(BOND)=207.228 E(ANGL)=331.585 | | E(DIHE)=0.000 E(IMPR)=101.054 E(VDW )=-263.808 E(ELEC)=-139.049 | | E(CDIH)=4.842 E(NOE )=69.577 E(PLAN)=16.250 | ------------------------------------------------------------------------------- NBONDS: found 65877 intra-atom interactions %atoms "A -9 -URI -H5''" and "A -11 -ADE -H61 " only 1.47 A apart NBONDS: found 65942 intra-atom interactions NBONDS: found 65957 intra-atom interactions %atoms "A -9 -URI -H5''" and "A -11 -ADE -H61 " only 1.49 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.50 A apart NBONDS: found 66029 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.46 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.48 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.49 A apart NBONDS: found 66046 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.47 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.46 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.46 A apart NBONDS: found 66025 intra-atom interactions %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.47 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.49 A apart NBONDS: found 66012 intra-atom interactions --------------- step= 39250 at 19.62500 ps -------------------------------- | E(kin)+E(total)=968.864 E(kin)=600.880 temperature=297.761 | | Etotal =367.985 grad(E)=70.553 E(BOND)=211.896 E(ANGL)=355.547 | | E(DIHE)=0.000 E(IMPR)=116.938 E(VDW )=-249.520 E(ELEC)=-148.134 | | E(CDIH)=2.464 E(NOE )=58.870 E(PLAN)=19.924 | ------------------------------------------------------------------------------- %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.45 A apart NBONDS: found 66007 intra-atom interactions NBONDS: found 65962 intra-atom interactions %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.47 A apart NBONDS: found 65919 intra-atom interactions %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.46 A apart NBONDS: found 65896 intra-atom interactions NBONDS: found 65913 intra-atom interactions %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.49 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.42 A apart NBONDS: found 65821 intra-atom interactions %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.50 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.44 A apart NBONDS: found 65740 intra-atom interactions --------------- step= 39500 at 19.75000 ps -------------------------------- | E(kin)+E(total)=962.227 E(kin)=609.158 temperature=301.863 | | Etotal =353.070 grad(E)=69.211 E(BOND)=225.076 E(ANGL)=337.806 | | E(DIHE)=0.000 E(IMPR)=100.114 E(VDW )=-260.397 E(ELEC)=-143.937 | | E(CDIH)=3.228 E(NOE )=74.660 E(PLAN)=16.519 | ------------------------------------------------------------------------------- %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.42 A apart %atoms "A -14 -ADE -O5' " and "A -14 -ADE -H8 " only 1.48 A apart NBONDS: found 65701 intra-atom interactions %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.45 A apart %atoms "A -14 -ADE -O5' " and "A -14 -ADE -H8 " only 1.47 A apart NBONDS: found 65657 intra-atom interactions %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.47 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.48 A apart %atoms "A -14 -ADE -O5' " and "A -14 -ADE -H8 " only 1.44 A apart NBONDS: found 65646 intra-atom interactions %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.48 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.44 A apart NBONDS: found 65683 intra-atom interactions NBONDS: found 65588 intra-atom interactions %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.49 A apart NBONDS: found 65581 intra-atom interactions NBONDS: found 65526 intra-atom interactions %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.47 A apart NBONDS: found 65525 intra-atom interactions --------------- step= 39750 at 19.87500 ps -------------------------------- | E(kin)+E(total)=953.272 E(kin)=601.163 temperature=297.902 | | Etotal =352.108 grad(E)=66.033 E(BOND)=230.626 E(ANGL)=341.214 | | E(DIHE)=0.000 E(IMPR)=93.101 E(VDW )=-261.283 E(ELEC)=-140.797 | | E(CDIH)=1.106 E(NOE )=70.134 E(PLAN)=18.007 | ------------------------------------------------------------------------------- NBONDS: found 65528 intra-atom interactions %atoms "A -9 -URI -H5''" and "A -11 -ADE -H61 " only 1.50 A apart %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.49 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.40 A apart NBONDS: found 65539 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.48 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.49 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.45 A apart NBONDS: found 65574 intra-atom interactions NBONDS: found 65627 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.46 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.42 A apart NBONDS: found 65685 intra-atom interactions --------------- step= 40000 at 20.00000 ps -------------------------------- | E(kin)+E(total)=965.196 E(kin)=590.141 temperature=292.440 | | Etotal =375.055 grad(E)=68.251 E(BOND)=215.759 E(ANGL)=359.686 | | E(DIHE)=0.000 E(IMPR)=107.510 E(VDW )=-246.713 E(ELEC)=-140.445 | | E(CDIH)=0.682 E(NOE )=59.105 E(PLAN)=19.472 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=958.279 E(kin)=605.477 temperature=300.039 | | Etotal =352.801 grad(E)=67.667 E(BOND)=218.870 E(ANGL)=344.848 | | E(DIHE)=0.000 E(IMPR)=96.486 E(VDW )=-256.148 E(ELEC)=-144.513 | | E(CDIH)=3.319 E(NOE )=71.697 E(PLAN)=18.243 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=7.948 E(kin)=12.496 temperature=6.192 | | Etotal =14.329 grad(E)=1.334 E(BOND)=9.354 E(ANGL)=11.780 | | E(DIHE)=0.000 E(IMPR)=6.625 E(VDW )=6.536 E(ELEC)=4.168 | | E(CDIH)=1.811 E(NOE )=7.891 E(PLAN)=2.428 | ------------------------------------------------------------------------------- --------------- averages for last 40000 steps ----------------------------- | E(kin)+E(total)=958.424 E(kin)=605.347 temperature=299.975 | | Etotal =353.077 grad(E)=67.089 E(BOND)=214.852 E(ANGL)=342.329 | | E(DIHE)=0.000 E(IMPR)=95.567 E(VDW )=-252.683 E(ELEC)=-142.621 | | E(CDIH)=3.338 E(NOE )=73.518 E(PLAN)=18.776 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 40000 steps ----------------------- | E(kin)+E(total)=13.606 E(kin)=13.172 temperature=6.528 | | Etotal =16.422 grad(E)=1.818 E(BOND)=11.781 E(ANGL)=12.479 | | E(DIHE)=0.000 E(IMPR)=7.008 E(VDW )=6.854 E(ELEC)=6.798 | | E(CDIH)=1.830 E(NOE )=8.408 E(PLAN)=2.374 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.05488 0.00616 0.03484 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 23:44:29 created by user: READC: reading file= 1 ISTART= 200 READC: 677 atoms were "free" READC: NUNIt= 1 READC: BEGIn= 20000 SKIP= 200 STOP= 40000 READC: TIMEstep= 0.00050000 ps header= CORD READC: complete. 101 coordinate sets were passed to calling routine AVECOR: average set and RMS have been copied to main set. X-PLOR>close refine.tra end ! disposition=delete doesn't work X-PLOR> X-PLOR>! Final minimization. X-PLOR> X-PLOR>minimize powell nstep=200 nprint=25 end POWELL: number of degrees of freedom= 2031 %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.48 A apart NBONDS: found 65508 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.50 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.48 A apart NBONDS: found 65501 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.49 A apart %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.47 A apart NBONDS: found 65493 intra-atom interactions --------------- cycle= 25 ------ stepsize= 0.0001 ----------------------- | Etotal =-202.298 grad(E)=13.812 E(BOND)=18.839 E(ANGL)=113.082 | | E(DIHE)=0.000 E(IMPR)=20.695 E(VDW )=-263.217 E(ELEC)=-150.020 | | E(CDIH)=1.230 E(NOE )=40.615 E(PLAN)=16.478 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0000 ----------------------- | Etotal =-244.570 grad(E)=4.014 E(BOND)=7.928 E(ANGL)=84.760 | | E(DIHE)=0.000 E(IMPR)=18.846 E(VDW )=-264.985 E(ELEC)=-149.570 | | E(CDIH)=1.280 E(NOE )=41.329 E(PLAN)=15.842 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0001 ----------------------- | Etotal =-251.999 grad(E)=2.833 E(BOND)=7.141 E(ANGL)=81.191 | | E(DIHE)=0.000 E(IMPR)=17.868 E(VDW )=-266.285 E(ELEC)=-150.596 | | E(CDIH)=1.543 E(NOE )=42.124 E(PLAN)=15.015 | ------------------------------------------------------------------------------- %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.48 A apart NBONDS: found 65449 intra-atom interactions --------------- cycle= 100 ------ stepsize= 0.0000 ----------------------- | Etotal =-255.332 grad(E)=1.640 E(BOND)=7.239 E(ANGL)=81.468 | | E(DIHE)=0.000 E(IMPR)=17.638 E(VDW )=-267.800 E(ELEC)=-153.029 | | E(CDIH)=1.614 E(NOE )=43.361 E(PLAN)=14.176 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0001 ----------------------- | Etotal =-257.426 grad(E)=1.094 E(BOND)=7.196 E(ANGL)=81.525 | | E(DIHE)=0.000 E(IMPR)=18.007 E(VDW )=-268.509 E(ELEC)=-155.005 | | E(CDIH)=1.678 E(NOE )=44.019 E(PLAN)=13.663 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0000 ----------------------- | Etotal =-259.344 grad(E)=1.324 E(BOND)=7.221 E(ANGL)=81.082 | | E(DIHE)=0.000 E(IMPR)=18.618 E(VDW )=-268.401 E(ELEC)=-156.258 | | E(CDIH)=1.631 E(NOE )=43.212 E(PLAN)=13.552 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0001 ----------------------- | Etotal =-260.504 grad(E)=1.089 E(BOND)=7.178 E(ANGL)=80.764 | | E(DIHE)=0.000 E(IMPR)=19.294 E(VDW )=-268.138 E(ELEC)=-157.659 | | E(CDIH)=1.566 E(NOE )=43.006 E(PLAN)=13.485 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0000 ----------------------- | Etotal =-261.323 grad(E)=0.861 E(BOND)=7.081 E(ANGL)=80.554 | | E(DIHE)=0.000 E(IMPR)=19.188 E(VDW )=-267.533 E(ELEC)=-158.450 | | E(CDIH)=1.607 E(NOE )=42.648 E(PLAN)=13.583 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR>! Analyze and write out the final structure. X-PLOR> X-PLOR>print threshold=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 0 RMS deviation= 0.002 X-PLOR>evaluate ($rms_bond=$result) EVALUATE: symbol $RMS_BOND set to 0.218658E-02 (real) X-PLOR>evaluate ($v_bond=$violations) EVALUATE: symbol $V_BOND set to 0.000000E+00 (real) X-PLOR>print threshold=5 angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 0 RMS deviation= 0.641 X-PLOR>evaluate ($rms_angl=$result) EVALUATE: symbol $RMS_ANGL set to 0.640659 (real) X-PLOR>evaluate ($v_angl=$violations) EVALUATE: symbol $V_ANGL set to 0.000000E+00 (real) X-PLOR>print threshold=15 dihedrals CODDIH: dihedral type-based parameters retrieved (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 15.000: 0 X-PLOR>evaluate ($rms_dihe=$result) EVALUATE: symbol $RMS_DIHE set to 0.000000E+00 (real) X-PLOR>evaluate ($v_dihe=$violations) EVALUATE: symbol $V_DIHE set to 0.000000E+00 (real) X-PLOR>print threshold=5 impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 0 RMS deviation= 0.503 X-PLOR>evaluate ($rms_impr=$result) EVALUATE: symbol $RMS_IMPR set to 0.503011 (real) X-PLOR>evaluate ($v_impr=$violations) EVALUATE: symbol $V_IMPR set to 0.000000E+00 (real) X-PLOR>print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 100.000 AVERage=center POTEntial=square-well SQCOnstant= 1.000 SQEXponent= 2 SQOFfset= 0.000 ======================================== set-i-atoms A 11 ADE H8 set-j-atoms A 12 URI H6 R= 5.333 NOE= 4.00 (- 1.00/+ 1.00) Delta= -0.333 E(NOE)= 11.113 ======================================== set-i-atoms A 12 URI H4' set-j-atoms A 13 ADE H8 R= 2.771 NOE= 4.00 (- 1.00/+ 1.00) Delta= 0.229 E(NOE)= 5.243 ======================================== set-i-atoms A 12 URI H6 set-j-atoms A 13 ADE H8 R= 5.292 NOE= 4.00 (- 1.00/+ 1.00) Delta= -0.292 E(NOE)= 8.536 NOEPRI: RMS diff. = 0.021, #(violat.> 0.2)= 3 of 928 NOEs NOEPRI: RMS diff. class NIL = 0.021, #(viol.> 0.2)= 3 of 928 NOEs X-PLOR>evaluate ($rms_noe=$result) EVALUATE: symbol $RMS_NOE set to 0.214375E-01 (real) X-PLOR>evaluate ($v_noe=$violations) EVALUATE: symbol $V_NOE set to 3.00000 (real) X-PLOR>print threshold=5 cdih Total number of dihedral angle restraints= 203 overall scale = 800.0000 Number of dihedral angle restraints= 203 Number of violations greater than 5.000: 0 RMS deviation= 0.180 X-PLOR>evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.180212 (real) X-PLOR>evaluate ($v_cdih=$violations) EVALUATE: symbol $V_CDIH set to 0.000000E+00 (real) X-PLOR> X-PLOR>set echo=off message=off end Energy: bond 7.081, angle 80.5539, dihedral 0, improper 19.1881, NOE 42.6479, c-dihedral 1.6066, planar 13.5833, VdW -267.533, elec -158.45, total -261.323 RMSD: bond 2.186578E-03, angle 0.640659, dihedral 0, improper 0.503011, NOE 2.143754E-02, c-dihedral 0.180212 Violations: bond 0, angle 0, dihedral 0, improper 0, NOE 3, c-dihedral 0 X-PLOR> X-PLOR>write coordinates output=refine.pdb end ASSFIL: file /csb/pbm/0/dcs/ws/xplor/italy2/refine.pdb opened. X-PLOR> X-PLOR>stop CSTACK: size= 200000 used= 227 current= 0 HEAP: maximum use= 135804 current use= 0 X-PLOR: total CPU time= 2912.7959 s X-PLOR: entry time at 23:43:53 17-Aug-96 X-PLOR: exit time at 00:32:47 18-Aug-96