X-PLOR: V3.840 user: on: Alpha/OSF at: 18-Aug-96 01:30:22 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=84299.453338623 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 18:53:54 created by user: COOR>ATOM 1 P GUA A 1 -6.493 10.444 4.297 1.00 0.00 A COOR>ATOM 2 O1P GUA A 1 -6.919 11.535 3.384 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 60034 intra-atom interactions --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-212.817 grad(E)=2.903 E(BOND)=7.331 E(ANGL)=82.708 | | E(DIHE)=0.000 E(IMPR)=14.973 E(VDW )=-269.627 E(ELEC)=-95.442 | | E(CDIH)=1.471 E(NOE )=35.520 E(PLAN)=10.249 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =-220.740 grad(E)=1.683 E(BOND)=7.016 E(ANGL)=82.036 | | E(DIHE)=0.000 E(IMPR)=13.382 E(VDW )=-272.830 E(ELEC)=-96.932 | | E(CDIH)=1.253 E(NOE )=33.394 E(PLAN)=11.941 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0000 ----------------------- | Etotal =-226.090 grad(E)=2.654 E(BOND)=6.210 E(ANGL)=80.332 | | E(DIHE)=0.000 E(IMPR)=14.507 E(VDW )=-273.935 E(ELEC)=-99.592 | | E(CDIH)=1.031 E(NOE )=32.871 E(PLAN)=12.486 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0001 ----------------------- | Etotal =-231.314 grad(E)=3.163 E(BOND)=6.549 E(ANGL)=81.019 | | E(DIHE)=0.000 E(IMPR)=15.245 E(VDW )=-276.525 E(ELEC)=-105.100 | | E(CDIH)=1.041 E(NOE )=33.563 E(PLAN)=12.894 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0000 ----------------------- | Etotal =-235.384 grad(E)=2.085 E(BOND)=6.777 E(ANGL)=80.792 | | E(DIHE)=0.000 E(IMPR)=15.404 E(VDW )=-276.765 E(ELEC)=-109.207 | | E(CDIH)=1.171 E(NOE )=33.544 E(PLAN)=12.900 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0001 ----------------------- | Etotal =-239.115 grad(E)=2.965 E(BOND)=7.244 E(ANGL)=81.162 | | E(DIHE)=0.000 E(IMPR)=15.477 E(VDW )=-277.103 E(ELEC)=-113.999 | | E(CDIH)=1.463 E(NOE )=33.787 E(PLAN)=12.854 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0000 ----------------------- | Etotal =-241.885 grad(E)=1.660 E(BOND)=7.072 E(ANGL)=80.923 | | E(DIHE)=0.000 E(IMPR)=15.836 E(VDW )=-275.959 E(ELEC)=-116.539 | | E(CDIH)=1.691 E(NOE )=32.615 E(PLAN)=12.476 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0001 ----------------------- | Etotal =-244.440 grad(E)=1.410 E(BOND)=7.016 E(ANGL)=81.346 | | E(DIHE)=0.000 E(IMPR)=15.438 E(VDW )=-276.177 E(ELEC)=-118.552 | | E(CDIH)=1.662 E(NOE )=32.621 E(PLAN)=12.206 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR>! Constant temperature SA X-PLOR> X-PLOR>vector do (fbeta=100) (all) ! Coupling to heat bath. SELRPN: 677 atoms have been selected out of 677 X-PLOR>dynamics verlet DYNAmics> iasvel=maxwell DYNAmics> firsttemperature=$t DYNAmics> tbath=$t DYNAmics> tcoup=true DYNAmics> nstep=$steps DYNAmics> timestep=$timestep DYNAmics> nprint=250 DYNAmics> iprfrq=2500 DYNAmics> trajectory=refine.tra DYNAmics> nsavc=200 ! Save trajectory to file. DYNAmics>end ASSFIL: file /csb/pbm/0/dcs/ws/xplor/italy2/refine.tra opened. DYNAMC: number of degrees of freedom= 2031 ASSVEL: velocities assigned at 300.0000 K, SEED= 0.180835071E+10 ASSVEL: maxwell distribution CENMAS: Information about center of free masses position [A] : 0.05731 -0.04402 0.05876 velocity [A/ps] : -0.21918 0.25598 -0.18537 ang. mom. [amu A/ps] : 3624.68976 -14731.28348 -13975.10908 kin. ener. [Kcal/mol] : 1.19235 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.05731 -0.04402 0.05876 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)=385.158 E(kin)=629.597 temperature=311.992 | | Etotal =-244.440 grad(E)=1.410 E(BOND)=7.016 E(ANGL)=81.346 | | E(DIHE)=0.000 E(IMPR)=15.438 E(VDW )=-276.177 E(ELEC)=-118.552 | | E(CDIH)=1.662 E(NOE )=32.621 E(PLAN)=12.206 | ------------------------------------------------------------------------------- NBONDS: found 60399 intra-atom interactions NBONDS: found 60322 intra-atom interactions NBONDS: found 60274 intra-atom interactions NBONDS: found 60231 intra-atom interactions NBONDS: found 60212 intra-atom interactions NBONDS: found 60211 intra-atom interactions NBONDS: found 60198 intra-atom interactions NBONDS: found 60234 intra-atom interactions NBONDS: found 60283 intra-atom interactions WRITEC: CORD sets starting from step 200 are written every 200 steps WRITEC: where 677 atoms are "free" NBONDS: found 60314 intra-atom interactions NBONDS: found 60379 intra-atom interactions NBONDS: found 60395 intra-atom interactions --------------- step= 250 at 0.12500 ps -------------------------------- | E(kin)+E(total)=946.128 E(kin)=592.845 temperature=293.780 | | Etotal =353.283 grad(E)=64.593 E(BOND)=209.776 E(ANGL)=343.676 | | E(DIHE)=0.000 E(IMPR)=78.979 E(VDW )=-267.998 E(ELEC)=-105.487 | | E(CDIH)=3.836 E(NOE )=73.702 E(PLAN)=16.800 | ------------------------------------------------------------------------------- NBONDS: found 60378 intra-atom interactions NBONDS: found 60403 intra-atom interactions NBONDS: found 60458 intra-atom interactions NBONDS: found 60464 intra-atom interactions NBONDS: found 60432 intra-atom interactions NBONDS: found 60406 intra-atom interactions NBONDS: found 60412 intra-atom interactions NBONDS: found 60391 intra-atom interactions NBONDS: found 60430 intra-atom interactions NBONDS: found 60424 intra-atom interactions NBONDS: found 60439 intra-atom interactions NBONDS: found 60425 intra-atom interactions --------------- step= 500 at 0.25000 ps -------------------------------- | E(kin)+E(total)=946.554 E(kin)=583.250 temperature=289.025 | | Etotal =363.305 grad(E)=65.326 E(BOND)=206.080 E(ANGL)=371.771 | | E(DIHE)=0.000 E(IMPR)=83.368 E(VDW )=-260.273 E(ELEC)=-121.892 | | E(CDIH)=3.513 E(NOE )=59.929 E(PLAN)=20.809 | ------------------------------------------------------------------------------- NBONDS: found 60437 intra-atom interactions NBONDS: found 60373 intra-atom interactions NBONDS: found 60331 intra-atom interactions NBONDS: found 60305 intra-atom interactions NBONDS: found 60283 intra-atom interactions NBONDS: found 60237 intra-atom interactions NBONDS: found 60209 intra-atom interactions NBONDS: found 60183 intra-atom interactions %atoms "A -11 -ADE -HO2'" and "A -12 -URI -H5' " only 1.50 A apart NBONDS: found 60159 intra-atom interactions NBONDS: found 60138 intra-atom interactions NBONDS: found 60130 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -H3' " only 1.48 A apart NBONDS: found 60129 intra-atom interactions --------------- step= 750 at 0.37500 ps -------------------------------- | E(kin)+E(total)=947.058 E(kin)=610.283 temperature=302.421 | | Etotal =336.774 grad(E)=63.043 E(BOND)=201.015 E(ANGL)=325.684 | | E(DIHE)=0.000 E(IMPR)=102.806 E(VDW )=-261.518 E(ELEC)=-113.225 | | E(CDIH)=2.293 E(NOE )=61.239 E(PLAN)=18.480 | ------------------------------------------------------------------------------- NBONDS: found 60119 intra-atom interactions NBONDS: found 60029 intra-atom interactions NBONDS: found 59942 intra-atom interactions NBONDS: found 59897 intra-atom interactions NBONDS: found 59832 intra-atom interactions NBONDS: found 59813 intra-atom interactions NBONDS: found 59788 intra-atom interactions NBONDS: found 59766 intra-atom interactions NBONDS: found 59768 intra-atom interactions NBONDS: found 59757 intra-atom interactions NBONDS: found 59750 intra-atom interactions --------------- step= 1000 at 0.50000 ps -------------------------------- | E(kin)+E(total)=944.237 E(kin)=594.330 temperature=294.515 | | Etotal =349.907 grad(E)=67.046 E(BOND)=194.985 E(ANGL)=348.201 | | E(DIHE)=0.000 E(IMPR)=102.469 E(VDW )=-261.941 E(ELEC)=-114.404 | | E(CDIH)=3.218 E(NOE )=59.209 E(PLAN)=18.171 | ------------------------------------------------------------------------------- NBONDS: found 59764 intra-atom interactions NBONDS: found 59695 intra-atom interactions NBONDS: found 59686 intra-atom interactions NBONDS: found 59642 intra-atom interactions NBONDS: found 59545 intra-atom interactions NBONDS: found 59444 intra-atom interactions NBONDS: found 59410 intra-atom interactions NBONDS: found 59435 intra-atom interactions NBONDS: found 59413 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -H5' " only 1.48 A apart NBONDS: found 59362 intra-atom interactions --------------- step= 1250 at 0.62500 ps -------------------------------- | E(kin)+E(total)=922.499 E(kin)=588.711 temperature=291.731 | | Etotal =333.787 grad(E)=67.207 E(BOND)=216.653 E(ANGL)=331.067 | | E(DIHE)=0.000 E(IMPR)=84.178 E(VDW )=-265.220 E(ELEC)=-125.507 | | E(CDIH)=2.069 E(NOE )=74.605 E(PLAN)=15.942 | ------------------------------------------------------------------------------- NBONDS: found 59396 intra-atom interactions NBONDS: found 59410 intra-atom interactions NBONDS: found 59478 intra-atom interactions NBONDS: found 59468 intra-atom interactions NBONDS: found 59562 intra-atom interactions NBONDS: found 59647 intra-atom interactions NBONDS: found 59767 intra-atom interactions NBONDS: found 59792 intra-atom interactions NBONDS: found 59919 intra-atom interactions NBONDS: found 60041 intra-atom interactions --------------- step= 1500 at 0.75000 ps -------------------------------- | E(kin)+E(total)=921.889 E(kin)=599.701 temperature=297.177 | | Etotal =322.188 grad(E)=64.043 E(BOND)=208.129 E(ANGL)=336.711 | | E(DIHE)=0.000 E(IMPR)=78.566 E(VDW )=-261.917 E(ELEC)=-120.746 | | E(CDIH)=2.286 E(NOE )=58.411 E(PLAN)=20.747 | ------------------------------------------------------------------------------- NBONDS: found 60098 intra-atom interactions NBONDS: found 60157 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -H3' " only 1.44 A apart NBONDS: found 60199 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -H3' " only 1.41 A apart NBONDS: found 60220 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -H3' " only 1.45 A apart NBONDS: found 60222 intra-atom interactions NBONDS: found 60259 intra-atom interactions NBONDS: found 60275 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -H5' " only 1.37 A apart NBONDS: found 60399 intra-atom interactions NBONDS: found 60451 intra-atom interactions NBONDS: found 60472 intra-atom interactions NBONDS: found 60555 intra-atom interactions NBONDS: found 60538 intra-atom interactions NBONDS: found 60564 intra-atom interactions --------------- step= 1750 at 0.87500 ps -------------------------------- | E(kin)+E(total)=922.995 E(kin)=597.504 temperature=296.089 | | Etotal =325.491 grad(E)=63.785 E(BOND)=208.149 E(ANGL)=339.309 | | E(DIHE)=0.000 E(IMPR)=84.621 E(VDW )=-260.012 E(ELEC)=-126.159 | | E(CDIH)=7.355 E(NOE )=54.177 E(PLAN)=18.050 | ------------------------------------------------------------------------------- NBONDS: found 60610 intra-atom interactions NBONDS: found 60651 intra-atom interactions NBONDS: found 60664 intra-atom interactions NBONDS: found 60658 intra-atom interactions NBONDS: found 60669 intra-atom interactions NBONDS: found 60700 intra-atom interactions NBONDS: found 60681 intra-atom interactions NBONDS: found 60688 intra-atom interactions NBONDS: found 60696 intra-atom interactions --------------- step= 2000 at 1.00000 ps -------------------------------- | E(kin)+E(total)=914.288 E(kin)=606.218 temperature=300.406 | | Etotal =308.070 grad(E)=64.909 E(BOND)=205.936 E(ANGL)=339.210 | | E(DIHE)=0.000 E(IMPR)=77.817 E(VDW )=-268.750 E(ELEC)=-119.394 | | E(CDIH)=3.803 E(NOE )=54.785 E(PLAN)=14.664 | ------------------------------------------------------------------------------- NBONDS: found 60712 intra-atom interactions NBONDS: found 60784 intra-atom interactions NBONDS: found 60821 intra-atom interactions NBONDS: found 60835 intra-atom interactions NBONDS: found 60787 intra-atom interactions NBONDS: found 60774 intra-atom interactions NBONDS: found 60744 intra-atom interactions --------------- step= 2250 at 1.12500 ps -------------------------------- | E(kin)+E(total)=936.833 E(kin)=619.989 temperature=307.230 | | Etotal =316.844 grad(E)=63.793 E(BOND)=201.783 E(ANGL)=332.288 | | E(DIHE)=0.000 E(IMPR)=87.655 E(VDW )=-260.981 E(ELEC)=-120.826 | | E(CDIH)=4.470 E(NOE )=54.818 E(PLAN)=17.638 | ------------------------------------------------------------------------------- %atoms "A -11 -ADE -HO2'" and "A -12 -URI -H5' " only 1.45 A apart NBONDS: found 60732 intra-atom interactions NBONDS: found 60615 intra-atom interactions NBONDS: found 60599 intra-atom interactions NBONDS: found 60551 intra-atom interactions %atoms "A -12 -URI -HO2'" and "A -13 -ADE -H5' " only 1.40 A apart NBONDS: found 60544 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -H3' " only 1.43 A apart %atoms "A -12 -URI -HO2'" and "A -13 -ADE -H5' " only 1.47 A apart NBONDS: found 60502 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -H3' " only 1.47 A apart NBONDS: found 60535 intra-atom interactions NBONDS: found 60554 intra-atom interactions NBONDS: found 60606 intra-atom interactions NBONDS: found 60603 intra-atom interactions --------------- step= 2500 at 1.25000 ps -------------------------------- | E(kin)+E(total)=922.283 E(kin)=598.855 temperature=296.758 | | Etotal =323.428 grad(E)=64.975 E(BOND)=204.265 E(ANGL)=354.499 | | E(DIHE)=0.000 E(IMPR)=84.184 E(VDW )=-270.280 E(ELEC)=-123.427 | | E(CDIH)=1.236 E(NOE )=51.965 E(PLAN)=20.986 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=923.965 E(kin)=603.467 temperature=299.043 | | Etotal =320.498 grad(E)=64.190 E(BOND)=199.199 E(ANGL)=337.475 | | E(DIHE)=0.000 E(IMPR)=86.786 E(VDW )=-264.988 E(ELEC)=-119.114 | | E(CDIH)=3.247 E(NOE )=60.710 E(PLAN)=17.182 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=38.616 E(kin)=21.446 temperature=10.628 | | Etotal =28.469 grad(E)=1.744 E(BOND)=12.023 E(ANGL)=14.931 | | E(DIHE)=0.000 E(IMPR)=6.731 E(VDW )=5.866 E(ELEC)=6.715 | | E(CDIH)=1.845 E(NOE )=7.521 E(PLAN)=2.285 | ------------------------------------------------------------------------------- NBONDS: found 60612 intra-atom interactions NBONDS: found 60631 intra-atom interactions NBONDS: found 60640 intra-atom interactions NBONDS: found 60646 intra-atom interactions NBONDS: found 60698 intra-atom interactions NBONDS: found 60768 intra-atom interactions NBONDS: found 60795 intra-atom interactions NBONDS: found 60816 intra-atom interactions NBONDS: found 60802 intra-atom interactions NBONDS: found 60818 intra-atom interactions --------------- step= 2750 at 1.37500 ps -------------------------------- | E(kin)+E(total)=904.062 E(kin)=627.777 temperature=311.090 | | Etotal =276.285 grad(E)=64.459 E(BOND)=203.457 E(ANGL)=327.806 | | E(DIHE)=0.000 E(IMPR)=84.142 E(VDW )=-280.099 E(ELEC)=-129.554 | | E(CDIH)=2.259 E(NOE )=52.318 E(PLAN)=15.956 | ------------------------------------------------------------------------------- NBONDS: found 60871 intra-atom interactions NBONDS: found 60918 intra-atom interactions NBONDS: found 60936 intra-atom interactions NBONDS: found 60974 intra-atom interactions NBONDS: found 61018 intra-atom interactions NBONDS: found 61038 intra-atom interactions NBONDS: found 61156 intra-atom interactions NBONDS: found 61238 intra-atom interactions NBONDS: found 61266 intra-atom interactions --------------- step= 3000 at 1.50000 ps -------------------------------- | E(kin)+E(total)=887.038 E(kin)=620.822 temperature=307.644 | | Etotal =266.216 grad(E)=62.328 E(BOND)=184.427 E(ANGL)=335.216 | | E(DIHE)=0.000 E(IMPR)=72.289 E(VDW )=-275.066 E(ELEC)=-131.307 | | E(CDIH)=4.557 E(NOE )=62.601 E(PLAN)=13.499 | ------------------------------------------------------------------------------- NBONDS: found 61260 intra-atom interactions NBONDS: found 61304 intra-atom interactions NBONDS: found 61306 intra-atom interactions NBONDS: found 61289 intra-atom interactions NBONDS: found 61307 intra-atom interactions %atoms "A -11 -ADE -HO2'" and "A -12 -URI -H5' " only 1.45 A apart NBONDS: found 61307 intra-atom interactions NBONDS: found 61276 intra-atom interactions %atoms "A -12 -URI -HO2'" and "A -13 -ADE -H5' " only 1.44 A apart NBONDS: found 61253 intra-atom interactions NBONDS: found 61276 intra-atom interactions --------------- step= 3250 at 1.62500 ps -------------------------------- | E(kin)+E(total)=895.295 E(kin)=618.345 temperature=306.416 | | Etotal =276.950 grad(E)=63.889 E(BOND)=179.409 E(ANGL)=335.809 | | E(DIHE)=0.000 E(IMPR)=93.540 E(VDW )=-275.583 E(ELEC)=-126.947 | | E(CDIH)=2.101 E(NOE )=51.741 E(PLAN)=16.879 | ------------------------------------------------------------------------------- NBONDS: found 61300 intra-atom interactions NBONDS: found 61351 intra-atom interactions NBONDS: found 61363 intra-atom interactions NBONDS: found 61317 intra-atom interactions NBONDS: found 61326 intra-atom interactions NBONDS: found 61320 intra-atom interactions NBONDS: found 61308 intra-atom interactions NBONDS: found 61320 intra-atom interactions NBONDS: found 61297 intra-atom interactions --------------- step= 3500 at 1.75000 ps -------------------------------- | E(kin)+E(total)=875.661 E(kin)=600.946 temperature=297.794 | | Etotal =274.715 grad(E)=62.513 E(BOND)=195.378 E(ANGL)=329.721 | | E(DIHE)=0.000 E(IMPR)=98.222 E(VDW )=-280.997 E(ELEC)=-134.640 | | E(CDIH)=0.758 E(NOE )=50.107 E(PLAN)=16.165 | ------------------------------------------------------------------------------- NBONDS: found 61355 intra-atom interactions %atoms "A -11 -ADE -HO2'" and "A -12 -URI -H5' " only 1.40 A apart NBONDS: found 61409 intra-atom interactions %atoms "A -12 -URI -HO2'" and "A -13 -ADE -H8 " only 1.38 A apart NBONDS: found 61497 intra-atom interactions NBONDS: found 61539 intra-atom interactions NBONDS: found 61553 intra-atom interactions NBONDS: found 61596 intra-atom interactions NBONDS: found 61683 intra-atom interactions NBONDS: found 61704 intra-atom interactions NBONDS: found 61739 intra-atom interactions %atoms "A -8 -CYT -O2 " and "A -14 -ADE -H62 " only 1.50 A apart NBONDS: found 61749 intra-atom interactions --------------- step= 3750 at 1.87500 ps -------------------------------- | E(kin)+E(total)=860.819 E(kin)=628.736 temperature=311.565 | | Etotal =232.083 grad(E)=62.744 E(BOND)=179.551 E(ANGL)=308.220 | | E(DIHE)=0.000 E(IMPR)=82.261 E(VDW )=-272.247 E(ELEC)=-136.825 | | E(CDIH)=4.494 E(NOE )=49.950 E(PLAN)=16.679 | ------------------------------------------------------------------------------- NBONDS: found 61737 intra-atom interactions %atoms "A -8 -CYT -O2 " and "A -14 -ADE -H62 " only 1.49 A apart NBONDS: found 61762 intra-atom interactions NBONDS: found 61811 intra-atom interactions NBONDS: found 61854 intra-atom interactions NBONDS: found 61867 intra-atom interactions %atoms "A -11 -ADE -HO2'" and "A -12 -URI -H5' " only 1.42 A apart NBONDS: found 61888 intra-atom interactions NBONDS: found 61966 intra-atom interactions NBONDS: found 62021 intra-atom interactions NBONDS: found 62017 intra-atom interactions NBONDS: found 62083 intra-atom interactions --------------- step= 4000 at 2.00000 ps -------------------------------- | E(kin)+E(total)=869.005 E(kin)=619.790 temperature=307.132 | | Etotal =249.215 grad(E)=63.094 E(BOND)=192.134 E(ANGL)=319.794 | | E(DIHE)=0.000 E(IMPR)=78.983 E(VDW )=-274.904 E(ELEC)=-134.234 | | E(CDIH)=0.462 E(NOE )=51.019 E(PLAN)=15.962 | ------------------------------------------------------------------------------- NBONDS: found 62109 intra-atom interactions NBONDS: found 62188 intra-atom interactions %atoms "A -12 -URI -HO2'" and "A -13 -ADE -H5' " only 1.47 A apart NBONDS: found 62320 intra-atom interactions NBONDS: found 62438 intra-atom interactions NBONDS: found 62551 intra-atom interactions NBONDS: found 62674 intra-atom interactions NBONDS: found 62761 intra-atom interactions NBONDS: found 62854 intra-atom interactions NBONDS: found 62872 intra-atom interactions --------------- step= 4250 at 2.12500 ps -------------------------------- | E(kin)+E(total)=891.966 E(kin)=588.704 temperature=291.728 | | Etotal =303.262 grad(E)=63.024 E(BOND)=189.611 E(ANGL)=370.072 | | E(DIHE)=0.000 E(IMPR)=93.707 E(VDW )=-269.473 E(ELEC)=-150.110 | | E(CDIH)=0.883 E(NOE )=54.983 E(PLAN)=13.589 | ------------------------------------------------------------------------------- %atoms "A -12 -URI -HO2'" and "A -13 -ADE -H8 " only 1.40 A apart NBONDS: found 62930 intra-atom interactions NBONDS: found 62870 intra-atom interactions %atoms "A -12 -URI -HO2'" and "A -13 -ADE -H5' " only 1.43 A apart NBONDS: found 62874 intra-atom interactions NBONDS: found 62909 intra-atom interactions NBONDS: found 62967 intra-atom interactions NBONDS: found 63013 intra-atom interactions NBONDS: found 63074 intra-atom interactions --------------- step= 4500 at 2.25000 ps -------------------------------- | E(kin)+E(total)=880.476 E(kin)=610.309 temperature=302.434 | | Etotal =270.167 grad(E)=62.709 E(BOND)=193.221 E(ANGL)=330.558 | | E(DIHE)=0.000 E(IMPR)=80.341 E(VDW )=-277.463 E(ELEC)=-133.637 | | E(CDIH)=2.517 E(NOE )=57.093 E(PLAN)=17.538 | ------------------------------------------------------------------------------- NBONDS: found 63112 intra-atom interactions %atoms "A -12 -URI -HO2'" and "A -13 -ADE -H5' " only 1.46 A apart NBONDS: found 63153 intra-atom interactions NBONDS: found 63184 intra-atom interactions NBONDS: found 63254 intra-atom interactions NBONDS: found 63372 intra-atom interactions NBONDS: found 63503 intra-atom interactions NBONDS: found 63646 intra-atom interactions NBONDS: found 63763 intra-atom interactions --------------- step= 4750 at 2.37500 ps -------------------------------- | E(kin)+E(total)=883.523 E(kin)=605.550 temperature=300.075 | | Etotal =277.973 grad(E)=63.994 E(BOND)=188.584 E(ANGL)=340.418 | | E(DIHE)=0.000 E(IMPR)=82.881 E(VDW )=-284.761 E(ELEC)=-138.757 | | E(CDIH)=2.746 E(NOE )=70.432 E(PLAN)=16.431 | ------------------------------------------------------------------------------- NBONDS: found 63827 intra-atom interactions NBONDS: found 63810 intra-atom interactions %atoms "A -12 -URI -HO2'" and "A -13 -ADE -H5' " only 1.49 A apart NBONDS: found 63748 intra-atom interactions NBONDS: found 63725 intra-atom interactions NBONDS: found 63732 intra-atom interactions NBONDS: found 63705 intra-atom interactions NBONDS: found 63760 intra-atom interactions --------------- step= 5000 at 2.50000 ps -------------------------------- | E(kin)+E(total)=879.726 E(kin)=606.924 temperature=300.756 | | Etotal =272.802 grad(E)=63.878 E(BOND)=200.339 E(ANGL)=331.608 | | E(DIHE)=0.000 E(IMPR)=88.483 E(VDW )=-288.387 E(ELEC)=-128.854 | | E(CDIH)=5.294 E(NOE )=47.912 E(PLAN)=16.408 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=883.776 E(kin)=605.640 temperature=300.120 | | Etotal =278.135 grad(E)=63.491 E(BOND)=194.899 E(ANGL)=333.890 | | E(DIHE)=0.000 E(IMPR)=85.780 E(VDW )=-275.399 E(ELEC)=-133.359 | | E(CDIH)=2.734 E(NOE )=53.541 E(PLAN)=16.050 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=18.363 E(kin)=11.985 temperature=5.939 | | Etotal =21.473 grad(E)=1.311 E(BOND)=9.202 E(ANGL)=12.693 | | E(DIHE)=0.000 E(IMPR)=6.268 E(VDW )=6.109 E(ELEC)=7.526 | | E(CDIH)=1.517 E(NOE )=5.852 E(PLAN)=1.691 | ------------------------------------------------------------------------------- --------------- averages for last 5000 steps ----------------------------- | E(kin)+E(total)=903.870 E(kin)=604.554 temperature=299.582 | | Etotal =299.317 grad(E)=63.841 E(BOND)=197.049 E(ANGL)=335.683 | | E(DIHE)=0.000 E(IMPR)=86.283 E(VDW )=-270.194 E(ELEC)=-126.237 | | E(CDIH)=2.990 E(NOE )=57.125 E(PLAN)=16.616 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 5000 steps ----------------------- | E(kin)+E(total)=36.304 E(kin)=17.406 temperature=8.625 | | Etotal =32.931 grad(E)=1.582 E(BOND)=10.920 E(ANGL)=13.973 | | E(DIHE)=0.000 E(IMPR)=6.523 E(VDW )=7.935 E(ELEC)=10.080 | | E(CDIH)=1.708 E(NOE )=7.633 E(PLAN)=2.088 | ------------------------------------------------------------------------------- NBONDS: found 63859 intra-atom interactions NBONDS: found 63929 intra-atom interactions %atoms "A -12 -URI -HO2'" and "A -13 -ADE -H5' " only 1.47 A apart NBONDS: found 64084 intra-atom interactions NBONDS: found 64103 intra-atom interactions NBONDS: found 64070 intra-atom interactions NBONDS: found 64072 intra-atom interactions %atoms "A -12 -URI -HO2'" and "A -13 -ADE -H5' " only 1.48 A apart NBONDS: found 64011 intra-atom interactions --------------- step= 5250 at 2.62500 ps -------------------------------- | E(kin)+E(total)=931.114 E(kin)=618.468 temperature=306.477 | | Etotal =312.646 grad(E)=63.702 E(BOND)=198.556 E(ANGL)=341.126 | | E(DIHE)=0.000 E(IMPR)=104.870 E(VDW )=-281.665 E(ELEC)=-143.282 | | E(CDIH)=2.972 E(NOE )=66.495 E(PLAN)=23.575 | ------------------------------------------------------------------------------- %atoms "A -12 -URI -HO2'" and "A -13 -ADE -H5' " only 1.48 A apart NBONDS: found 64026 intra-atom interactions %atoms "A -12 -URI -HO2'" and "A -13 -ADE -H8 " only 1.45 A apart NBONDS: found 64046 intra-atom interactions %atoms "A -8 -CYT -O5' " and "A -8 -CYT -H6 " only 1.42 A apart %atoms "A -12 -URI -HO2'" and "A -13 -ADE -H5' " only 1.48 A apart %atoms "A -12 -URI -HO2'" and "A -13 -ADE -H8 " only 1.49 A apart NBONDS: found 64186 intra-atom interactions %atoms "A -8 -CYT -O5' " and "A -8 -CYT -H6 " only 1.42 A apart NBONDS: found 64276 intra-atom interactions %atoms "A -8 -CYT -O5' " and "A -8 -CYT -H6 " only 1.44 A apart NBONDS: found 64390 intra-atom interactions NBONDS: found 64448 intra-atom interactions NBONDS: found 64546 intra-atom interactions --------------- step= 5500 at 2.75000 ps -------------------------------- | E(kin)+E(total)=891.958 E(kin)=599.077 temperature=296.868 | | Etotal =292.881 grad(E)=64.192 E(BOND)=196.274 E(ANGL)=339.427 | | E(DIHE)=0.000 E(IMPR)=90.092 E(VDW )=-267.367 E(ELEC)=-140.896 | | E(CDIH)=3.492 E(NOE )=54.814 E(PLAN)=17.046 | ------------------------------------------------------------------------------- %atoms "A -12 -URI -HO2'" and "A -13 -ADE -H8 " only 1.49 A apart NBONDS: found 64745 intra-atom interactions NBONDS: found 64847 intra-atom interactions NBONDS: found 65101 intra-atom interactions NBONDS: found 65213 intra-atom interactions NBONDS: found 65240 intra-atom interactions NBONDS: found 65212 intra-atom interactions --------------- step= 5750 at 2.87500 ps -------------------------------- | E(kin)+E(total)=889.409 E(kin)=612.269 temperature=303.405 | | Etotal =277.140 grad(E)=65.474 E(BOND)=200.684 E(ANGL)=326.284 | | E(DIHE)=0.000 E(IMPR)=86.608 E(VDW )=-274.193 E(ELEC)=-131.432 | | E(CDIH)=3.514 E(NOE )=50.086 E(PLAN)=15.588 | ------------------------------------------------------------------------------- NBONDS: found 65311 intra-atom interactions NBONDS: found 65319 intra-atom interactions NBONDS: found 65400 intra-atom interactions NBONDS: found 65374 intra-atom interactions NBONDS: found 65512 intra-atom interactions NBONDS: found 65502 intra-atom interactions NBONDS: found 65535 intra-atom interactions --------------- step= 6000 at 3.00000 ps -------------------------------- | E(kin)+E(total)=903.513 E(kin)=605.533 temperature=300.067 | | Etotal =297.980 grad(E)=64.657 E(BOND)=214.027 E(ANGL)=339.651 | | E(DIHE)=0.000 E(IMPR)=94.273 E(VDW )=-280.349 E(ELEC)=-137.829 | | E(CDIH)=1.984 E(NOE )=51.480 E(PLAN)=14.742 | ------------------------------------------------------------------------------- %atoms "A -12 -URI -HO2'" and "A -13 -ADE -H5' " only 1.40 A apart NBONDS: found 65517 intra-atom interactions %atoms "A -13 -ADE -HO2'" and "A -14 -ADE -H5' " only 1.49 A apart NBONDS: found 65519 intra-atom interactions NBONDS: found 65522 intra-atom interactions NBONDS: found 65511 intra-atom interactions NBONDS: found 65520 intra-atom interactions NBONDS: found 65485 intra-atom interactions NBONDS: found 65502 intra-atom interactions NBONDS: found 65427 intra-atom interactions --------------- step= 6250 at 3.12500 ps -------------------------------- | E(kin)+E(total)=887.598 E(kin)=598.660 temperature=296.661 | | Etotal =288.938 grad(E)=64.466 E(BOND)=203.229 E(ANGL)=327.886 | | E(DIHE)=0.000 E(IMPR)=92.740 E(VDW )=-270.482 E(ELEC)=-137.495 | | E(CDIH)=1.935 E(NOE )=57.271 E(PLAN)=13.853 | ------------------------------------------------------------------------------- NBONDS: found 65445 intra-atom interactions %atoms "A -12 -URI -O2' " and "A -13 -ADE -H5' " only 1.48 A apart NBONDS: found 65344 intra-atom interactions NBONDS: found 65247 intra-atom interactions NBONDS: found 65182 intra-atom interactions %atoms "A -12 -URI -O2' " and "A -13 -ADE -H5' " only 1.46 A apart NBONDS: found 65135 intra-atom interactions NBONDS: found 65082 intra-atom interactions NBONDS: found 65050 intra-atom interactions --------------- step= 6500 at 3.25000 ps -------------------------------- | E(kin)+E(total)=909.049 E(kin)=610.429 temperature=302.493 | | Etotal =298.621 grad(E)=63.633 E(BOND)=204.330 E(ANGL)=343.054 | | E(DIHE)=0.000 E(IMPR)=94.545 E(VDW )=-285.990 E(ELEC)=-142.997 | | E(CDIH)=2.724 E(NOE )=66.848 E(PLAN)=16.107 | ------------------------------------------------------------------------------- NBONDS: found 64929 intra-atom interactions NBONDS: found 64994 intra-atom interactions NBONDS: found 65038 intra-atom interactions NBONDS: found 65160 intra-atom interactions NBONDS: found 65276 intra-atom interactions NBONDS: found 65471 intra-atom interactions --------------- step= 6750 at 3.37500 ps -------------------------------- | E(kin)+E(total)=887.117 E(kin)=587.303 temperature=291.034 | | Etotal =299.814 grad(E)=65.571 E(BOND)=197.877 E(ANGL)=336.021 | | E(DIHE)=0.000 E(IMPR)=104.904 E(VDW )=-268.233 E(ELEC)=-146.900 | | E(CDIH)=4.252 E(NOE )=55.920 E(PLAN)=15.972 | ------------------------------------------------------------------------------- NBONDS: found 65480 intra-atom interactions %atoms "A -12 -URI -O2' " and "A -13 -ADE -H5' " only 1.46 A apart NBONDS: found 65522 intra-atom interactions %atoms "A -12 -URI -O2' " and "A -13 -ADE -H5' " only 1.45 A apart NBONDS: found 65549 intra-atom interactions NBONDS: found 65579 intra-atom interactions NBONDS: found 65651 intra-atom interactions NBONDS: found 65572 intra-atom interactions --------------- step= 7000 at 3.50000 ps -------------------------------- | E(kin)+E(total)=902.124 E(kin)=600.819 temperature=297.731 | | Etotal =301.305 grad(E)=66.374 E(BOND)=205.460 E(ANGL)=346.596 | | E(DIHE)=0.000 E(IMPR)=84.999 E(VDW )=-277.143 E(ELEC)=-141.053 | | E(CDIH)=2.656 E(NOE )=64.668 E(PLAN)=15.122 | ------------------------------------------------------------------------------- NBONDS: found 65441 intra-atom interactions NBONDS: found 65378 intra-atom interactions NBONDS: found 65232 intra-atom interactions NBONDS: found 65157 intra-atom interactions NBONDS: found 65070 intra-atom interactions NBONDS: found 65025 intra-atom interactions NBONDS: found 64915 intra-atom interactions --------------- step= 7250 at 3.62500 ps -------------------------------- | E(kin)+E(total)=907.049 E(kin)=614.903 temperature=304.710 | | Etotal =292.147 grad(E)=65.824 E(BOND)=179.741 E(ANGL)=357.030 | | E(DIHE)=0.000 E(IMPR)=91.602 E(VDW )=-273.035 E(ELEC)=-139.818 | | E(CDIH)=0.740 E(NOE )=59.637 E(PLAN)=16.250 | ------------------------------------------------------------------------------- NBONDS: found 64840 intra-atom interactions NBONDS: found 64801 intra-atom interactions NBONDS: found 64725 intra-atom interactions NBONDS: found 64681 intra-atom interactions NBONDS: found 64552 intra-atom interactions NBONDS: found 64424 intra-atom interactions --------------- step= 7500 at 3.75000 ps -------------------------------- | E(kin)+E(total)=892.245 E(kin)=611.465 temperature=303.006 | | Etotal =280.781 grad(E)=65.172 E(BOND)=195.564 E(ANGL)=337.107 | | E(DIHE)=0.000 E(IMPR)=88.641 E(VDW )=-274.860 E(ELEC)=-140.447 | | E(CDIH)=4.007 E(NOE )=59.215 E(PLAN)=11.554 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=905.575 E(kin)=605.426 temperature=300.014 | | Etotal =300.149 grad(E)=65.093 E(BOND)=199.658 E(ANGL)=340.435 | | E(DIHE)=0.000 E(IMPR)=94.075 E(VDW )=-274.876 E(ELEC)=-138.423 | | E(CDIH)=3.619 E(NOE )=59.808 E(PLAN)=15.854 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=13.415 E(kin)=12.111 temperature=6.002 | | Etotal =17.641 grad(E)=1.413 E(BOND)=9.434 E(ANGL)=11.116 | | E(DIHE)=0.000 E(IMPR)=6.678 E(VDW )=6.069 E(ELEC)=4.125 | | E(CDIH)=1.892 E(NOE )=7.004 E(PLAN)=2.384 | ------------------------------------------------------------------------------- --------------- averages for last 7500 steps ----------------------------- | E(kin)+E(total)=904.439 E(kin)=604.845 temperature=299.726 | | Etotal =299.594 grad(E)=64.258 E(BOND)=197.919 E(ANGL)=337.267 | | E(DIHE)=0.000 E(IMPR)=88.881 E(VDW )=-271.755 E(ELEC)=-130.299 | | E(CDIH)=3.200 E(NOE )=58.020 E(PLAN)=16.362 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 7500 steps ----------------------- | E(kin)+E(total)=30.648 E(kin)=15.844 temperature=7.852 | | Etotal =28.755 grad(E)=1.638 E(BOND)=10.520 E(ANGL)=13.281 | | E(DIHE)=0.000 E(IMPR)=7.531 E(VDW )=7.689 E(ELEC)=10.315 | | E(CDIH)=1.796 E(NOE )=7.536 E(PLAN)=2.220 | ------------------------------------------------------------------------------- NBONDS: found 64253 intra-atom interactions NBONDS: found 64071 intra-atom interactions NBONDS: found 63881 intra-atom interactions NBONDS: found 63717 intra-atom interactions NBONDS: found 63566 intra-atom interactions --------------- step= 7750 at 3.87500 ps -------------------------------- | E(kin)+E(total)=908.568 E(kin)=609.427 temperature=301.997 | | Etotal =299.142 grad(E)=66.404 E(BOND)=216.132 E(ANGL)=334.855 | | E(DIHE)=0.000 E(IMPR)=96.925 E(VDW )=-271.557 E(ELEC)=-137.635 | | E(CDIH)=0.194 E(NOE )=42.738 E(PLAN)=17.491 | ------------------------------------------------------------------------------- NBONDS: found 63337 intra-atom interactions NBONDS: found 63261 intra-atom interactions NBONDS: found 63260 intra-atom interactions NBONDS: found 63326 intra-atom interactions NBONDS: found 63397 intra-atom interactions NBONDS: found 63518 intra-atom interactions --------------- step= 8000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=925.521 E(kin)=596.309 temperature=295.496 | | Etotal =329.212 grad(E)=65.611 E(BOND)=200.401 E(ANGL)=351.200 | | E(DIHE)=0.000 E(IMPR)=97.710 E(VDW )=-272.979 E(ELEC)=-126.502 | | E(CDIH)=1.140 E(NOE )=62.212 E(PLAN)=16.030 | ------------------------------------------------------------------------------- NBONDS: found 63533 intra-atom interactions NBONDS: found 63608 intra-atom interactions NBONDS: found 63717 intra-atom interactions NBONDS: found 63740 intra-atom interactions NBONDS: found 63783 intra-atom interactions NBONDS: found 63834 intra-atom interactions NBONDS: found 64000 intra-atom interactions NBONDS: found 64116 intra-atom interactions --------------- step= 8250 at 4.12500 ps -------------------------------- | E(kin)+E(total)=907.113 E(kin)=595.306 temperature=294.999 | | Etotal =311.807 grad(E)=67.381 E(BOND)=214.331 E(ANGL)=343.227 | | E(DIHE)=0.000 E(IMPR)=90.067 E(VDW )=-278.638 E(ELEC)=-123.883 | | E(CDIH)=1.075 E(NOE )=48.469 E(PLAN)=17.159 | ------------------------------------------------------------------------------- %atoms "A -8 -CYT -O2 " and "A -14 -ADE -H62 " only 1.41 A apart NBONDS: found 64230 intra-atom interactions %atoms "A -8 -CYT -O2 " and "A -14 -ADE -H62 " only 1.38 A apart NBONDS: found 64299 intra-atom interactions %atoms "A -8 -CYT -O2 " and "A -14 -ADE -H62 " only 1.40 A apart NBONDS: found 64252 intra-atom interactions %atoms "A -8 -CYT -O2 " and "A -14 -ADE -H62 " only 1.37 A apart NBONDS: found 64276 intra-atom interactions %atoms "A -8 -CYT -O2 " and "A -14 -ADE -H62 " only 1.46 A apart NBONDS: found 64276 intra-atom interactions NBONDS: found 64285 intra-atom interactions NBONDS: found 64369 intra-atom interactions NBONDS: found 64397 intra-atom interactions --------------- step= 8500 at 4.25000 ps -------------------------------- | E(kin)+E(total)=895.224 E(kin)=604.502 temperature=299.556 | | Etotal =290.722 grad(E)=66.521 E(BOND)=197.661 E(ANGL)=335.458 | | E(DIHE)=0.000 E(IMPR)=97.098 E(VDW )=-280.746 E(ELEC)=-141.084 | | E(CDIH)=2.293 E(NOE )=65.248 E(PLAN)=14.795 | ------------------------------------------------------------------------------- NBONDS: found 64422 intra-atom interactions NBONDS: found 64355 intra-atom interactions %atoms "A -12 -URI -O2' " and "A -13 -ADE -H5' " only 1.47 A apart NBONDS: found 64196 intra-atom interactions NBONDS: found 64128 intra-atom interactions NBONDS: found 64078 intra-atom interactions NBONDS: found 64008 intra-atom interactions NBONDS: found 63954 intra-atom interactions --------------- step= 8750 at 4.37500 ps -------------------------------- | E(kin)+E(total)=897.368 E(kin)=614.839 temperature=304.679 | | Etotal =282.529 grad(E)=66.020 E(BOND)=205.367 E(ANGL)=328.500 | | E(DIHE)=0.000 E(IMPR)=95.731 E(VDW )=-279.326 E(ELEC)=-132.527 | | E(CDIH)=1.311 E(NOE )=52.513 E(PLAN)=10.961 | ------------------------------------------------------------------------------- NBONDS: found 63878 intra-atom interactions %atoms "A -12 -URI -HO2'" and "A -13 -ADE -H8 " only 1.48 A apart NBONDS: found 63819 intra-atom interactions NBONDS: found 63711 intra-atom interactions NBONDS: found 63662 intra-atom interactions %atoms "A -8 -CYT -O2 " and "A -14 -ADE -H62 " only 1.42 A apart NBONDS: found 63625 intra-atom interactions NBONDS: found 63535 intra-atom interactions NBONDS: found 63480 intra-atom interactions NBONDS: found 63416 intra-atom interactions NBONDS: found 63294 intra-atom interactions --------------- step= 9000 at 4.50000 ps -------------------------------- | E(kin)+E(total)=922.282 E(kin)=600.883 temperature=297.763 | | Etotal =321.399 grad(E)=66.889 E(BOND)=208.931 E(ANGL)=360.752 | | E(DIHE)=0.000 E(IMPR)=83.837 E(VDW )=-280.879 E(ELEC)=-130.494 | | E(CDIH)=1.802 E(NOE )=59.984 E(PLAN)=17.465 | ------------------------------------------------------------------------------- NBONDS: found 63213 intra-atom interactions NBONDS: found 63149 intra-atom interactions NBONDS: found 63058 intra-atom interactions NBONDS: found 62969 intra-atom interactions NBONDS: found 62876 intra-atom interactions NBONDS: found 62791 intra-atom interactions NBONDS: found 62689 intra-atom interactions --------------- step= 9250 at 4.62500 ps -------------------------------- | E(kin)+E(total)=919.095 E(kin)=592.456 temperature=293.587 | | Etotal =326.639 grad(E)=68.784 E(BOND)=219.604 E(ANGL)=337.636 | | E(DIHE)=0.000 E(IMPR)=97.135 E(VDW )=-275.184 E(ELEC)=-129.027 | | E(CDIH)=0.834 E(NOE )=58.878 E(PLAN)=16.762 | ------------------------------------------------------------------------------- NBONDS: found 62619 intra-atom interactions NBONDS: found 62528 intra-atom interactions NBONDS: found 62489 intra-atom interactions NBONDS: found 62425 intra-atom interactions NBONDS: found 62414 intra-atom interactions NBONDS: found 62537 intra-atom interactions %atoms "A -11 -ADE -HO2'" and "A -12 -URI -H5' " only 1.49 A apart NBONDS: found 62580 intra-atom interactions --------------- step= 9500 at 4.75000 ps -------------------------------- | E(kin)+E(total)=893.343 E(kin)=619.051 temperature=306.766 | | Etotal =274.291 grad(E)=64.634 E(BOND)=193.404 E(ANGL)=338.108 | | E(DIHE)=0.000 E(IMPR)=87.869 E(VDW )=-283.345 E(ELEC)=-144.265 | | E(CDIH)=2.689 E(NOE )=65.114 E(PLAN)=14.718 | ------------------------------------------------------------------------------- NBONDS: found 62585 intra-atom interactions NBONDS: found 62636 intra-atom interactions NBONDS: found 62610 intra-atom interactions NBONDS: found 62536 intra-atom interactions NBONDS: found 62569 intra-atom interactions NBONDS: found 62503 intra-atom interactions NBONDS: found 62492 intra-atom interactions NBONDS: found 62441 intra-atom interactions NBONDS: found 62379 intra-atom interactions --------------- step= 9750 at 4.87500 ps -------------------------------- | E(kin)+E(total)=899.189 E(kin)=606.855 temperature=300.722 | | Etotal =292.334 grad(E)=65.438 E(BOND)=200.495 E(ANGL)=344.089 | | E(DIHE)=0.000 E(IMPR)=90.241 E(VDW )=-277.373 E(ELEC)=-132.447 | | E(CDIH)=3.031 E(NOE )=49.519 E(PLAN)=14.779 | ------------------------------------------------------------------------------- NBONDS: found 62296 intra-atom interactions NBONDS: found 62217 intra-atom interactions NBONDS: found 62171 intra-atom interactions NBONDS: found 62187 intra-atom interactions NBONDS: found 62212 intra-atom interactions NBONDS: found 62171 intra-atom interactions NBONDS: found 62159 intra-atom interactions NBONDS: found 62198 intra-atom interactions NBONDS: found 62205 intra-atom interactions NBONDS: found 62266 intra-atom interactions --------------- step= 10000 at 5.00000 ps -------------------------------- | E(kin)+E(total)=886.828 E(kin)=589.283 temperature=292.014 | | Etotal =297.545 grad(E)=67.677 E(BOND)=216.934 E(ANGL)=338.672 | | E(DIHE)=0.000 E(IMPR)=98.247 E(VDW )=-278.333 E(ELEC)=-141.560 | | E(CDIH)=1.566 E(NOE )=48.767 E(PLAN)=13.251 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=905.259 E(kin)=605.504 temperature=300.052 | | Etotal =299.756 grad(E)=65.959 E(BOND)=206.981 E(ANGL)=341.134 | | E(DIHE)=0.000 E(IMPR)=89.528 E(VDW )=-278.685 E(ELEC)=-133.396 | | E(CDIH)=2.342 E(NOE )=55.818 E(PLAN)=16.034 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=12.076 E(kin)=12.488 temperature=6.188 | | Etotal =16.977 grad(E)=1.396 E(BOND)=9.650 E(ANGL)=11.740 | | E(DIHE)=0.000 E(IMPR)=6.595 E(VDW )=4.451 E(ELEC)=5.750 | | E(CDIH)=1.718 E(NOE )=7.303 E(PLAN)=2.063 | ------------------------------------------------------------------------------- --------------- averages for last 10000 steps ----------------------------- | E(kin)+E(total)=904.644 E(kin)=605.009 temperature=299.808 | | Etotal =299.634 grad(E)=64.683 E(BOND)=200.184 E(ANGL)=338.234 | | E(DIHE)=0.000 E(IMPR)=89.042 E(VDW )=-273.487 E(ELEC)=-131.073 | | E(CDIH)=2.986 E(NOE )=57.469 E(PLAN)=16.280 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 10000 steps ----------------------- | E(kin)+E(total)=27.222 E(kin)=15.078 temperature=7.472 | | Etotal =26.310 grad(E)=1.744 E(BOND)=11.031 E(ANGL)=13.021 | | E(DIHE)=0.000 E(IMPR)=7.314 E(VDW )=7.635 E(ELEC)=9.480 | | E(CDIH)=1.815 E(NOE )=7.539 E(PLAN)=2.187 | ------------------------------------------------------------------------------- NBONDS: found 62296 intra-atom interactions NBONDS: found 62299 intra-atom interactions NBONDS: found 62369 intra-atom interactions NBONDS: found 62417 intra-atom interactions NBONDS: found 62511 intra-atom interactions %atoms "A -11 -ADE -HO2'" and "A -12 -URI -H5' " only 1.44 A apart NBONDS: found 62522 intra-atom interactions NBONDS: found 62559 intra-atom interactions NBONDS: found 62544 intra-atom interactions NBONDS: found 62591 intra-atom interactions %atoms "A -12 -URI -O2' " and "A -13 -ADE -H5' " only 1.48 A apart NBONDS: found 62613 intra-atom interactions NBONDS: found 62604 intra-atom interactions --------------- step= 10250 at 5.12500 ps -------------------------------- | E(kin)+E(total)=892.639 E(kin)=628.164 temperature=311.282 | | Etotal =264.475 grad(E)=63.199 E(BOND)=206.602 E(ANGL)=316.489 | | E(DIHE)=0.000 E(IMPR)=84.383 E(VDW )=-271.705 E(ELEC)=-140.438 | | E(CDIH)=2.194 E(NOE )=51.652 E(PLAN)=15.298 | ------------------------------------------------------------------------------- NBONDS: found 62640 intra-atom interactions NBONDS: found 62567 intra-atom interactions NBONDS: found 62527 intra-atom interactions NBONDS: found 62512 intra-atom interactions NBONDS: found 62467 intra-atom interactions NBONDS: found 62417 intra-atom interactions NBONDS: found 62404 intra-atom interactions NBONDS: found 62399 intra-atom interactions --------------- step= 10500 at 5.25000 ps -------------------------------- | E(kin)+E(total)=899.620 E(kin)=607.151 temperature=300.869 | | Etotal =292.469 grad(E)=68.151 E(BOND)=237.210 E(ANGL)=311.715 | | E(DIHE)=0.000 E(IMPR)=82.855 E(VDW )=-281.798 E(ELEC)=-137.932 | | E(CDIH)=2.177 E(NOE )=61.722 E(PLAN)=16.521 | ------------------------------------------------------------------------------- NBONDS: found 62385 intra-atom interactions NBONDS: found 62466 intra-atom interactions NBONDS: found 62479 intra-atom interactions NBONDS: found 62542 intra-atom interactions NBONDS: found 62531 intra-atom interactions NBONDS: found 62560 intra-atom interactions NBONDS: found 62526 intra-atom interactions NBONDS: found 62472 intra-atom interactions --------------- step= 10750 at 5.37500 ps -------------------------------- | E(kin)+E(total)=912.455 E(kin)=611.944 temperature=303.244 | | Etotal =300.511 grad(E)=65.102 E(BOND)=202.775 E(ANGL)=349.685 | | E(DIHE)=0.000 E(IMPR)=85.798 E(VDW )=-272.962 E(ELEC)=-140.086 | | E(CDIH)=0.702 E(NOE )=58.904 E(PLAN)=15.696 | ------------------------------------------------------------------------------- NBONDS: found 62413 intra-atom interactions NBONDS: found 62374 intra-atom interactions NBONDS: found 62305 intra-atom interactions NBONDS: found 62238 intra-atom interactions NBONDS: found 62124 intra-atom interactions NBONDS: found 62002 intra-atom interactions NBONDS: found 61971 intra-atom interactions NBONDS: found 61915 intra-atom interactions NBONDS: found 61856 intra-atom interactions NBONDS: found 61854 intra-atom interactions --------------- step= 11000 at 5.50000 ps -------------------------------- | E(kin)+E(total)=909.020 E(kin)=584.624 temperature=289.706 | | Etotal =324.397 grad(E)=67.700 E(BOND)=216.407 E(ANGL)=354.544 | | E(DIHE)=0.000 E(IMPR)=89.715 E(VDW )=-281.851 E(ELEC)=-139.214 | | E(CDIH)=1.701 E(NOE )=66.862 E(PLAN)=16.234 | ------------------------------------------------------------------------------- NBONDS: found 61828 intra-atom interactions NBONDS: found 61791 intra-atom interactions NBONDS: found 61759 intra-atom interactions NBONDS: found 61753 intra-atom interactions NBONDS: found 61732 intra-atom interactions NBONDS: found 61761 intra-atom interactions NBONDS: found 61818 intra-atom interactions NBONDS: found 61813 intra-atom interactions --------------- step= 11250 at 5.62500 ps -------------------------------- | E(kin)+E(total)=901.237 E(kin)=595.593 temperature=295.141 | | Etotal =305.644 grad(E)=65.330 E(BOND)=206.117 E(ANGL)=357.624 | | E(DIHE)=0.000 E(IMPR)=82.769 E(VDW )=-283.264 E(ELEC)=-131.139 | | E(CDIH)=3.311 E(NOE )=53.972 E(PLAN)=16.254 | ------------------------------------------------------------------------------- NBONDS: found 61906 intra-atom interactions NBONDS: found 61961 intra-atom interactions NBONDS: found 61996 intra-atom interactions NBONDS: found 62036 intra-atom interactions NBONDS: found 62059 intra-atom interactions NBONDS: found 62038 intra-atom interactions NBONDS: found 62045 intra-atom interactions NBONDS: found 61983 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -H5' " only 1.44 A apart NBONDS: found 62001 intra-atom interactions --------------- step= 11500 at 5.75000 ps -------------------------------- | E(kin)+E(total)=924.502 E(kin)=609.153 temperature=301.861 | | Etotal =315.349 grad(E)=65.635 E(BOND)=205.508 E(ANGL)=350.862 | | E(DIHE)=0.000 E(IMPR)=91.738 E(VDW )=-264.068 E(ELEC)=-137.021 | | E(CDIH)=3.453 E(NOE )=49.719 E(PLAN)=15.159 | ------------------------------------------------------------------------------- NBONDS: found 61974 intra-atom interactions NBONDS: found 61948 intra-atom interactions NBONDS: found 61893 intra-atom interactions NBONDS: found 61826 intra-atom interactions NBONDS: found 61834 intra-atom interactions NBONDS: found 61812 intra-atom interactions NBONDS: found 61821 intra-atom interactions NBONDS: found 61871 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -H5' " only 1.45 A apart NBONDS: found 61898 intra-atom interactions --------------- step= 11750 at 5.87500 ps -------------------------------- | E(kin)+E(total)=895.712 E(kin)=588.091 temperature=291.424 | | Etotal =307.622 grad(E)=66.378 E(BOND)=206.759 E(ANGL)=340.607 | | E(DIHE)=0.000 E(IMPR)=95.070 E(VDW )=-268.163 E(ELEC)=-143.043 | | E(CDIH)=2.934 E(NOE )=54.192 E(PLAN)=19.265 | ------------------------------------------------------------------------------- NBONDS: found 61899 intra-atom interactions NBONDS: found 61981 intra-atom interactions NBONDS: found 62011 intra-atom interactions NBONDS: found 62019 intra-atom interactions NBONDS: found 62081 intra-atom interactions NBONDS: found 62066 intra-atom interactions %atoms "A -12 -URI -HO2'" and "A -13 -ADE -H8 " only 1.48 A apart NBONDS: found 62019 intra-atom interactions --------------- step= 12000 at 6.00000 ps -------------------------------- | E(kin)+E(total)=904.565 E(kin)=598.385 temperature=296.525 | | Etotal =306.180 grad(E)=68.281 E(BOND)=227.515 E(ANGL)=337.383 | | E(DIHE)=0.000 E(IMPR)=91.342 E(VDW )=-277.926 E(ELEC)=-139.697 | | E(CDIH)=3.858 E(NOE )=49.942 E(PLAN)=13.762 | ------------------------------------------------------------------------------- NBONDS: found 62042 intra-atom interactions NBONDS: found 62115 intra-atom interactions NBONDS: found 62157 intra-atom interactions NBONDS: found 62215 intra-atom interactions NBONDS: found 62241 intra-atom interactions NBONDS: found 62246 intra-atom interactions NBONDS: found 62291 intra-atom interactions --------------- step= 12250 at 6.12500 ps -------------------------------- | E(kin)+E(total)=908.260 E(kin)=606.462 temperature=300.527 | | Etotal =301.799 grad(E)=68.010 E(BOND)=216.903 E(ANGL)=339.264 | | E(DIHE)=0.000 E(IMPR)=78.834 E(VDW )=-276.692 E(ELEC)=-135.983 | | E(CDIH)=2.013 E(NOE )=62.527 E(PLAN)=14.932 | ------------------------------------------------------------------------------- NBONDS: found 62358 intra-atom interactions NBONDS: found 62507 intra-atom interactions NBONDS: found 62619 intra-atom interactions NBONDS: found 62668 intra-atom interactions NBONDS: found 62670 intra-atom interactions NBONDS: found 62634 intra-atom interactions NBONDS: found 62558 intra-atom interactions --------------- step= 12500 at 6.25000 ps -------------------------------- | E(kin)+E(total)=907.796 E(kin)=596.137 temperature=295.411 | | Etotal =311.658 grad(E)=65.864 E(BOND)=227.675 E(ANGL)=332.391 | | E(DIHE)=0.000 E(IMPR)=86.948 E(VDW )=-271.099 E(ELEC)=-141.302 | | E(CDIH)=1.975 E(NOE )=57.287 E(PLAN)=17.783 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=903.234 E(kin)=605.392 temperature=299.997 | | Etotal =297.842 grad(E)=66.042 E(BOND)=212.941 E(ANGL)=339.038 | | E(DIHE)=0.000 E(IMPR)=88.431 E(VDW )=-276.895 E(ELEC)=-138.508 | | E(CDIH)=2.526 E(NOE )=54.094 E(PLAN)=16.216 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=9.677 E(kin)=12.981 temperature=6.432 | | Etotal =15.674 grad(E)=1.503 E(BOND)=10.121 E(ANGL)=11.612 | | E(DIHE)=0.000 E(IMPR)=6.613 E(VDW )=5.119 E(ELEC)=4.616 | | E(CDIH)=1.758 E(NOE )=6.139 E(PLAN)=2.211 | ------------------------------------------------------------------------------- --------------- averages for last 12500 steps ----------------------------- | E(kin)+E(total)=904.362 E(kin)=605.086 temperature=299.845 | | Etotal =299.276 grad(E)=64.955 E(BOND)=202.735 E(ANGL)=338.394 | | E(DIHE)=0.000 E(IMPR)=88.920 E(VDW )=-274.169 E(ELEC)=-132.560 | | E(CDIH)=2.894 E(NOE )=56.794 E(PLAN)=16.267 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 12500 steps ----------------------- | E(kin)+E(total)=24.736 E(kin)=14.684 temperature=7.276 | | Etotal =24.564 grad(E)=1.783 E(BOND)=11.994 E(ANGL)=12.755 | | E(DIHE)=0.000 E(IMPR)=7.183 E(VDW )=7.331 E(ELEC)=9.220 | | E(CDIH)=1.813 E(NOE )=7.405 E(PLAN)=2.192 | ------------------------------------------------------------------------------- NBONDS: found 62512 intra-atom interactions NBONDS: found 62524 intra-atom interactions NBONDS: found 62493 intra-atom interactions NBONDS: found 62420 intra-atom interactions NBONDS: found 62395 intra-atom interactions NBONDS: found 62401 intra-atom interactions NBONDS: found 62377 intra-atom interactions NBONDS: found 62442 intra-atom interactions --------------- step= 12750 at 6.37500 ps -------------------------------- | E(kin)+E(total)=890.887 E(kin)=620.774 temperature=307.620 | | Etotal =270.113 grad(E)=64.627 E(BOND)=200.275 E(ANGL)=332.509 | | E(DIHE)=0.000 E(IMPR)=88.505 E(VDW )=-274.069 E(ELEC)=-139.399 | | E(CDIH)=1.388 E(NOE )=44.576 E(PLAN)=16.328 | ------------------------------------------------------------------------------- NBONDS: found 62487 intra-atom interactions NBONDS: found 62492 intra-atom interactions NBONDS: found 62518 intra-atom interactions NBONDS: found 62483 intra-atom interactions NBONDS: found 62493 intra-atom interactions NBONDS: found 62580 intra-atom interactions NBONDS: found 62639 intra-atom interactions NBONDS: found 62730 intra-atom interactions NBONDS: found 62794 intra-atom interactions --------------- step= 13000 at 6.50000 ps -------------------------------- | E(kin)+E(total)=882.546 E(kin)=619.240 temperature=306.859 | | Etotal =263.306 grad(E)=64.685 E(BOND)=207.647 E(ANGL)=324.694 | | E(DIHE)=0.000 E(IMPR)=83.172 E(VDW )=-272.613 E(ELEC)=-152.848 | | E(CDIH)=1.823 E(NOE )=53.678 E(PLAN)=17.753 | ------------------------------------------------------------------------------- NBONDS: found 62828 intra-atom interactions %atoms "A -12 -URI -HO2'" and "A -13 -ADE -H5' " only 1.47 A apart NBONDS: found 62813 intra-atom interactions NBONDS: found 62782 intra-atom interactions %atoms "A -8 -CYT -O2 " and "A -14 -ADE -H62 " only 1.46 A apart NBONDS: found 62757 intra-atom interactions %atoms "A -8 -CYT -O2 " and "A -14 -ADE -H62 " only 1.42 A apart NBONDS: found 62739 intra-atom interactions NBONDS: found 62735 intra-atom interactions --------------- step= 13250 at 6.62500 ps -------------------------------- | E(kin)+E(total)=882.285 E(kin)=577.639 temperature=286.244 | | Etotal =304.647 grad(E)=66.702 E(BOND)=216.664 E(ANGL)=357.718 | | E(DIHE)=0.000 E(IMPR)=82.727 E(VDW )=-278.884 E(ELEC)=-144.171 | | E(CDIH)=3.719 E(NOE )=50.607 E(PLAN)=16.267 | ------------------------------------------------------------------------------- NBONDS: found 62802 intra-atom interactions NBONDS: found 62782 intra-atom interactions NBONDS: found 62894 intra-atom interactions NBONDS: found 63040 intra-atom interactions NBONDS: found 63076 intra-atom interactions --------------- step= 13500 at 6.75000 ps -------------------------------- | E(kin)+E(total)=911.709 E(kin)=617.595 temperature=306.044 | | Etotal =294.114 grad(E)=66.451 E(BOND)=214.031 E(ANGL)=324.996 | | E(DIHE)=0.000 E(IMPR)=89.021 E(VDW )=-270.384 E(ELEC)=-142.915 | | E(CDIH)=0.579 E(NOE )=64.145 E(PLAN)=14.640 | ------------------------------------------------------------------------------- NBONDS: found 63181 intra-atom interactions NBONDS: found 63178 intra-atom interactions NBONDS: found 63178 intra-atom interactions NBONDS: found 63257 intra-atom interactions NBONDS: found 63313 intra-atom interactions --------------- step= 13750 at 6.87500 ps -------------------------------- | E(kin)+E(total)=906.466 E(kin)=613.664 temperature=304.096 | | Etotal =292.802 grad(E)=65.227 E(BOND)=210.479 E(ANGL)=334.293 | | E(DIHE)=0.000 E(IMPR)=92.908 E(VDW )=-277.052 E(ELEC)=-141.426 | | E(CDIH)=3.168 E(NOE )=54.625 E(PLAN)=15.806 | ------------------------------------------------------------------------------- NBONDS: found 63328 intra-atom interactions NBONDS: found 63360 intra-atom interactions NBONDS: found 63361 intra-atom interactions NBONDS: found 63424 intra-atom interactions NBONDS: found 63488 intra-atom interactions NBONDS: found 63505 intra-atom interactions NBONDS: found 63500 intra-atom interactions --------------- step= 14000 at 7.00000 ps -------------------------------- | E(kin)+E(total)=890.249 E(kin)=605.106 temperature=299.855 | | Etotal =285.143 grad(E)=64.893 E(BOND)=193.490 E(ANGL)=363.782 | | E(DIHE)=0.000 E(IMPR)=83.267 E(VDW )=-284.563 E(ELEC)=-141.053 | | E(CDIH)=2.613 E(NOE )=52.068 E(PLAN)=15.539 | ------------------------------------------------------------------------------- NBONDS: found 63573 intra-atom interactions NBONDS: found 63633 intra-atom interactions NBONDS: found 63674 intra-atom interactions NBONDS: found 63720 intra-atom interactions NBONDS: found 63801 intra-atom interactions NBONDS: found 63800 intra-atom interactions NBONDS: found 63879 intra-atom interactions %atoms "A -12 -URI -HO2'" and "A -13 -ADE -H5' " only 1.49 A apart NBONDS: found 63776 intra-atom interactions --------------- step= 14250 at 7.12500 ps -------------------------------- | E(kin)+E(total)=891.470 E(kin)=586.256 temperature=290.515 | | Etotal =305.214 grad(E)=66.370 E(BOND)=210.775 E(ANGL)=347.903 | | E(DIHE)=0.000 E(IMPR)=93.602 E(VDW )=-288.066 E(ELEC)=-137.453 | | E(CDIH)=3.494 E(NOE )=58.735 E(PLAN)=16.223 | ------------------------------------------------------------------------------- NBONDS: found 63778 intra-atom interactions NBONDS: found 63697 intra-atom interactions NBONDS: found 63653 intra-atom interactions NBONDS: found 63699 intra-atom interactions NBONDS: found 63723 intra-atom interactions NBONDS: found 63771 intra-atom interactions NBONDS: found 63832 intra-atom interactions --------------- step= 14500 at 7.25000 ps -------------------------------- | E(kin)+E(total)=902.608 E(kin)=594.032 temperature=294.368 | | Etotal =308.576 grad(E)=66.958 E(BOND)=212.268 E(ANGL)=343.391 | | E(DIHE)=0.000 E(IMPR)=94.783 E(VDW )=-283.184 E(ELEC)=-137.967 | | E(CDIH)=5.684 E(NOE )=57.978 E(PLAN)=15.624 | ------------------------------------------------------------------------------- NBONDS: found 63835 intra-atom interactions NBONDS: found 63847 intra-atom interactions NBONDS: found 63846 intra-atom interactions NBONDS: found 63877 intra-atom interactions NBONDS: found 63891 intra-atom interactions NBONDS: found 63943 intra-atom interactions NBONDS: found 63964 intra-atom interactions NBONDS: found 63975 intra-atom interactions --------------- step= 14750 at 7.37500 ps -------------------------------- | E(kin)+E(total)=890.311 E(kin)=593.865 temperature=294.285 | | Etotal =296.446 grad(E)=68.474 E(BOND)=195.822 E(ANGL)=345.319 | | E(DIHE)=0.000 E(IMPR)=109.611 E(VDW )=-292.207 E(ELEC)=-137.357 | | E(CDIH)=0.309 E(NOE )=58.914 E(PLAN)=16.035 | ------------------------------------------------------------------------------- NBONDS: found 64008 intra-atom interactions NBONDS: found 64001 intra-atom interactions NBONDS: found 63999 intra-atom interactions NBONDS: found 63984 intra-atom interactions NBONDS: found 63999 intra-atom interactions NBONDS: found 64011 intra-atom interactions NBONDS: found 64050 intra-atom interactions NBONDS: found 64093 intra-atom interactions NBONDS: found 64093 intra-atom interactions --------------- step= 15000 at 7.50000 ps -------------------------------- | E(kin)+E(total)=932.027 E(kin)=611.243 temperature=302.897 | | Etotal =320.784 grad(E)=65.773 E(BOND)=217.830 E(ANGL)=350.672 | | E(DIHE)=0.000 E(IMPR)=97.901 E(VDW )=-277.642 E(ELEC)=-136.621 | | E(CDIH)=0.616 E(NOE )=52.499 E(PLAN)=15.529 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=897.470 E(kin)=605.386 temperature=299.994 | | Etotal =292.084 grad(E)=65.996 E(BOND)=208.407 E(ANGL)=343.055 | | E(DIHE)=0.000 E(IMPR)=90.625 E(VDW )=-279.788 E(ELEC)=-141.847 | | E(CDIH)=2.376 E(NOE )=53.310 E(PLAN)=15.946 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=11.273 E(kin)=12.105 temperature=5.998 | | Etotal =16.255 grad(E)=1.405 E(BOND)=9.342 E(ANGL)=11.848 | | E(DIHE)=0.000 E(IMPR)=6.594 E(VDW )=5.397 E(ELEC)=5.221 | | E(CDIH)=1.516 E(NOE )=5.876 E(PLAN)=1.808 | ------------------------------------------------------------------------------- --------------- averages for last 15000 steps ----------------------------- | E(kin)+E(total)=903.213 E(kin)=605.136 temperature=299.870 | | Etotal =298.077 grad(E)=65.129 E(BOND)=203.681 E(ANGL)=339.171 | | E(DIHE)=0.000 E(IMPR)=89.204 E(VDW )=-275.105 E(ELEC)=-134.108 | | E(CDIH)=2.807 E(NOE )=56.214 E(PLAN)=16.214 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 15000 steps ----------------------- | E(kin)+E(total)=23.188 E(kin)=14.287 temperature=7.080 | | Etotal =23.538 grad(E)=1.769 E(BOND)=11.786 E(ANGL)=12.728 | | E(DIHE)=0.000 E(IMPR)=7.117 E(VDW )=7.350 E(ELEC)=9.346 | | E(CDIH)=1.778 E(NOE )=7.289 E(PLAN)=2.136 | ------------------------------------------------------------------------------- NBONDS: found 64071 intra-atom interactions NBONDS: found 64102 intra-atom interactions %atoms "A -12 -URI -O2' " and "A -13 -ADE -H5' " only 1.45 A apart NBONDS: found 64065 intra-atom interactions %atoms "A -13 -ADE -HO2'" and "A -14 -ADE -H5' " only 1.50 A apart NBONDS: found 64114 intra-atom interactions NBONDS: found 64092 intra-atom interactions NBONDS: found 64107 intra-atom interactions NBONDS: found 64105 intra-atom interactions NBONDS: found 64150 intra-atom interactions NBONDS: found 64195 intra-atom interactions NBONDS: found 64277 intra-atom interactions NBONDS: found 64309 intra-atom interactions --------------- step= 15250 at 7.62500 ps -------------------------------- | E(kin)+E(total)=891.965 E(kin)=619.214 temperature=306.846 | | Etotal =272.752 grad(E)=66.005 E(BOND)=187.995 E(ANGL)=346.104 | | E(DIHE)=0.000 E(IMPR)=95.477 E(VDW )=-277.720 E(ELEC)=-147.014 | | E(CDIH)=0.954 E(NOE )=49.864 E(PLAN)=17.091 | ------------------------------------------------------------------------------- NBONDS: found 64337 intra-atom interactions NBONDS: found 64377 intra-atom interactions NBONDS: found 64420 intra-atom interactions NBONDS: found 64451 intra-atom interactions NBONDS: found 64502 intra-atom interactions NBONDS: found 64439 intra-atom interactions NBONDS: found 64373 intra-atom interactions --------------- step= 15500 at 7.75000 ps -------------------------------- | E(kin)+E(total)=891.443 E(kin)=599.930 temperature=297.291 | | Etotal =291.513 grad(E)=66.871 E(BOND)=217.228 E(ANGL)=334.650 | | E(DIHE)=0.000 E(IMPR)=94.805 E(VDW )=-290.619 E(ELEC)=-145.709 | | E(CDIH)=0.497 E(NOE )=63.295 E(PLAN)=17.365 | ------------------------------------------------------------------------------- NBONDS: found 64323 intra-atom interactions NBONDS: found 64197 intra-atom interactions NBONDS: found 64072 intra-atom interactions NBONDS: found 63850 intra-atom interactions NBONDS: found 63772 intra-atom interactions NBONDS: found 63721 intra-atom interactions NBONDS: found 63618 intra-atom interactions --------------- step= 15750 at 7.87500 ps -------------------------------- | E(kin)+E(total)=897.780 E(kin)=606.566 temperature=300.579 | | Etotal =291.214 grad(E)=66.421 E(BOND)=201.755 E(ANGL)=351.133 | | E(DIHE)=0.000 E(IMPR)=93.961 E(VDW )=-283.362 E(ELEC)=-140.749 | | E(CDIH)=0.191 E(NOE )=51.122 E(PLAN)=17.164 | ------------------------------------------------------------------------------- NBONDS: found 63616 intra-atom interactions NBONDS: found 63679 intra-atom interactions NBONDS: found 63708 intra-atom interactions NBONDS: found 63749 intra-atom interactions NBONDS: found 63846 intra-atom interactions NBONDS: found 63978 intra-atom interactions --------------- step= 16000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=903.093 E(kin)=610.358 temperature=302.458 | | Etotal =292.735 grad(E)=67.747 E(BOND)=204.435 E(ANGL)=358.678 | | E(DIHE)=0.000 E(IMPR)=90.085 E(VDW )=-282.480 E(ELEC)=-143.737 | | E(CDIH)=1.543 E(NOE )=51.768 E(PLAN)=12.442 | ------------------------------------------------------------------------------- NBONDS: found 64084 intra-atom interactions NBONDS: found 64034 intra-atom interactions NBONDS: found 64064 intra-atom interactions NBONDS: found 64044 intra-atom interactions %atoms "A -12 -URI -O2' " and "A -13 -ADE -H5' " only 1.46 A apart NBONDS: found 64007 intra-atom interactions %atoms "A -12 -URI -O2' " and "A -13 -ADE -H5' " only 1.48 A apart NBONDS: found 63971 intra-atom interactions NBONDS: found 63930 intra-atom interactions NBONDS: found 63923 intra-atom interactions --------------- step= 16250 at 8.12500 ps -------------------------------- | E(kin)+E(total)=910.253 E(kin)=616.983 temperature=305.741 | | Etotal =293.270 grad(E)=66.552 E(BOND)=195.944 E(ANGL)=344.640 | | E(DIHE)=0.000 E(IMPR)=91.195 E(VDW )=-278.518 E(ELEC)=-138.504 | | E(CDIH)=2.133 E(NOE )=60.543 E(PLAN)=15.837 | ------------------------------------------------------------------------------- NBONDS: found 63943 intra-atom interactions NBONDS: found 64053 intra-atom interactions NBONDS: found 64028 intra-atom interactions NBONDS: found 64105 intra-atom interactions NBONDS: found 64108 intra-atom interactions NBONDS: found 64065 intra-atom interactions NBONDS: found 64081 intra-atom interactions --------------- step= 16500 at 8.25000 ps -------------------------------- | E(kin)+E(total)=922.415 E(kin)=603.890 temperature=299.253 | | Etotal =318.526 grad(E)=67.605 E(BOND)=221.458 E(ANGL)=362.256 | | E(DIHE)=0.000 E(IMPR)=95.363 E(VDW )=-277.611 E(ELEC)=-152.822 | | E(CDIH)=0.032 E(NOE )=56.315 E(PLAN)=13.534 | ------------------------------------------------------------------------------- NBONDS: found 64071 intra-atom interactions NBONDS: found 63953 intra-atom interactions %atoms "A -8 -CYT -O2 " and "A -14 -ADE -H62 " only 1.46 A apart NBONDS: found 63905 intra-atom interactions NBONDS: found 63771 intra-atom interactions NBONDS: found 63723 intra-atom interactions %atoms "A -8 -CYT -O2 " and "A -14 -ADE -H62 " only 1.45 A apart NBONDS: found 63679 intra-atom interactions NBONDS: found 63589 intra-atom interactions %atoms "A -8 -CYT -O2 " and "A -14 -ADE -H62 " only 1.48 A apart NBONDS: found 63493 intra-atom interactions %atoms "A -8 -CYT -O2 " and "A -14 -ADE -H62 " only 1.49 A apart NBONDS: found 63423 intra-atom interactions --------------- step= 16750 at 8.37500 ps -------------------------------- | E(kin)+E(total)=892.308 E(kin)=600.095 temperature=297.372 | | Etotal =292.213 grad(E)=66.269 E(BOND)=204.709 E(ANGL)=345.431 | | E(DIHE)=0.000 E(IMPR)=99.036 E(VDW )=-286.939 E(ELEC)=-140.169 | | E(CDIH)=3.730 E(NOE )=50.346 E(PLAN)=16.069 | ------------------------------------------------------------------------------- NBONDS: found 63338 intra-atom interactions %atoms "A -8 -CYT -O2 " and "A -14 -ADE -H62 " only 1.49 A apart NBONDS: found 63338 intra-atom interactions %atoms "A -8 -CYT -O2 " and "A -14 -ADE -H62 " only 1.33 A apart NBONDS: found 63308 intra-atom interactions %atoms "A -8 -CYT -O2 " and "A -14 -ADE -H62 " only 1.48 A apart NBONDS: found 63270 intra-atom interactions %atoms "A -8 -CYT -O2 " and "A -14 -ADE -H62 " only 1.34 A apart NBONDS: found 63263 intra-atom interactions NBONDS: found 63264 intra-atom interactions %atoms "A -8 -CYT -O2 " and "A -14 -ADE -H62 " only 1.48 A apart NBONDS: found 63204 intra-atom interactions %atoms "A -8 -CYT -O2 " and "A -14 -ADE -H62 " only 1.48 A apart NBONDS: found 63201 intra-atom interactions %atoms "A -8 -CYT -O2 " and "A -14 -ADE -H62 " only 1.39 A apart NBONDS: found 63163 intra-atom interactions --------------- step= 17000 at 8.50000 ps -------------------------------- | E(kin)+E(total)=900.260 E(kin)=613.245 temperature=303.889 | | Etotal =287.014 grad(E)=65.684 E(BOND)=200.496 E(ANGL)=339.392 | | E(DIHE)=0.000 E(IMPR)=96.045 E(VDW )=-288.731 E(ELEC)=-142.190 | | E(CDIH)=2.202 E(NOE )=63.764 E(PLAN)=16.036 | ------------------------------------------------------------------------------- %atoms "A -8 -CYT -O2 " and "A -14 -ADE -H62 " only 1.42 A apart NBONDS: found 63147 intra-atom interactions %atoms "A -8 -CYT -O2 " and "A -14 -ADE -H62 " only 1.50 A apart NBONDS: found 63149 intra-atom interactions NBONDS: found 63234 intra-atom interactions NBONDS: found 63165 intra-atom interactions NBONDS: found 63124 intra-atom interactions NBONDS: found 63116 intra-atom interactions NBONDS: found 63110 intra-atom interactions %atoms "A -8 -CYT -O2 " and "A -14 -ADE -H62 " only 1.45 A apart NBONDS: found 63044 intra-atom interactions --------------- step= 17250 at 8.62500 ps -------------------------------- | E(kin)+E(total)=888.451 E(kin)=612.604 temperature=303.571 | | Etotal =275.847 grad(E)=64.698 E(BOND)=188.926 E(ANGL)=348.593 | | E(DIHE)=0.000 E(IMPR)=97.030 E(VDW )=-277.433 E(ELEC)=-147.176 | | E(CDIH)=4.125 E(NOE )=46.530 E(PLAN)=15.252 | ------------------------------------------------------------------------------- NBONDS: found 63003 intra-atom interactions NBONDS: found 62870 intra-atom interactions NBONDS: found 62790 intra-atom interactions NBONDS: found 62596 intra-atom interactions NBONDS: found 62622 intra-atom interactions NBONDS: found 62573 intra-atom interactions NBONDS: found 62519 intra-atom interactions NBONDS: found 62490 intra-atom interactions --------------- step= 17500 at 8.75000 ps -------------------------------- | E(kin)+E(total)=911.528 E(kin)=603.803 temperature=299.210 | | Etotal =307.724 grad(E)=68.677 E(BOND)=206.384 E(ANGL)=364.715 | | E(DIHE)=0.000 E(IMPR)=86.619 E(VDW )=-272.549 E(ELEC)=-144.633 | | E(CDIH)=1.517 E(NOE )=53.174 E(PLAN)=12.498 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=900.799 E(kin)=605.551 temperature=300.076 | | Etotal =295.248 grad(E)=66.897 E(BOND)=208.762 E(ANGL)=347.952 | | E(DIHE)=0.000 E(IMPR)=95.156 E(VDW )=-283.034 E(ELEC)=-144.439 | | E(CDIH)=2.390 E(NOE )=52.755 E(PLAN)=15.706 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=9.364 E(kin)=11.958 temperature=5.926 | | Etotal =14.653 grad(E)=1.327 E(BOND)=9.524 E(ANGL)=11.433 | | E(DIHE)=0.000 E(IMPR)=6.615 E(VDW )=5.968 E(ELEC)=3.938 | | E(CDIH)=1.914 E(NOE )=6.405 E(PLAN)=1.813 | ------------------------------------------------------------------------------- --------------- averages for last 17500 steps ----------------------------- | E(kin)+E(total)=902.868 E(kin)=605.195 temperature=299.900 | | Etotal =297.673 grad(E)=65.381 E(BOND)=204.407 E(ANGL)=340.426 | | E(DIHE)=0.000 E(IMPR)=90.054 E(VDW )=-276.238 E(ELEC)=-135.584 | | E(CDIH)=2.748 E(NOE )=55.719 E(PLAN)=16.141 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 17500 steps ----------------------- | E(kin)+E(total)=21.774 E(kin)=13.978 temperature=6.927 | | Etotal =22.507 grad(E)=1.821 E(BOND)=11.627 E(ANGL)=12.922 | | E(DIHE)=0.000 E(IMPR)=7.349 E(VDW )=7.687 E(ELEC)=9.495 | | E(CDIH)=1.804 E(NOE )=7.271 E(PLAN)=2.100 | ------------------------------------------------------------------------------- NBONDS: found 62382 intra-atom interactions NBONDS: found 62385 intra-atom interactions NBONDS: found 62411 intra-atom interactions NBONDS: found 62398 intra-atom interactions NBONDS: found 62399 intra-atom interactions NBONDS: found 62457 intra-atom interactions NBONDS: found 62543 intra-atom interactions NBONDS: found 62623 intra-atom interactions NBONDS: found 62639 intra-atom interactions --------------- step= 17750 at 8.87500 ps -------------------------------- | E(kin)+E(total)=893.720 E(kin)=601.755 temperature=298.195 | | Etotal =291.965 grad(E)=66.264 E(BOND)=205.348 E(ANGL)=345.714 | | E(DIHE)=0.000 E(IMPR)=90.890 E(VDW )=-264.840 E(ELEC)=-149.351 | | E(CDIH)=1.656 E(NOE )=47.615 E(PLAN)=14.934 | ------------------------------------------------------------------------------- NBONDS: found 62638 intra-atom interactions NBONDS: found 62656 intra-atom interactions NBONDS: found 62637 intra-atom interactions NBONDS: found 62602 intra-atom interactions NBONDS: found 62597 intra-atom interactions NBONDS: found 62552 intra-atom interactions NBONDS: found 62519 intra-atom interactions NBONDS: found 62439 intra-atom interactions NBONDS: found 62426 intra-atom interactions NBONDS: found 62385 intra-atom interactions --------------- step= 18000 at 9.00000 ps -------------------------------- | E(kin)+E(total)=890.845 E(kin)=597.763 temperature=296.217 | | Etotal =293.082 grad(E)=68.779 E(BOND)=216.085 E(ANGL)=327.298 | | E(DIHE)=0.000 E(IMPR)=107.023 E(VDW )=-279.761 E(ELEC)=-145.906 | | E(CDIH)=2.219 E(NOE )=49.760 E(PLAN)=16.365 | ------------------------------------------------------------------------------- NBONDS: found 62328 intra-atom interactions NBONDS: found 62315 intra-atom interactions NBONDS: found 62221 intra-atom interactions NBONDS: found 62201 intra-atom interactions NBONDS: found 62213 intra-atom interactions NBONDS: found 62170 intra-atom interactions NBONDS: found 62156 intra-atom interactions NBONDS: found 62147 intra-atom interactions NBONDS: found 62143 intra-atom interactions NBONDS: found 62186 intra-atom interactions NBONDS: found 62213 intra-atom interactions --------------- step= 18250 at 9.12500 ps -------------------------------- | E(kin)+E(total)=893.304 E(kin)=602.138 temperature=298.385 | | Etotal =291.165 grad(E)=67.080 E(BOND)=219.973 E(ANGL)=350.771 | | E(DIHE)=0.000 E(IMPR)=81.572 E(VDW )=-281.302 E(ELEC)=-145.700 | | E(CDIH)=0.704 E(NOE )=48.823 E(PLAN)=16.323 | ------------------------------------------------------------------------------- NBONDS: found 62270 intra-atom interactions NBONDS: found 62470 intra-atom interactions NBONDS: found 62504 intra-atom interactions NBONDS: found 62538 intra-atom interactions NBONDS: found 62523 intra-atom interactions NBONDS: found 62501 intra-atom interactions NBONDS: found 62462 intra-atom interactions --------------- step= 18500 at 9.25000 ps -------------------------------- | E(kin)+E(total)=894.925 E(kin)=618.895 temperature=306.688 | | Etotal =276.031 grad(E)=68.136 E(BOND)=202.812 E(ANGL)=336.748 | | E(DIHE)=0.000 E(IMPR)=87.787 E(VDW )=-278.524 E(ELEC)=-142.674 | | E(CDIH)=0.665 E(NOE )=55.009 E(PLAN)=14.208 | ------------------------------------------------------------------------------- NBONDS: found 62365 intra-atom interactions NBONDS: found 62343 intra-atom interactions NBONDS: found 62351 intra-atom interactions NBONDS: found 62349 intra-atom interactions NBONDS: found 62337 intra-atom interactions NBONDS: found 62321 intra-atom interactions NBONDS: found 62322 intra-atom interactions NBONDS: found 62307 intra-atom interactions NBONDS: found 62336 intra-atom interactions NBONDS: found 62303 intra-atom interactions --------------- step= 18750 at 9.37500 ps -------------------------------- | E(kin)+E(total)=913.827 E(kin)=606.272 temperature=300.433 | | Etotal =307.555 grad(E)=67.964 E(BOND)=213.900 E(ANGL)=347.711 | | E(DIHE)=0.000 E(IMPR)=90.996 E(VDW )=-280.953 E(ELEC)=-137.716 | | E(CDIH)=0.899 E(NOE )=51.978 E(PLAN)=20.740 | ------------------------------------------------------------------------------- NBONDS: found 62290 intra-atom interactions NBONDS: found 62321 intra-atom interactions NBONDS: found 62306 intra-atom interactions NBONDS: found 62366 intra-atom interactions NBONDS: found 62460 intra-atom interactions NBONDS: found 62538 intra-atom interactions NBONDS: found 62567 intra-atom interactions NBONDS: found 62627 intra-atom interactions %atoms "A -12 -URI -HO2'" and "A -13 -ADE -H5' " only 1.48 A apart NBONDS: found 62634 intra-atom interactions NBONDS: found 62758 intra-atom interactions --------------- step= 19000 at 9.50000 ps -------------------------------- | E(kin)+E(total)=894.487 E(kin)=613.252 temperature=303.892 | | Etotal =281.235 grad(E)=67.811 E(BOND)=218.081 E(ANGL)=338.488 | | E(DIHE)=0.000 E(IMPR)=88.630 E(VDW )=-275.358 E(ELEC)=-159.900 | | E(CDIH)=2.763 E(NOE )=51.336 E(PLAN)=17.195 | ------------------------------------------------------------------------------- NBONDS: found 62764 intra-atom interactions NBONDS: found 62697 intra-atom interactions NBONDS: found 62528 intra-atom interactions NBONDS: found 62264 intra-atom interactions NBONDS: found 62117 intra-atom interactions NBONDS: found 62003 intra-atom interactions NBONDS: found 61829 intra-atom interactions --------------- step= 19250 at 9.62500 ps -------------------------------- | E(kin)+E(total)=894.751 E(kin)=578.855 temperature=286.847 | | Etotal =315.895 grad(E)=67.080 E(BOND)=227.481 E(ANGL)=343.534 | | E(DIHE)=0.000 E(IMPR)=93.804 E(VDW )=-287.923 E(ELEC)=-141.468 | | E(CDIH)=2.077 E(NOE )=61.112 E(PLAN)=17.277 | ------------------------------------------------------------------------------- NBONDS: found 61710 intra-atom interactions NBONDS: found 61671 intra-atom interactions NBONDS: found 61685 intra-atom interactions NBONDS: found 61833 intra-atom interactions NBONDS: found 62036 intra-atom interactions NBONDS: found 62188 intra-atom interactions --------------- step= 19500 at 9.75000 ps -------------------------------- | E(kin)+E(total)=896.767 E(kin)=585.387 temperature=290.084 | | Etotal =311.380 grad(E)=68.695 E(BOND)=225.421 E(ANGL)=341.561 | | E(DIHE)=0.000 E(IMPR)=107.906 E(VDW )=-283.804 E(ELEC)=-150.762 | | E(CDIH)=1.143 E(NOE )=54.367 E(PLAN)=15.548 | ------------------------------------------------------------------------------- NBONDS: found 62232 intra-atom interactions NBONDS: found 62362 intra-atom interactions NBONDS: found 62376 intra-atom interactions %atoms "A -12 -URI -HO2'" and "A -13 -ADE -H5' " only 1.45 A apart NBONDS: found 62405 intra-atom interactions %atoms "A -12 -URI -HO2'" and "A -13 -ADE -H8 " only 1.47 A apart NBONDS: found 62551 intra-atom interactions NBONDS: found 62562 intra-atom interactions --------------- step= 19750 at 9.87500 ps -------------------------------- | E(kin)+E(total)=892.581 E(kin)=615.128 temperature=304.822 | | Etotal =277.453 grad(E)=68.219 E(BOND)=215.257 E(ANGL)=335.045 | | E(DIHE)=0.000 E(IMPR)=94.896 E(VDW )=-287.573 E(ELEC)=-155.666 | | E(CDIH)=1.750 E(NOE )=58.331 E(PLAN)=15.412 | ------------------------------------------------------------------------------- NBONDS: found 62560 intra-atom interactions NBONDS: found 62609 intra-atom interactions NBONDS: found 62595 intra-atom interactions NBONDS: found 62607 intra-atom interactions NBONDS: found 62645 intra-atom interactions NBONDS: found 62693 intra-atom interactions NBONDS: found 62708 intra-atom interactions --------------- step= 20000 at 10.00000 ps -------------------------------- | E(kin)+E(total)=895.418 E(kin)=593.509 temperature=294.108 | | Etotal =301.909 grad(E)=68.810 E(BOND)=219.049 E(ANGL)=346.727 | | E(DIHE)=0.000 E(IMPR)=92.858 E(VDW )=-287.182 E(ELEC)=-146.798 | | E(CDIH)=5.067 E(NOE )=57.210 E(PLAN)=14.978 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=899.476 E(kin)=605.533 temperature=300.067 | | Etotal =293.943 grad(E)=67.601 E(BOND)=213.529 E(ANGL)=342.508 | | E(DIHE)=0.000 E(IMPR)=94.245 E(VDW )=-279.555 E(ELEC)=-147.203 | | E(CDIH)=2.468 E(NOE )=51.597 E(PLAN)=16.353 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=10.404 E(kin)=12.691 temperature=6.289 | | Etotal =15.939 grad(E)=1.473 E(BOND)=9.677 E(ANGL)=11.739 | | E(DIHE)=0.000 E(IMPR)=7.073 E(VDW )=4.762 E(ELEC)=6.297 | | E(CDIH)=1.676 E(NOE )=5.625 E(PLAN)=2.307 | ------------------------------------------------------------------------------- --------------- averages for last 20000 steps ----------------------------- | E(kin)+E(total)=902.444 E(kin)=605.237 temperature=299.921 | | Etotal =297.207 grad(E)=65.659 E(BOND)=205.547 E(ANGL)=340.686 | | E(DIHE)=0.000 E(IMPR)=90.578 E(VDW )=-276.652 E(ELEC)=-137.036 | | E(CDIH)=2.713 E(NOE )=55.204 E(PLAN)=16.168 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 20000 steps ----------------------- | E(kin)+E(total)=20.728 E(kin)=13.824 temperature=6.851 | | Etotal =21.829 grad(E)=1.927 E(BOND)=11.794 E(ANGL)=12.798 | | E(DIHE)=0.000 E(IMPR)=7.445 E(VDW )=7.466 E(ELEC)=9.930 | | E(CDIH)=1.791 E(NOE )=7.216 E(PLAN)=2.128 | ------------------------------------------------------------------------------- NBONDS: found 62772 intra-atom interactions %atoms "A -11 -ADE -HO2'" and "A -12 -URI -H5' " only 1.47 A apart NBONDS: found 62805 intra-atom interactions NBONDS: found 62867 intra-atom interactions NBONDS: found 62867 intra-atom interactions NBONDS: found 62919 intra-atom interactions NBONDS: found 62922 intra-atom interactions NBONDS: found 62947 intra-atom interactions NBONDS: found 62891 intra-atom interactions --------------- step= 20250 at 10.12500 ps -------------------------------- | E(kin)+E(total)=899.472 E(kin)=591.633 temperature=293.179 | | Etotal =307.839 grad(E)=67.523 E(BOND)=220.482 E(ANGL)=348.525 | | E(DIHE)=0.000 E(IMPR)=106.675 E(VDW )=-283.992 E(ELEC)=-151.174 | | E(CDIH)=1.473 E(NOE )=48.311 E(PLAN)=17.539 | ------------------------------------------------------------------------------- NBONDS: found 62827 intra-atom interactions NBONDS: found 62770 intra-atom interactions NBONDS: found 62740 intra-atom interactions NBONDS: found 62685 intra-atom interactions NBONDS: found 62628 intra-atom interactions NBONDS: found 62570 intra-atom interactions NBONDS: found 62605 intra-atom interactions NBONDS: found 62612 intra-atom interactions --------------- step= 20500 at 10.25000 ps -------------------------------- | E(kin)+E(total)=891.257 E(kin)=626.835 temperature=310.623 | | Etotal =264.422 grad(E)=63.805 E(BOND)=207.798 E(ANGL)=330.130 | | E(DIHE)=0.000 E(IMPR)=87.719 E(VDW )=-281.042 E(ELEC)=-149.717 | | E(CDIH)=0.620 E(NOE )=52.067 E(PLAN)=16.846 | ------------------------------------------------------------------------------- NBONDS: found 62592 intra-atom interactions NBONDS: found 62676 intra-atom interactions NBONDS: found 62684 intra-atom interactions NBONDS: found 62797 intra-atom interactions NBONDS: found 62887 intra-atom interactions NBONDS: found 62898 intra-atom interactions NBONDS: found 62894 intra-atom interactions NBONDS: found 62897 intra-atom interactions --------------- step= 20750 at 10.37500 ps -------------------------------- | E(kin)+E(total)=893.003 E(kin)=608.651 temperature=301.612 | | Etotal =284.351 grad(E)=69.357 E(BOND)=220.152 E(ANGL)=333.196 | | E(DIHE)=0.000 E(IMPR)=93.229 E(VDW )=-282.533 E(ELEC)=-150.809 | | E(CDIH)=3.129 E(NOE )=50.499 E(PLAN)=17.488 | ------------------------------------------------------------------------------- NBONDS: found 62930 intra-atom interactions NBONDS: found 62997 intra-atom interactions NBONDS: found 62990 intra-atom interactions NBONDS: found 63055 intra-atom interactions %atoms "A -12 -URI -HO2'" and "A -13 -ADE -H5' " only 1.47 A apart NBONDS: found 63012 intra-atom interactions NBONDS: found 62945 intra-atom interactions NBONDS: found 62921 intra-atom interactions NBONDS: found 62858 intra-atom interactions NBONDS: found 62812 intra-atom interactions --------------- step= 21000 at 10.50000 ps -------------------------------- | E(kin)+E(total)=891.406 E(kin)=619.520 temperature=306.998 | | Etotal =271.886 grad(E)=66.080 E(BOND)=213.964 E(ANGL)=332.172 | | E(DIHE)=0.000 E(IMPR)=87.696 E(VDW )=-282.208 E(ELEC)=-148.878 | | E(CDIH)=2.383 E(NOE )=49.053 E(PLAN)=17.704 | ------------------------------------------------------------------------------- NBONDS: found 62756 intra-atom interactions NBONDS: found 62684 intra-atom interactions NBONDS: found 62738 intra-atom interactions NBONDS: found 62738 intra-atom interactions NBONDS: found 62821 intra-atom interactions NBONDS: found 62912 intra-atom interactions NBONDS: found 62961 intra-atom interactions NBONDS: found 63034 intra-atom interactions --------------- step= 21250 at 10.62500 ps -------------------------------- | E(kin)+E(total)=877.929 E(kin)=562.159 temperature=278.573 | | Etotal =315.770 grad(E)=71.904 E(BOND)=222.607 E(ANGL)=341.998 | | E(DIHE)=0.000 E(IMPR)=113.240 E(VDW )=-282.481 E(ELEC)=-151.353 | | E(CDIH)=0.584 E(NOE )=56.606 E(PLAN)=14.568 | ------------------------------------------------------------------------------- NBONDS: found 63079 intra-atom interactions NBONDS: found 63103 intra-atom interactions NBONDS: found 63109 intra-atom interactions NBONDS: found 63129 intra-atom interactions NBONDS: found 63113 intra-atom interactions NBONDS: found 63026 intra-atom interactions NBONDS: found 62958 intra-atom interactions NBONDS: found 62895 intra-atom interactions --------------- step= 21500 at 10.75000 ps -------------------------------- | E(kin)+E(total)=896.666 E(kin)=609.878 temperature=302.220 | | Etotal =286.789 grad(E)=65.716 E(BOND)=220.821 E(ANGL)=334.911 | | E(DIHE)=0.000 E(IMPR)=95.570 E(VDW )=-285.268 E(ELEC)=-143.575 | | E(CDIH)=1.892 E(NOE )=49.471 E(PLAN)=12.966 | ------------------------------------------------------------------------------- NBONDS: found 62813 intra-atom interactions NBONDS: found 62841 intra-atom interactions NBONDS: found 62839 intra-atom interactions NBONDS: found 62951 intra-atom interactions NBONDS: found 62977 intra-atom interactions NBONDS: found 63030 intra-atom interactions --------------- step= 21750 at 10.87500 ps -------------------------------- | E(kin)+E(total)=875.679 E(kin)=602.998 temperature=298.811 | | Etotal =272.681 grad(E)=68.067 E(BOND)=213.784 E(ANGL)=341.459 | | E(DIHE)=0.000 E(IMPR)=82.534 E(VDW )=-283.494 E(ELEC)=-148.341 | | E(CDIH)=0.867 E(NOE )=50.173 E(PLAN)=15.698 | ------------------------------------------------------------------------------- NBONDS: found 63141 intra-atom interactions NBONDS: found 63148 intra-atom interactions NBONDS: found 63235 intra-atom interactions NBONDS: found 63291 intra-atom interactions NBONDS: found 63338 intra-atom interactions NBONDS: found 63308 intra-atom interactions NBONDS: found 63206 intra-atom interactions --------------- step= 22000 at 11.00000 ps -------------------------------- | E(kin)+E(total)=902.252 E(kin)=566.449 temperature=280.699 | | Etotal =335.802 grad(E)=69.167 E(BOND)=235.957 E(ANGL)=357.854 | | E(DIHE)=0.000 E(IMPR)=93.931 E(VDW )=-286.719 E(ELEC)=-140.537 | | E(CDIH)=1.657 E(NOE )=58.441 E(PLAN)=15.219 | ------------------------------------------------------------------------------- NBONDS: found 63194 intra-atom interactions NBONDS: found 63051 intra-atom interactions NBONDS: found 63039 intra-atom interactions NBONDS: found 62991 intra-atom interactions NBONDS: found 62977 intra-atom interactions NBONDS: found 62975 intra-atom interactions NBONDS: found 62895 intra-atom interactions NBONDS: found 62774 intra-atom interactions --------------- step= 22250 at 11.12500 ps -------------------------------- | E(kin)+E(total)=896.181 E(kin)=602.130 temperature=298.381 | | Etotal =294.050 grad(E)=66.875 E(BOND)=211.912 E(ANGL)=344.201 | | E(DIHE)=0.000 E(IMPR)=95.136 E(VDW )=-285.281 E(ELEC)=-147.471 | | E(CDIH)=0.262 E(NOE )=58.858 E(PLAN)=16.432 | ------------------------------------------------------------------------------- NBONDS: found 62802 intra-atom interactions NBONDS: found 62765 intra-atom interactions NBONDS: found 62788 intra-atom interactions NBONDS: found 62785 intra-atom interactions NBONDS: found 62751 intra-atom interactions NBONDS: found 62744 intra-atom interactions NBONDS: found 62752 intra-atom interactions --------------- step= 22500 at 11.25000 ps -------------------------------- | E(kin)+E(total)=912.109 E(kin)=612.672 temperature=303.605 | | Etotal =299.438 grad(E)=69.193 E(BOND)=222.633 E(ANGL)=349.055 | | E(DIHE)=0.000 E(IMPR)=79.984 E(VDW )=-286.280 E(ELEC)=-141.726 | | E(CDIH)=1.140 E(NOE )=58.127 E(PLAN)=16.505 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=898.553 E(kin)=605.426 temperature=300.014 | | Etotal =293.126 grad(E)=67.943 E(BOND)=220.618 E(ANGL)=339.918 | | E(DIHE)=0.000 E(IMPR)=92.919 E(VDW )=-281.958 E(ELEC)=-147.500 | | E(CDIH)=2.247 E(NOE )=50.908 E(PLAN)=15.974 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=10.382 E(kin)=12.717 temperature=6.302 | | Etotal =15.971 grad(E)=1.397 E(BOND)=10.016 E(ANGL)=11.583 | | E(DIHE)=0.000 E(IMPR)=6.384 E(VDW )=4.149 E(ELEC)=4.778 | | E(CDIH)=1.462 E(NOE )=6.050 E(PLAN)=1.776 | ------------------------------------------------------------------------------- --------------- averages for last 22500 steps ----------------------------- | E(kin)+E(total)=902.012 E(kin)=605.258 temperature=299.931 | | Etotal =296.753 grad(E)=65.913 E(BOND)=207.222 E(ANGL)=340.601 | | E(DIHE)=0.000 E(IMPR)=90.838 E(VDW )=-277.242 E(ELEC)=-138.199 | | E(CDIH)=2.661 E(NOE )=54.727 E(PLAN)=16.146 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 22500 steps ----------------------- | E(kin)+E(total)=19.884 E(kin)=13.706 temperature=6.792 | | Etotal =21.297 grad(E)=2.008 E(BOND)=12.539 E(ANGL)=12.671 | | E(DIHE)=0.000 E(IMPR)=7.371 E(VDW )=7.365 E(ELEC)=10.050 | | E(CDIH)=1.763 E(NOE )=7.223 E(PLAN)=2.093 | ------------------------------------------------------------------------------- NBONDS: found 62744 intra-atom interactions NBONDS: found 62832 intra-atom interactions NBONDS: found 62885 intra-atom interactions NBONDS: found 62919 intra-atom interactions NBONDS: found 62921 intra-atom interactions NBONDS: found 62893 intra-atom interactions NBONDS: found 62891 intra-atom interactions NBONDS: found 62921 intra-atom interactions NBONDS: found 62978 intra-atom interactions --------------- step= 22750 at 11.37500 ps -------------------------------- | E(kin)+E(total)=895.990 E(kin)=596.863 temperature=295.771 | | Etotal =299.126 grad(E)=66.598 E(BOND)=219.554 E(ANGL)=343.891 | | E(DIHE)=0.000 E(IMPR)=101.940 E(VDW )=-289.125 E(ELEC)=-145.992 | | E(CDIH)=1.326 E(NOE )=53.889 E(PLAN)=13.645 | ------------------------------------------------------------------------------- NBONDS: found 62953 intra-atom interactions NBONDS: found 62952 intra-atom interactions NBONDS: found 62933 intra-atom interactions NBONDS: found 62909 intra-atom interactions NBONDS: found 62885 intra-atom interactions %atoms "A -8 -CYT -HO2'" and "A -9 -URI -H5' " only 1.48 A apart NBONDS: found 62882 intra-atom interactions NBONDS: found 62896 intra-atom interactions NBONDS: found 62904 intra-atom interactions --------------- step= 23000 at 11.50000 ps -------------------------------- | E(kin)+E(total)=894.096 E(kin)=621.857 temperature=308.156 | | Etotal =272.239 grad(E)=66.133 E(BOND)=217.407 E(ANGL)=332.519 | | E(DIHE)=0.000 E(IMPR)=85.385 E(VDW )=-281.844 E(ELEC)=-150.404 | | E(CDIH)=0.914 E(NOE )=53.237 E(PLAN)=15.025 | ------------------------------------------------------------------------------- %atoms "A -12 -URI -HO2'" and "A -13 -ADE -H5' " only 1.49 A apart NBONDS: found 62925 intra-atom interactions NBONDS: found 62947 intra-atom interactions NBONDS: found 63001 intra-atom interactions NBONDS: found 62918 intra-atom interactions NBONDS: found 62853 intra-atom interactions NBONDS: found 62821 intra-atom interactions NBONDS: found 62832 intra-atom interactions NBONDS: found 62841 intra-atom interactions --------------- step= 23250 at 11.62500 ps -------------------------------- | E(kin)+E(total)=897.626 E(kin)=618.290 temperature=306.389 | | Etotal =279.335 grad(E)=66.241 E(BOND)=208.822 E(ANGL)=340.551 | | E(DIHE)=0.000 E(IMPR)=79.958 E(VDW )=-274.932 E(ELEC)=-147.504 | | E(CDIH)=1.171 E(NOE )=54.718 E(PLAN)=16.551 | ------------------------------------------------------------------------------- NBONDS: found 62821 intra-atom interactions NBONDS: found 62768 intra-atom interactions NBONDS: found 62711 intra-atom interactions NBONDS: found 62581 intra-atom interactions NBONDS: found 62481 intra-atom interactions --------------- step= 23500 at 11.75000 ps -------------------------------- | E(kin)+E(total)=890.560 E(kin)=612.427 temperature=303.483 | | Etotal =278.133 grad(E)=66.638 E(BOND)=207.598 E(ANGL)=342.335 | | E(DIHE)=0.000 E(IMPR)=82.665 E(VDW )=-276.474 E(ELEC)=-145.557 | | E(CDIH)=0.432 E(NOE )=51.196 E(PLAN)=15.937 | ------------------------------------------------------------------------------- NBONDS: found 62511 intra-atom interactions NBONDS: found 62477 intra-atom interactions NBONDS: found 62466 intra-atom interactions NBONDS: found 62472 intra-atom interactions NBONDS: found 62498 intra-atom interactions NBONDS: found 62589 intra-atom interactions NBONDS: found 62603 intra-atom interactions NBONDS: found 62695 intra-atom interactions --------------- step= 23750 at 11.87500 ps -------------------------------- | E(kin)+E(total)=903.493 E(kin)=609.233 temperature=301.901 | | Etotal =294.259 grad(E)=68.087 E(BOND)=236.314 E(ANGL)=339.325 | | E(DIHE)=0.000 E(IMPR)=85.015 E(VDW )=-280.305 E(ELEC)=-153.956 | | E(CDIH)=5.462 E(NOE )=46.243 E(PLAN)=16.162 | ------------------------------------------------------------------------------- NBONDS: found 62724 intra-atom interactions NBONDS: found 62733 intra-atom interactions NBONDS: found 62752 intra-atom interactions NBONDS: found 62722 intra-atom interactions %atoms "A -13 -ADE -HO2'" and "A -14 -ADE -H5' " only 1.49 A apart NBONDS: found 62689 intra-atom interactions NBONDS: found 62636 intra-atom interactions --------------- step= 24000 at 12.00000 ps -------------------------------- | E(kin)+E(total)=904.339 E(kin)=608.279 temperature=301.428 | | Etotal =296.060 grad(E)=67.752 E(BOND)=226.006 E(ANGL)=344.855 | | E(DIHE)=0.000 E(IMPR)=84.042 E(VDW )=-278.436 E(ELEC)=-152.805 | | E(CDIH)=1.801 E(NOE )=55.290 E(PLAN)=15.308 | ------------------------------------------------------------------------------- NBONDS: found 62619 intra-atom interactions NBONDS: found 62575 intra-atom interactions NBONDS: found 62599 intra-atom interactions NBONDS: found 62660 intra-atom interactions NBONDS: found 62688 intra-atom interactions NBONDS: found 62674 intra-atom interactions NBONDS: found 62639 intra-atom interactions --------------- step= 24250 at 12.12500 ps -------------------------------- | E(kin)+E(total)=897.061 E(kin)=590.347 temperature=292.542 | | Etotal =306.714 grad(E)=69.840 E(BOND)=232.312 E(ANGL)=346.218 | | E(DIHE)=0.000 E(IMPR)=94.975 E(VDW )=-288.217 E(ELEC)=-147.283 | | E(CDIH)=4.285 E(NOE )=48.821 E(PLAN)=15.603 | ------------------------------------------------------------------------------- NBONDS: found 62645 intra-atom interactions NBONDS: found 62633 intra-atom interactions NBONDS: found 62654 intra-atom interactions NBONDS: found 62688 intra-atom interactions NBONDS: found 62717 intra-atom interactions NBONDS: found 62721 intra-atom interactions --------------- step= 24500 at 12.25000 ps -------------------------------- | E(kin)+E(total)=912.029 E(kin)=596.942 temperature=295.810 | | Etotal =315.087 grad(E)=68.214 E(BOND)=216.512 E(ANGL)=366.607 | | E(DIHE)=0.000 E(IMPR)=96.621 E(VDW )=-283.380 E(ELEC)=-148.037 | | E(CDIH)=0.882 E(NOE )=49.574 E(PLAN)=16.308 | ------------------------------------------------------------------------------- NBONDS: found 62681 intra-atom interactions NBONDS: found 62599 intra-atom interactions NBONDS: found 62467 intra-atom interactions NBONDS: found 62350 intra-atom interactions NBONDS: found 62319 intra-atom interactions NBONDS: found 62339 intra-atom interactions NBONDS: found 62368 intra-atom interactions NBONDS: found 62332 intra-atom interactions --------------- step= 24750 at 12.37500 ps -------------------------------- | E(kin)+E(total)=893.930 E(kin)=605.332 temperature=299.968 | | Etotal =288.598 grad(E)=69.598 E(BOND)=231.302 E(ANGL)=334.747 | | E(DIHE)=0.000 E(IMPR)=86.793 E(VDW )=-283.872 E(ELEC)=-149.115 | | E(CDIH)=1.857 E(NOE )=47.636 E(PLAN)=19.249 | ------------------------------------------------------------------------------- NBONDS: found 62377 intra-atom interactions NBONDS: found 62457 intra-atom interactions NBONDS: found 62517 intra-atom interactions NBONDS: found 62515 intra-atom interactions NBONDS: found 62547 intra-atom interactions NBONDS: found 62611 intra-atom interactions NBONDS: found 62630 intra-atom interactions --------------- step= 25000 at 12.50000 ps -------------------------------- | E(kin)+E(total)=912.201 E(kin)=564.582 temperature=279.774 | | Etotal =347.618 grad(E)=71.775 E(BOND)=218.244 E(ANGL)=370.216 | | E(DIHE)=0.000 E(IMPR)=103.279 E(VDW )=-274.783 E(ELEC)=-152.775 | | E(CDIH)=1.178 E(NOE )=64.226 E(PLAN)=18.033 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=899.308 E(kin)=605.470 temperature=300.036 | | Etotal =293.838 grad(E)=67.843 E(BOND)=219.547 E(ANGL)=344.239 | | E(DIHE)=0.000 E(IMPR)=92.012 E(VDW )=-281.969 E(ELEC)=-149.007 | | E(CDIH)=2.202 E(NOE )=50.527 E(PLAN)=16.285 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=7.604 E(kin)=12.266 temperature=6.078 | | Etotal =14.100 grad(E)=1.522 E(BOND)=10.620 E(ANGL)=11.066 | | E(DIHE)=0.000 E(IMPR)=6.474 E(VDW )=3.982 E(ELEC)=4.077 | | E(CDIH)=1.411 E(NOE )=5.385 E(PLAN)=1.817 | ------------------------------------------------------------------------------- --------------- averages for last 25000 steps ----------------------------- | E(kin)+E(total)=901.741 E(kin)=605.280 temperature=299.941 | | Etotal =296.462 grad(E)=66.106 E(BOND)=208.454 E(ANGL)=340.965 | | E(DIHE)=0.000 E(IMPR)=90.956 E(VDW )=-277.715 E(ELEC)=-139.280 | | E(CDIH)=2.615 E(NOE )=54.307 E(PLAN)=16.160 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 25000 steps ----------------------- | E(kin)+E(total)=19.034 E(kin)=13.569 temperature=6.724 | | Etotal =20.709 grad(E)=2.048 E(BOND)=12.901 E(ANGL)=12.568 | | E(DIHE)=0.000 E(IMPR)=7.295 E(VDW )=7.240 E(ELEC)=10.153 | | E(CDIH)=1.737 E(NOE )=7.173 E(PLAN)=2.068 | ------------------------------------------------------------------------------- %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -H5' " only 1.47 A apart NBONDS: found 62645 intra-atom interactions NBONDS: found 62632 intra-atom interactions NBONDS: found 62643 intra-atom interactions NBONDS: found 62711 intra-atom interactions NBONDS: found 62643 intra-atom interactions NBONDS: found 62627 intra-atom interactions NBONDS: found 62560 intra-atom interactions --------------- step= 25250 at 12.62500 ps -------------------------------- | E(kin)+E(total)=895.660 E(kin)=584.409 temperature=289.599 | | Etotal =311.252 grad(E)=68.782 E(BOND)=232.719 E(ANGL)=340.433 | | E(DIHE)=0.000 E(IMPR)=100.354 E(VDW )=-287.848 E(ELEC)=-146.138 | | E(CDIH)=1.191 E(NOE )=54.538 E(PLAN)=16.002 | ------------------------------------------------------------------------------- NBONDS: found 62525 intra-atom interactions NBONDS: found 62516 intra-atom interactions NBONDS: found 62550 intra-atom interactions NBONDS: found 62575 intra-atom interactions NBONDS: found 62648 intra-atom interactions NBONDS: found 62732 intra-atom interactions NBONDS: found 62765 intra-atom interactions --------------- step= 25500 at 12.75000 ps -------------------------------- | E(kin)+E(total)=896.703 E(kin)=582.408 temperature=288.608 | | Etotal =314.295 grad(E)=69.782 E(BOND)=238.041 E(ANGL)=343.315 | | E(DIHE)=0.000 E(IMPR)=90.064 E(VDW )=-285.417 E(ELEC)=-144.565 | | E(CDIH)=2.746 E(NOE )=56.161 E(PLAN)=13.950 | ------------------------------------------------------------------------------- NBONDS: found 62892 intra-atom interactions NBONDS: found 62959 intra-atom interactions NBONDS: found 62962 intra-atom interactions NBONDS: found 63017 intra-atom interactions NBONDS: found 63013 intra-atom interactions %atoms "A -8 -CYT -O5' " and "A -8 -CYT -H6 " only 1.50 A apart NBONDS: found 63040 intra-atom interactions NBONDS: found 62979 intra-atom interactions --------------- step= 25750 at 12.87500 ps -------------------------------- | E(kin)+E(total)=889.142 E(kin)=627.481 temperature=310.943 | | Etotal =261.661 grad(E)=67.952 E(BOND)=221.103 E(ANGL)=320.358 | | E(DIHE)=0.000 E(IMPR)=85.001 E(VDW )=-269.714 E(ELEC)=-153.950 | | E(CDIH)=0.718 E(NOE )=41.914 E(PLAN)=16.233 | ------------------------------------------------------------------------------- NBONDS: found 62978 intra-atom interactions NBONDS: found 63038 intra-atom interactions NBONDS: found 63119 intra-atom interactions NBONDS: found 63161 intra-atom interactions NBONDS: found 63207 intra-atom interactions NBONDS: found 63251 intra-atom interactions NBONDS: found 63298 intra-atom interactions --------------- step= 26000 at 13.00000 ps -------------------------------- | E(kin)+E(total)=900.142 E(kin)=623.321 temperature=308.882 | | Etotal =276.822 grad(E)=66.125 E(BOND)=226.578 E(ANGL)=330.677 | | E(DIHE)=0.000 E(IMPR)=82.585 E(VDW )=-286.250 E(ELEC)=-144.792 | | E(CDIH)=1.386 E(NOE )=53.423 E(PLAN)=13.215 | ------------------------------------------------------------------------------- NBONDS: found 63289 intra-atom interactions NBONDS: found 63303 intra-atom interactions NBONDS: found 63329 intra-atom interactions NBONDS: found 63345 intra-atom interactions NBONDS: found 63317 intra-atom interactions --------------- step= 26250 at 13.12500 ps -------------------------------- | E(kin)+E(total)=900.687 E(kin)=603.093 temperature=298.858 | | Etotal =297.595 grad(E)=69.498 E(BOND)=217.362 E(ANGL)=352.807 | | E(DIHE)=0.000 E(IMPR)=92.196 E(VDW )=-286.680 E(ELEC)=-149.198 | | E(CDIH)=2.865 E(NOE )=55.090 E(PLAN)=13.151 | ------------------------------------------------------------------------------- NBONDS: found 63334 intra-atom interactions NBONDS: found 63298 intra-atom interactions NBONDS: found 63242 intra-atom interactions NBONDS: found 63239 intra-atom interactions NBONDS: found 63275 intra-atom interactions NBONDS: found 63262 intra-atom interactions --------------- step= 26500 at 13.25000 ps -------------------------------- | E(kin)+E(total)=897.161 E(kin)=614.846 temperature=304.682 | | Etotal =282.315 grad(E)=69.201 E(BOND)=229.554 E(ANGL)=331.755 | | E(DIHE)=0.000 E(IMPR)=78.395 E(VDW )=-279.828 E(ELEC)=-136.483 | | E(CDIH)=3.685 E(NOE )=42.041 E(PLAN)=13.197 | ------------------------------------------------------------------------------- NBONDS: found 63280 intra-atom interactions NBONDS: found 63302 intra-atom interactions NBONDS: found 63283 intra-atom interactions NBONDS: found 63220 intra-atom interactions NBONDS: found 63208 intra-atom interactions NBONDS: found 63215 intra-atom interactions NBONDS: found 63190 intra-atom interactions --------------- step= 26750 at 13.37500 ps -------------------------------- | E(kin)+E(total)=887.482 E(kin)=612.416 temperature=303.478 | | Etotal =275.066 grad(E)=68.881 E(BOND)=203.477 E(ANGL)=329.243 | | E(DIHE)=0.000 E(IMPR)=103.319 E(VDW )=-283.426 E(ELEC)=-142.680 | | E(CDIH)=1.735 E(NOE )=47.173 E(PLAN)=16.225 | ------------------------------------------------------------------------------- NBONDS: found 63182 intra-atom interactions NBONDS: found 63155 intra-atom interactions NBONDS: found 63123 intra-atom interactions NBONDS: found 63121 intra-atom interactions NBONDS: found 63085 intra-atom interactions NBONDS: found 63113 intra-atom interactions NBONDS: found 63076 intra-atom interactions --------------- step= 27000 at 13.50000 ps -------------------------------- | E(kin)+E(total)=913.081 E(kin)=596.821 temperature=295.750 | | Etotal =316.260 grad(E)=70.255 E(BOND)=216.818 E(ANGL)=342.872 | | E(DIHE)=0.000 E(IMPR)=111.050 E(VDW )=-283.313 E(ELEC)=-147.024 | | E(CDIH)=3.784 E(NOE )=54.229 E(PLAN)=17.843 | ------------------------------------------------------------------------------- NBONDS: found 63046 intra-atom interactions NBONDS: found 63010 intra-atom interactions NBONDS: found 62941 intra-atom interactions NBONDS: found 62923 intra-atom interactions NBONDS: found 62909 intra-atom interactions %atoms "A -12 -URI -HO2'" and "A -13 -ADE -H5' " only 1.43 A apart NBONDS: found 62887 intra-atom interactions NBONDS: found 62865 intra-atom interactions NBONDS: found 62883 intra-atom interactions --------------- step= 27250 at 13.62500 ps -------------------------------- | E(kin)+E(total)=898.886 E(kin)=591.720 temperature=293.222 | | Etotal =307.165 grad(E)=69.602 E(BOND)=229.052 E(ANGL)=342.658 | | E(DIHE)=0.000 E(IMPR)=100.731 E(VDW )=-286.876 E(ELEC)=-141.916 | | E(CDIH)=0.394 E(NOE )=48.689 E(PLAN)=14.432 | ------------------------------------------------------------------------------- NBONDS: found 62930 intra-atom interactions NBONDS: found 62970 intra-atom interactions NBONDS: found 63051 intra-atom interactions NBONDS: found 63091 intra-atom interactions NBONDS: found 63064 intra-atom interactions NBONDS: found 63067 intra-atom interactions NBONDS: found 63058 intra-atom interactions --------------- step= 27500 at 13.75000 ps -------------------------------- | E(kin)+E(total)=901.029 E(kin)=585.421 temperature=290.101 | | Etotal =315.609 grad(E)=71.882 E(BOND)=256.725 E(ANGL)=336.590 | | E(DIHE)=0.000 E(IMPR)=90.686 E(VDW )=-288.210 E(ELEC)=-144.379 | | E(CDIH)=2.383 E(NOE )=43.789 E(PLAN)=18.024 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=899.167 E(kin)=605.535 temperature=300.068 | | Etotal =293.632 grad(E)=68.510 E(BOND)=220.909 E(ANGL)=341.195 | | E(DIHE)=0.000 E(IMPR)=94.391 E(VDW )=-283.885 E(ELEC)=-146.490 | | E(CDIH)=2.266 E(NOE )=49.823 E(PLAN)=15.424 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=7.768 E(kin)=12.264 temperature=6.077 | | Etotal =14.046 grad(E)=1.408 E(BOND)=9.518 E(ANGL)=10.814 | | E(DIHE)=0.000 E(IMPR)=6.793 E(VDW )=5.189 E(ELEC)=3.913 | | E(CDIH)=1.470 E(NOE )=5.778 E(PLAN)=2.079 | ------------------------------------------------------------------------------- --------------- averages for last 27500 steps ----------------------------- | E(kin)+E(total)=901.507 E(kin)=605.303 temperature=299.953 | | Etotal =296.205 grad(E)=66.324 E(BOND)=209.586 E(ANGL)=340.986 | | E(DIHE)=0.000 E(IMPR)=91.268 E(VDW )=-278.276 E(ELEC)=-139.935 | | E(CDIH)=2.583 E(NOE )=53.899 E(PLAN)=16.093 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 27500 steps ----------------------- | E(kin)+E(total)=18.313 E(kin)=13.456 temperature=6.668 | | Etotal =20.210 grad(E)=2.115 E(BOND)=13.129 E(ANGL)=12.419 | | E(DIHE)=0.000 E(IMPR)=7.318 E(VDW )=7.297 E(ELEC)=9.970 | | E(CDIH)=1.717 E(NOE )=7.174 E(PLAN)=2.079 | ------------------------------------------------------------------------------- %atoms "A -12 -URI -HO2'" and "A -13 -ADE -H5' " only 1.45 A apart NBONDS: found 62988 intra-atom interactions NBONDS: found 62892 intra-atom interactions NBONDS: found 62834 intra-atom interactions NBONDS: found 62812 intra-atom interactions NBONDS: found 62845 intra-atom interactions NBONDS: found 62814 intra-atom interactions NBONDS: found 62758 intra-atom interactions NBONDS: found 62775 intra-atom interactions --------------- step= 27750 at 13.87500 ps -------------------------------- | E(kin)+E(total)=918.394 E(kin)=619.295 temperature=306.887 | | Etotal =299.099 grad(E)=68.768 E(BOND)=213.642 E(ANGL)=347.844 | | E(DIHE)=0.000 E(IMPR)=92.850 E(VDW )=-283.978 E(ELEC)=-137.368 | | E(CDIH)=4.259 E(NOE )=46.476 E(PLAN)=15.375 | ------------------------------------------------------------------------------- NBONDS: found 62804 intra-atom interactions NBONDS: found 62844 intra-atom interactions NBONDS: found 62936 intra-atom interactions NBONDS: found 63003 intra-atom interactions NBONDS: found 63029 intra-atom interactions NBONDS: found 63023 intra-atom interactions NBONDS: found 63061 intra-atom interactions NBONDS: found 63006 intra-atom interactions --------------- step= 28000 at 14.00000 ps -------------------------------- | E(kin)+E(total)=899.021 E(kin)=606.230 temperature=300.412 | | Etotal =292.792 grad(E)=69.398 E(BOND)=229.828 E(ANGL)=341.086 | | E(DIHE)=0.000 E(IMPR)=84.798 E(VDW )=-279.455 E(ELEC)=-151.329 | | E(CDIH)=0.898 E(NOE )=47.813 E(PLAN)=19.154 | ------------------------------------------------------------------------------- NBONDS: found 62924 intra-atom interactions NBONDS: found 62778 intra-atom interactions NBONDS: found 62706 intra-atom interactions NBONDS: found 62669 intra-atom interactions NBONDS: found 62635 intra-atom interactions NBONDS: found 62636 intra-atom interactions NBONDS: found 62708 intra-atom interactions --------------- step= 28250 at 14.12500 ps -------------------------------- | E(kin)+E(total)=902.023 E(kin)=619.789 temperature=307.132 | | Etotal =282.233 grad(E)=70.652 E(BOND)=220.677 E(ANGL)=328.228 | | E(DIHE)=0.000 E(IMPR)=92.865 E(VDW )=-282.817 E(ELEC)=-147.383 | | E(CDIH)=1.569 E(NOE )=55.904 E(PLAN)=13.191 | ------------------------------------------------------------------------------- NBONDS: found 62769 intra-atom interactions NBONDS: found 62826 intra-atom interactions NBONDS: found 62876 intra-atom interactions NBONDS: found 62891 intra-atom interactions NBONDS: found 62943 intra-atom interactions NBONDS: found 62968 intra-atom interactions NBONDS: found 63056 intra-atom interactions --------------- step= 28500 at 14.25000 ps -------------------------------- | E(kin)+E(total)=906.029 E(kin)=614.293 temperature=304.408 | | Etotal =291.736 grad(E)=67.711 E(BOND)=212.697 E(ANGL)=353.709 | | E(DIHE)=0.000 E(IMPR)=97.143 E(VDW )=-290.138 E(ELEC)=-145.122 | | E(CDIH)=3.096 E(NOE )=46.672 E(PLAN)=13.678 | ------------------------------------------------------------------------------- NBONDS: found 63104 intra-atom interactions NBONDS: found 63137 intra-atom interactions %atoms "A -11 -ADE -HO2'" and "A -12 -URI -H5' " only 1.46 A apart NBONDS: found 63162 intra-atom interactions NBONDS: found 63141 intra-atom interactions NBONDS: found 63127 intra-atom interactions NBONDS: found 63060 intra-atom interactions NBONDS: found 62957 intra-atom interactions NBONDS: found 62922 intra-atom interactions --------------- step= 28750 at 14.37500 ps -------------------------------- | E(kin)+E(total)=897.802 E(kin)=604.330 temperature=299.471 | | Etotal =293.473 grad(E)=67.070 E(BOND)=210.051 E(ANGL)=354.561 | | E(DIHE)=0.000 E(IMPR)=85.873 E(VDW )=-288.637 E(ELEC)=-145.326 | | E(CDIH)=3.337 E(NOE )=60.190 E(PLAN)=13.424 | ------------------------------------------------------------------------------- NBONDS: found 62886 intra-atom interactions NBONDS: found 62881 intra-atom interactions NBONDS: found 62838 intra-atom interactions NBONDS: found 62830 intra-atom interactions NBONDS: found 62889 intra-atom interactions NBONDS: found 62828 intra-atom interactions NBONDS: found 62859 intra-atom interactions --------------- step= 29000 at 14.50000 ps -------------------------------- | E(kin)+E(total)=903.946 E(kin)=606.907 temperature=300.748 | | Etotal =297.039 grad(E)=67.683 E(BOND)=225.363 E(ANGL)=334.127 | | E(DIHE)=0.000 E(IMPR)=103.756 E(VDW )=-285.030 E(ELEC)=-147.102 | | E(CDIH)=3.135 E(NOE )=44.938 E(PLAN)=17.851 | ------------------------------------------------------------------------------- NBONDS: found 62897 intra-atom interactions NBONDS: found 62790 intra-atom interactions NBONDS: found 62695 intra-atom interactions NBONDS: found 62628 intra-atom interactions NBONDS: found 62540 intra-atom interactions NBONDS: found 62460 intra-atom interactions NBONDS: found 62433 intra-atom interactions --------------- step= 29250 at 14.62500 ps -------------------------------- | E(kin)+E(total)=892.600 E(kin)=604.839 temperature=299.723 | | Etotal =287.762 grad(E)=65.602 E(BOND)=209.765 E(ANGL)=354.223 | | E(DIHE)=0.000 E(IMPR)=86.308 E(VDW )=-276.148 E(ELEC)=-146.123 | | E(CDIH)=5.011 E(NOE )=38.791 E(PLAN)=15.935 | ------------------------------------------------------------------------------- NBONDS: found 62389 intra-atom interactions NBONDS: found 62354 intra-atom interactions NBONDS: found 62347 intra-atom interactions NBONDS: found 62394 intra-atom interactions NBONDS: found 62420 intra-atom interactions NBONDS: found 62461 intra-atom interactions NBONDS: found 62421 intra-atom interactions NBONDS: found 62524 intra-atom interactions NBONDS: found 62505 intra-atom interactions NBONDS: found 62548 intra-atom interactions --------------- step= 29500 at 14.75000 ps -------------------------------- | E(kin)+E(total)=917.739 E(kin)=618.676 temperature=306.580 | | Etotal =299.063 grad(E)=66.242 E(BOND)=233.258 E(ANGL)=318.704 | | E(DIHE)=0.000 E(IMPR)=98.077 E(VDW )=-278.497 E(ELEC)=-146.054 | | E(CDIH)=2.819 E(NOE )=52.592 E(PLAN)=18.165 | ------------------------------------------------------------------------------- %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -H5' " only 1.44 A apart NBONDS: found 62621 intra-atom interactions NBONDS: found 62651 intra-atom interactions %atoms "A -13 -ADE -HO2'" and "A -14 -ADE -H5' " only 1.47 A apart NBONDS: found 62668 intra-atom interactions NBONDS: found 62698 intra-atom interactions NBONDS: found 62720 intra-atom interactions NBONDS: found 62708 intra-atom interactions NBONDS: found 62714 intra-atom interactions NBONDS: found 62687 intra-atom interactions NBONDS: found 62678 intra-atom interactions NBONDS: found 62640 intra-atom interactions --------------- step= 29750 at 14.87500 ps -------------------------------- | E(kin)+E(total)=916.827 E(kin)=603.077 temperature=298.850 | | Etotal =313.751 grad(E)=69.026 E(BOND)=218.631 E(ANGL)=343.663 | | E(DIHE)=0.000 E(IMPR)=94.201 E(VDW )=-274.622 E(ELEC)=-141.740 | | E(CDIH)=1.544 E(NOE )=56.872 E(PLAN)=15.202 | ------------------------------------------------------------------------------- NBONDS: found 62726 intra-atom interactions NBONDS: found 62712 intra-atom interactions %atoms "A -11 -ADE -HO2'" and "A -12 -URI -H5' " only 1.48 A apart NBONDS: found 62764 intra-atom interactions NBONDS: found 62808 intra-atom interactions NBONDS: found 62824 intra-atom interactions NBONDS: found 62893 intra-atom interactions NBONDS: found 62868 intra-atom interactions NBONDS: found 62861 intra-atom interactions NBONDS: found 62809 intra-atom interactions --------------- step= 30000 at 15.00000 ps -------------------------------- | E(kin)+E(total)=905.987 E(kin)=593.433 temperature=294.071 | | Etotal =312.554 grad(E)=70.219 E(BOND)=209.942 E(ANGL)=354.297 | | E(DIHE)=0.000 E(IMPR)=105.600 E(VDW )=-286.299 E(ELEC)=-145.003 | | E(CDIH)=1.132 E(NOE )=57.417 E(PLAN)=15.468 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=900.395 E(kin)=605.468 temperature=300.035 | | Etotal =294.927 grad(E)=68.333 E(BOND)=219.784 E(ANGL)=343.352 | | E(DIHE)=0.000 E(IMPR)=92.485 E(VDW )=-281.991 E(ELEC)=-147.096 | | E(CDIH)=2.323 E(NOE )=50.218 E(PLAN)=15.851 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=9.329 E(kin)=12.791 temperature=6.339 | | Etotal =15.435 grad(E)=1.516 E(BOND)=10.959 E(ANGL)=11.845 | | E(DIHE)=0.000 E(IMPR)=6.872 E(VDW )=4.696 E(ELEC)=4.679 | | E(CDIH)=1.586 E(NOE )=6.083 E(PLAN)=1.816 | ------------------------------------------------------------------------------- --------------- averages for last 30000 steps ----------------------------- | E(kin)+E(total)=901.415 E(kin)=605.316 temperature=299.960 | | Etotal =296.098 grad(E)=66.492 E(BOND)=210.436 E(ANGL)=341.183 | | E(DIHE)=0.000 E(IMPR)=91.370 E(VDW )=-278.585 E(ELEC)=-140.532 | | E(CDIH)=2.562 E(NOE )=53.592 E(PLAN)=16.073 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 30000 steps ----------------------- | E(kin)+E(total)=17.742 E(kin)=13.402 temperature=6.641 | | Etotal =19.859 grad(E)=2.145 E(BOND)=13.265 E(ANGL)=12.389 | | E(DIHE)=0.000 E(IMPR)=7.290 E(VDW )=7.190 E(ELEC)=9.842 | | E(CDIH)=1.708 E(NOE )=7.162 E(PLAN)=2.060 | ------------------------------------------------------------------------------- NBONDS: found 62757 intra-atom interactions %atoms "A -11 -ADE -HO2'" and "A -12 -URI -H5' " only 1.47 A apart NBONDS: found 62739 intra-atom interactions NBONDS: found 62694 intra-atom interactions NBONDS: found 62702 intra-atom interactions NBONDS: found 62653 intra-atom interactions NBONDS: found 62638 intra-atom interactions %atoms "A -12 -URI -O2' " and "A -13 -ADE -H5' " only 1.46 A apart NBONDS: found 62665 intra-atom interactions NBONDS: found 62632 intra-atom interactions NBONDS: found 62613 intra-atom interactions NBONDS: found 62663 intra-atom interactions --------------- step= 30250 at 15.12500 ps -------------------------------- | E(kin)+E(total)=894.006 E(kin)=584.598 temperature=289.693 | | Etotal =309.407 grad(E)=70.838 E(BOND)=228.061 E(ANGL)=348.700 | | E(DIHE)=0.000 E(IMPR)=102.232 E(VDW )=-283.240 E(ELEC)=-148.720 | | E(CDIH)=4.581 E(NOE )=40.272 E(PLAN)=17.521 | ------------------------------------------------------------------------------- NBONDS: found 62657 intra-atom interactions NBONDS: found 62666 intra-atom interactions NBONDS: found 62648 intra-atom interactions NBONDS: found 62625 intra-atom interactions NBONDS: found 62622 intra-atom interactions NBONDS: found 62646 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -H5' " only 1.43 A apart NBONDS: found 62652 intra-atom interactions NBONDS: found 62681 intra-atom interactions NBONDS: found 62707 intra-atom interactions --------------- step= 30500 at 15.25000 ps -------------------------------- | E(kin)+E(total)=906.985 E(kin)=607.803 temperature=301.192 | | Etotal =299.182 grad(E)=69.542 E(BOND)=200.848 E(ANGL)=353.975 | | E(DIHE)=0.000 E(IMPR)=108.269 E(VDW )=-285.238 E(ELEC)=-150.848 | | E(CDIH)=6.539 E(NOE )=50.383 E(PLAN)=15.254 | ------------------------------------------------------------------------------- NBONDS: found 62709 intra-atom interactions NBONDS: found 62719 intra-atom interactions NBONDS: found 62768 intra-atom interactions NBONDS: found 62715 intra-atom interactions %atoms "A -13 -ADE -HO2'" and "A -14 -ADE -H5' " only 1.43 A apart NBONDS: found 62724 intra-atom interactions NBONDS: found 62726 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -H5' " only 1.47 A apart NBONDS: found 62746 intra-atom interactions NBONDS: found 62753 intra-atom interactions NBONDS: found 62776 intra-atom interactions NBONDS: found 62758 intra-atom interactions NBONDS: found 62762 intra-atom interactions --------------- step= 30750 at 15.37500 ps -------------------------------- | E(kin)+E(total)=903.215 E(kin)=591.298 temperature=293.013 | | Etotal =311.917 grad(E)=71.682 E(BOND)=222.314 E(ANGL)=357.882 | | E(DIHE)=0.000 E(IMPR)=101.106 E(VDW )=-290.867 E(ELEC)=-150.542 | | E(CDIH)=2.756 E(NOE )=52.546 E(PLAN)=16.722 | ------------------------------------------------------------------------------- NBONDS: found 62692 intra-atom interactions NBONDS: found 62733 intra-atom interactions NBONDS: found 62697 intra-atom interactions NBONDS: found 62700 intra-atom interactions NBONDS: found 62722 intra-atom interactions NBONDS: found 62774 intra-atom interactions NBONDS: found 62814 intra-atom interactions NBONDS: found 62791 intra-atom interactions NBONDS: found 62836 intra-atom interactions NBONDS: found 62827 intra-atom interactions NBONDS: found 62844 intra-atom interactions --------------- step= 31000 at 15.50000 ps -------------------------------- | E(kin)+E(total)=896.878 E(kin)=587.832 temperature=291.295 | | Etotal =309.047 grad(E)=69.163 E(BOND)=218.942 E(ANGL)=337.451 | | E(DIHE)=0.000 E(IMPR)=100.127 E(VDW )=-275.471 E(ELEC)=-147.275 | | E(CDIH)=1.032 E(NOE )=57.257 E(PLAN)=16.984 | ------------------------------------------------------------------------------- NBONDS: found 62877 intra-atom interactions NBONDS: found 62930 intra-atom interactions NBONDS: found 62972 intra-atom interactions %atoms "A -11 -ADE -HO2'" and "A -12 -URI -H5' " only 1.48 A apart NBONDS: found 63017 intra-atom interactions NBONDS: found 63036 intra-atom interactions NBONDS: found 63049 intra-atom interactions NBONDS: found 63047 intra-atom interactions NBONDS: found 63045 intra-atom interactions NBONDS: found 63018 intra-atom interactions NBONDS: found 62992 intra-atom interactions NBONDS: found 63000 intra-atom interactions --------------- step= 31250 at 15.62500 ps -------------------------------- | E(kin)+E(total)=891.145 E(kin)=600.793 temperature=297.718 | | Etotal =290.352 grad(E)=69.070 E(BOND)=209.249 E(ANGL)=341.276 | | E(DIHE)=0.000 E(IMPR)=106.714 E(VDW )=-275.888 E(ELEC)=-153.435 | | E(CDIH)=3.963 E(NOE )=41.568 E(PLAN)=16.906 | ------------------------------------------------------------------------------- NBONDS: found 63015 intra-atom interactions NBONDS: found 62958 intra-atom interactions NBONDS: found 62919 intra-atom interactions NBONDS: found 62881 intra-atom interactions NBONDS: found 62824 intra-atom interactions NBONDS: found 62812 intra-atom interactions NBONDS: found 62743 intra-atom interactions NBONDS: found 62730 intra-atom interactions NBONDS: found 62713 intra-atom interactions NBONDS: found 62706 intra-atom interactions NBONDS: found 62685 intra-atom interactions --------------- step= 31500 at 15.75000 ps -------------------------------- | E(kin)+E(total)=899.345 E(kin)=619.974 temperature=307.223 | | Etotal =279.371 grad(E)=65.147 E(BOND)=212.363 E(ANGL)=342.046 | | E(DIHE)=0.000 E(IMPR)=99.587 E(VDW )=-295.285 E(ELEC)=-154.707 | | E(CDIH)=2.612 E(NOE )=57.997 E(PLAN)=14.758 | ------------------------------------------------------------------------------- NBONDS: found 62729 intra-atom interactions NBONDS: found 62692 intra-atom interactions NBONDS: found 62730 intra-atom interactions NBONDS: found 62763 intra-atom interactions NBONDS: found 62810 intra-atom interactions NBONDS: found 62769 intra-atom interactions NBONDS: found 62792 intra-atom interactions NBONDS: found 62829 intra-atom interactions NBONDS: found 62851 intra-atom interactions --------------- step= 31750 at 15.87500 ps -------------------------------- | E(kin)+E(total)=894.162 E(kin)=602.393 temperature=298.511 | | Etotal =291.769 grad(E)=66.824 E(BOND)=226.512 E(ANGL)=336.444 | | E(DIHE)=0.000 E(IMPR)=85.017 E(VDW )=-283.551 E(ELEC)=-149.685 | | E(CDIH)=4.113 E(NOE )=57.017 E(PLAN)=15.902 | ------------------------------------------------------------------------------- NBONDS: found 62801 intra-atom interactions NBONDS: found 62909 intra-atom interactions %atoms "A -8 -CYT -O2 " and "A -14 -ADE -H62 " only 1.49 A apart NBONDS: found 62975 intra-atom interactions NBONDS: found 63052 intra-atom interactions NBONDS: found 63157 intra-atom interactions NBONDS: found 63169 intra-atom interactions NBONDS: found 63179 intra-atom interactions NBONDS: found 63255 intra-atom interactions NBONDS: found 63252 intra-atom interactions --------------- step= 32000 at 16.00000 ps -------------------------------- | E(kin)+E(total)=893.267 E(kin)=611.648 temperature=303.097 | | Etotal =281.619 grad(E)=65.953 E(BOND)=209.123 E(ANGL)=350.507 | | E(DIHE)=0.000 E(IMPR)=90.178 E(VDW )=-282.346 E(ELEC)=-155.261 | | E(CDIH)=1.509 E(NOE )=50.335 E(PLAN)=17.575 | ------------------------------------------------------------------------------- NBONDS: found 63231 intra-atom interactions NBONDS: found 63217 intra-atom interactions %atoms "A -11 -ADE -HO2'" and "A -12 -URI -H5' " only 1.46 A apart NBONDS: found 63167 intra-atom interactions NBONDS: found 63112 intra-atom interactions NBONDS: found 63086 intra-atom interactions NBONDS: found 63080 intra-atom interactions NBONDS: found 63079 intra-atom interactions NBONDS: found 63058 intra-atom interactions NBONDS: found 63044 intra-atom interactions NBONDS: found 63070 intra-atom interactions NBONDS: found 63042 intra-atom interactions NBONDS: found 63033 intra-atom interactions --------------- step= 32250 at 16.12500 ps -------------------------------- | E(kin)+E(total)=900.637 E(kin)=609.658 temperature=302.111 | | Etotal =290.979 grad(E)=70.208 E(BOND)=221.800 E(ANGL)=337.067 | | E(DIHE)=0.000 E(IMPR)=95.680 E(VDW )=-282.543 E(ELEC)=-142.324 | | E(CDIH)=2.003 E(NOE )=44.915 E(PLAN)=14.380 | ------------------------------------------------------------------------------- NBONDS: found 63040 intra-atom interactions %atoms "A -11 -ADE -HO2'" and "A -12 -URI -H5' " only 1.49 A apart NBONDS: found 63073 intra-atom interactions NBONDS: found 63072 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -H5' " only 1.44 A apart NBONDS: found 63031 intra-atom interactions NBONDS: found 62984 intra-atom interactions NBONDS: found 62999 intra-atom interactions NBONDS: found 62933 intra-atom interactions NBONDS: found 62881 intra-atom interactions NBONDS: found 62896 intra-atom interactions --------------- step= 32500 at 16.25000 ps -------------------------------- | E(kin)+E(total)=910.345 E(kin)=608.499 temperature=301.537 | | Etotal =301.846 grad(E)=70.501 E(BOND)=230.506 E(ANGL)=345.128 | | E(DIHE)=0.000 E(IMPR)=96.727 E(VDW )=-290.705 E(ELEC)=-147.273 | | E(CDIH)=1.341 E(NOE )=53.516 E(PLAN)=12.606 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=898.358 E(kin)=605.476 temperature=300.039 | | Etotal =292.881 grad(E)=68.592 E(BOND)=219.171 E(ANGL)=341.841 | | E(DIHE)=0.000 E(IMPR)=95.350 E(VDW )=-282.537 E(ELEC)=-148.950 | | E(CDIH)=2.339 E(NOE )=49.653 E(PLAN)=16.014 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=9.255 E(kin)=12.614 temperature=6.251 | | Etotal =15.187 grad(E)=1.438 E(BOND)=9.879 E(ANGL)=11.486 | | E(DIHE)=0.000 E(IMPR)=6.511 E(VDW )=5.115 E(ELEC)=5.205 | | E(CDIH)=1.556 E(NOE )=5.824 E(PLAN)=1.902 | ------------------------------------------------------------------------------- --------------- averages for last 32500 steps ----------------------------- | E(kin)+E(total)=901.180 E(kin)=605.329 temperature=299.966 | | Etotal =295.851 grad(E)=66.653 E(BOND)=211.108 E(ANGL)=341.233 | | E(DIHE)=0.000 E(IMPR)=91.676 E(VDW )=-278.889 E(ELEC)=-141.179 | | E(CDIH)=2.545 E(NOE )=53.289 E(PLAN)=16.068 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 32500 steps ----------------------- | E(kin)+E(total)=17.257 E(kin)=13.343 temperature=6.612 | | Etotal =19.559 grad(E)=2.172 E(BOND)=13.242 E(ANGL)=12.323 | | E(DIHE)=0.000 E(IMPR)=7.310 E(VDW )=7.130 E(ELEC)=9.825 | | E(CDIH)=1.698 E(NOE )=7.146 E(PLAN)=2.048 | ------------------------------------------------------------------------------- NBONDS: found 62803 intra-atom interactions NBONDS: found 62810 intra-atom interactions NBONDS: found 62797 intra-atom interactions NBONDS: found 62792 intra-atom interactions NBONDS: found 62783 intra-atom interactions NBONDS: found 62727 intra-atom interactions NBONDS: found 62636 intra-atom interactions --------------- step= 32750 at 16.37500 ps -------------------------------- | E(kin)+E(total)=900.963 E(kin)=592.250 temperature=293.485 | | Etotal =308.712 grad(E)=71.307 E(BOND)=207.224 E(ANGL)=367.204 | | E(DIHE)=0.000 E(IMPR)=90.705 E(VDW )=-273.448 E(ELEC)=-151.946 | | E(CDIH)=3.069 E(NOE )=50.533 E(PLAN)=15.371 | ------------------------------------------------------------------------------- NBONDS: found 62537 intra-atom interactions NBONDS: found 62453 intra-atom interactions %atoms "A -11 -ADE -HO2'" and "A -12 -URI -H5' " only 1.47 A apart NBONDS: found 62430 intra-atom interactions NBONDS: found 62349 intra-atom interactions NBONDS: found 62365 intra-atom interactions NBONDS: found 62400 intra-atom interactions --------------- step= 33000 at 16.50000 ps -------------------------------- | E(kin)+E(total)=897.176 E(kin)=612.221 temperature=303.381 | | Etotal =284.955 grad(E)=69.632 E(BOND)=216.118 E(ANGL)=337.837 | | E(DIHE)=0.000 E(IMPR)=97.041 E(VDW )=-277.526 E(ELEC)=-145.683 | | E(CDIH)=0.972 E(NOE )=40.565 E(PLAN)=15.631 | ------------------------------------------------------------------------------- NBONDS: found 62474 intra-atom interactions NBONDS: found 62517 intra-atom interactions NBONDS: found 62580 intra-atom interactions NBONDS: found 62628 intra-atom interactions NBONDS: found 62654 intra-atom interactions NBONDS: found 62727 intra-atom interactions NBONDS: found 62732 intra-atom interactions --------------- step= 33250 at 16.62500 ps -------------------------------- | E(kin)+E(total)=893.285 E(kin)=592.860 temperature=293.787 | | Etotal =300.425 grad(E)=67.786 E(BOND)=234.440 E(ANGL)=330.882 | | E(DIHE)=0.000 E(IMPR)=90.719 E(VDW )=-277.311 E(ELEC)=-157.377 | | E(CDIH)=3.155 E(NOE )=58.339 E(PLAN)=17.580 | ------------------------------------------------------------------------------- NBONDS: found 62673 intra-atom interactions NBONDS: found 62616 intra-atom interactions NBONDS: found 62579 intra-atom interactions NBONDS: found 62600 intra-atom interactions %atoms "A -12 -URI -O2' " and "A -13 -ADE -H5' " only 1.39 A apart NBONDS: found 62634 intra-atom interactions --------------- step= 33500 at 16.75000 ps -------------------------------- | E(kin)+E(total)=905.686 E(kin)=596.554 temperature=295.618 | | Etotal =309.132 grad(E)=70.208 E(BOND)=227.103 E(ANGL)=359.089 | | E(DIHE)=0.000 E(IMPR)=88.270 E(VDW )=-281.848 E(ELEC)=-147.993 | | E(CDIH)=3.155 E(NOE )=46.044 E(PLAN)=15.312 | ------------------------------------------------------------------------------- NBONDS: found 62709 intra-atom interactions NBONDS: found 62743 intra-atom interactions NBONDS: found 62881 intra-atom interactions NBONDS: found 62893 intra-atom interactions --------------- step= 33750 at 16.87500 ps -------------------------------- | E(kin)+E(total)=908.140 E(kin)=610.512 temperature=302.534 | | Etotal =297.628 grad(E)=69.743 E(BOND)=238.587 E(ANGL)=340.337 | | E(DIHE)=0.000 E(IMPR)=91.051 E(VDW )=-285.613 E(ELEC)=-143.007 | | E(CDIH)=3.361 E(NOE )=40.024 E(PLAN)=12.887 | ------------------------------------------------------------------------------- NBONDS: found 62794 intra-atom interactions NBONDS: found 62830 intra-atom interactions NBONDS: found 62882 intra-atom interactions NBONDS: found 62861 intra-atom interactions NBONDS: found 62842 intra-atom interactions --------------- step= 34000 at 17.00000 ps -------------------------------- | E(kin)+E(total)=904.388 E(kin)=599.529 temperature=297.092 | | Etotal =304.859 grad(E)=68.347 E(BOND)=213.162 E(ANGL)=356.433 | | E(DIHE)=0.000 E(IMPR)=93.615 E(VDW )=-271.754 E(ELEC)=-148.300 | | E(CDIH)=1.644 E(NOE )=41.780 E(PLAN)=18.279 | ------------------------------------------------------------------------------- NBONDS: found 62810 intra-atom interactions NBONDS: found 62848 intra-atom interactions NBONDS: found 62736 intra-atom interactions NBONDS: found 62705 intra-atom interactions NBONDS: found 62700 intra-atom interactions NBONDS: found 62717 intra-atom interactions NBONDS: found 62771 intra-atom interactions --------------- step= 34250 at 17.12500 ps -------------------------------- | E(kin)+E(total)=895.854 E(kin)=619.071 temperature=306.776 | | Etotal =276.783 grad(E)=68.241 E(BOND)=233.820 E(ANGL)=331.632 | | E(DIHE)=0.000 E(IMPR)=86.551 E(VDW )=-286.345 E(ELEC)=-153.579 | | E(CDIH)=4.651 E(NOE )=42.279 E(PLAN)=17.775 | ------------------------------------------------------------------------------- NBONDS: found 62744 intra-atom interactions NBONDS: found 62695 intra-atom interactions NBONDS: found 62700 intra-atom interactions NBONDS: found 62754 intra-atom interactions NBONDS: found 62775 intra-atom interactions --------------- step= 34500 at 17.25000 ps -------------------------------- | E(kin)+E(total)=888.655 E(kin)=605.725 temperature=300.162 | | Etotal =282.930 grad(E)=66.453 E(BOND)=207.925 E(ANGL)=357.760 | | E(DIHE)=0.000 E(IMPR)=85.621 E(VDW )=-289.145 E(ELEC)=-154.069 | | E(CDIH)=3.087 E(NOE )=56.361 E(PLAN)=15.390 | ------------------------------------------------------------------------------- NBONDS: found 62759 intra-atom interactions NBONDS: found 62777 intra-atom interactions NBONDS: found 62669 intra-atom interactions NBONDS: found 62564 intra-atom interactions NBONDS: found 62506 intra-atom interactions --------------- step= 34750 at 17.37500 ps -------------------------------- | E(kin)+E(total)=894.112 E(kin)=602.320 temperature=298.475 | | Etotal =291.792 grad(E)=65.884 E(BOND)=218.405 E(ANGL)=340.827 | | E(DIHE)=0.000 E(IMPR)=86.855 E(VDW )=-283.915 E(ELEC)=-153.448 | | E(CDIH)=3.200 E(NOE )=63.583 E(PLAN)=16.284 | ------------------------------------------------------------------------------- NBONDS: found 62435 intra-atom interactions NBONDS: found 62436 intra-atom interactions NBONDS: found 62391 intra-atom interactions NBONDS: found 62397 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -H5' " only 1.50 A apart NBONDS: found 62483 intra-atom interactions NBONDS: found 62513 intra-atom interactions NBONDS: found 62610 intra-atom interactions --------------- step= 35000 at 17.50000 ps -------------------------------- | E(kin)+E(total)=902.249 E(kin)=593.718 temperature=294.212 | | Etotal =308.532 grad(E)=67.885 E(BOND)=234.955 E(ANGL)=358.020 | | E(DIHE)=0.000 E(IMPR)=78.639 E(VDW )=-280.294 E(ELEC)=-146.877 | | E(CDIH)=0.629 E(NOE )=46.465 E(PLAN)=16.995 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=899.284 E(kin)=605.507 temperature=300.054 | | Etotal =293.777 grad(E)=67.955 E(BOND)=221.906 E(ANGL)=346.225 | | E(DIHE)=0.000 E(IMPR)=91.301 E(VDW )=-282.373 E(ELEC)=-149.938 | | E(CDIH)=2.394 E(NOE )=48.596 E(PLAN)=15.667 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=9.132 E(kin)=13.177 temperature=6.530 | | Etotal =15.556 grad(E)=1.483 E(BOND)=10.377 E(ANGL)=11.255 | | E(DIHE)=0.000 E(IMPR)=6.700 E(VDW )=4.932 E(ELEC)=4.023 | | E(CDIH)=1.611 E(NOE )=6.129 E(PLAN)=1.769 | ------------------------------------------------------------------------------- --------------- averages for last 35000 steps ----------------------------- | E(kin)+E(total)=901.044 E(kin)=605.342 temperature=299.972 | | Etotal =295.703 grad(E)=66.746 E(BOND)=211.879 E(ANGL)=341.590 | | E(DIHE)=0.000 E(IMPR)=91.649 E(VDW )=-279.138 E(ELEC)=-141.805 | | E(CDIH)=2.534 E(NOE )=52.954 E(PLAN)=16.040 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 35000 steps ----------------------- | E(kin)+E(total)=16.815 E(kin)=13.331 temperature=6.606 | | Etotal =19.308 grad(E)=2.157 E(BOND)=13.351 E(ANGL)=12.317 | | E(DIHE)=0.000 E(IMPR)=7.269 E(VDW )=7.054 E(ELEC)=9.791 | | E(CDIH)=1.692 E(NOE )=7.181 E(PLAN)=2.032 | ------------------------------------------------------------------------------- NBONDS: found 62774 intra-atom interactions NBONDS: found 62808 intra-atom interactions NBONDS: found 62915 intra-atom interactions NBONDS: found 63004 intra-atom interactions NBONDS: found 62983 intra-atom interactions NBONDS: found 63050 intra-atom interactions NBONDS: found 63000 intra-atom interactions NBONDS: found 62966 intra-atom interactions --------------- step= 35250 at 17.62500 ps -------------------------------- | E(kin)+E(total)=887.807 E(kin)=618.317 temperature=306.402 | | Etotal =269.490 grad(E)=64.750 E(BOND)=191.513 E(ANGL)=342.189 | | E(DIHE)=0.000 E(IMPR)=102.985 E(VDW )=-273.523 E(ELEC)=-155.236 | | E(CDIH)=1.258 E(NOE )=42.941 E(PLAN)=17.364 | ------------------------------------------------------------------------------- NBONDS: found 62874 intra-atom interactions NBONDS: found 62755 intra-atom interactions NBONDS: found 62712 intra-atom interactions NBONDS: found 62603 intra-atom interactions NBONDS: found 62562 intra-atom interactions NBONDS: found 62573 intra-atom interactions NBONDS: found 62574 intra-atom interactions --------------- step= 35500 at 17.75000 ps -------------------------------- | E(kin)+E(total)=921.945 E(kin)=596.124 temperature=295.405 | | Etotal =325.821 grad(E)=70.812 E(BOND)=233.277 E(ANGL)=360.014 | | E(DIHE)=0.000 E(IMPR)=96.070 E(VDW )=-284.087 E(ELEC)=-147.985 | | E(CDIH)=1.715 E(NOE )=50.717 E(PLAN)=16.101 | ------------------------------------------------------------------------------- NBONDS: found 62552 intra-atom interactions NBONDS: found 62587 intra-atom interactions NBONDS: found 62589 intra-atom interactions NBONDS: found 62585 intra-atom interactions NBONDS: found 62562 intra-atom interactions NBONDS: found 62566 intra-atom interactions NBONDS: found 62558 intra-atom interactions --------------- step= 35750 at 17.87500 ps -------------------------------- | E(kin)+E(total)=897.351 E(kin)=580.387 temperature=287.606 | | Etotal =316.963 grad(E)=69.381 E(BOND)=216.398 E(ANGL)=365.502 | | E(DIHE)=0.000 E(IMPR)=101.154 E(VDW )=-288.543 E(ELEC)=-135.160 | | E(CDIH)=1.671 E(NOE )=38.764 E(PLAN)=17.177 | ------------------------------------------------------------------------------- NBONDS: found 62520 intra-atom interactions NBONDS: found 62505 intra-atom interactions NBONDS: found 62502 intra-atom interactions NBONDS: found 62539 intra-atom interactions NBONDS: found 62585 intra-atom interactions NBONDS: found 62618 intra-atom interactions NBONDS: found 62591 intra-atom interactions --------------- step= 36000 at 18.00000 ps -------------------------------- | E(kin)+E(total)=900.337 E(kin)=606.655 temperature=300.623 | | Etotal =293.682 grad(E)=67.435 E(BOND)=208.867 E(ANGL)=364.446 | | E(DIHE)=0.000 E(IMPR)=93.380 E(VDW )=-286.417 E(ELEC)=-152.170 | | E(CDIH)=1.162 E(NOE )=50.916 E(PLAN)=13.497 | ------------------------------------------------------------------------------- NBONDS: found 62501 intra-atom interactions NBONDS: found 62457 intra-atom interactions NBONDS: found 62466 intra-atom interactions NBONDS: found 62342 intra-atom interactions NBONDS: found 62407 intra-atom interactions NBONDS: found 62406 intra-atom interactions --------------- step= 36250 at 18.12500 ps -------------------------------- | E(kin)+E(total)=891.199 E(kin)=588.823 temperature=291.787 | | Etotal =302.375 grad(E)=71.463 E(BOND)=218.468 E(ANGL)=350.488 | | E(DIHE)=0.000 E(IMPR)=101.196 E(VDW )=-277.782 E(ELEC)=-157.108 | | E(CDIH)=3.500 E(NOE )=49.178 E(PLAN)=14.436 | ------------------------------------------------------------------------------- NBONDS: found 62428 intra-atom interactions NBONDS: found 62437 intra-atom interactions NBONDS: found 62444 intra-atom interactions NBONDS: found 62551 intra-atom interactions NBONDS: found 62512 intra-atom interactions NBONDS: found 62423 intra-atom interactions NBONDS: found 62434 intra-atom interactions --------------- step= 36500 at 18.25000 ps -------------------------------- | E(kin)+E(total)=900.713 E(kin)=633.227 temperature=313.790 | | Etotal =267.486 grad(E)=67.733 E(BOND)=213.599 E(ANGL)=338.148 | | E(DIHE)=0.000 E(IMPR)=93.412 E(VDW )=-281.111 E(ELEC)=-149.699 | | E(CDIH)=0.350 E(NOE )=38.656 E(PLAN)=14.130 | ------------------------------------------------------------------------------- NBONDS: found 62426 intra-atom interactions NBONDS: found 62547 intra-atom interactions NBONDS: found 62577 intra-atom interactions NBONDS: found 62620 intra-atom interactions NBONDS: found 62653 intra-atom interactions NBONDS: found 62748 intra-atom interactions NBONDS: found 62721 intra-atom interactions NBONDS: found 62714 intra-atom interactions --------------- step= 36750 at 18.37500 ps -------------------------------- | E(kin)+E(total)=903.324 E(kin)=604.257 temperature=299.435 | | Etotal =299.067 grad(E)=68.513 E(BOND)=229.051 E(ANGL)=339.445 | | E(DIHE)=0.000 E(IMPR)=92.305 E(VDW )=-278.011 E(ELEC)=-145.070 | | E(CDIH)=3.304 E(NOE )=43.128 E(PLAN)=14.915 | ------------------------------------------------------------------------------- NBONDS: found 62735 intra-atom interactions NBONDS: found 62720 intra-atom interactions NBONDS: found 62665 intra-atom interactions NBONDS: found 62637 intra-atom interactions NBONDS: found 62618 intra-atom interactions NBONDS: found 62624 intra-atom interactions NBONDS: found 62542 intra-atom interactions --------------- step= 37000 at 18.50000 ps -------------------------------- | E(kin)+E(total)=908.079 E(kin)=604.310 temperature=299.461 | | Etotal =303.770 grad(E)=68.388 E(BOND)=221.820 E(ANGL)=339.320 | | E(DIHE)=0.000 E(IMPR)=97.279 E(VDW )=-276.944 E(ELEC)=-141.694 | | E(CDIH)=1.848 E(NOE )=44.816 E(PLAN)=17.325 | ------------------------------------------------------------------------------- NBONDS: found 62570 intra-atom interactions NBONDS: found 62627 intra-atom interactions NBONDS: found 62626 intra-atom interactions NBONDS: found 62623 intra-atom interactions NBONDS: found 62597 intra-atom interactions NBONDS: found 62669 intra-atom interactions NBONDS: found 62728 intra-atom interactions NBONDS: found 62777 intra-atom interactions --------------- step= 37250 at 18.62500 ps -------------------------------- | E(kin)+E(total)=899.509 E(kin)=606.268 temperature=300.431 | | Etotal =293.241 grad(E)=65.521 E(BOND)=205.844 E(ANGL)=357.130 | | E(DIHE)=0.000 E(IMPR)=89.831 E(VDW )=-282.173 E(ELEC)=-147.597 | | E(CDIH)=1.860 E(NOE )=52.056 E(PLAN)=16.289 | ------------------------------------------------------------------------------- NBONDS: found 62798 intra-atom interactions NBONDS: found 62874 intra-atom interactions NBONDS: found 62908 intra-atom interactions NBONDS: found 62937 intra-atom interactions NBONDS: found 62975 intra-atom interactions NBONDS: found 63005 intra-atom interactions NBONDS: found 63015 intra-atom interactions NBONDS: found 63057 intra-atom interactions --------------- step= 37500 at 18.75000 ps -------------------------------- | E(kin)+E(total)=885.501 E(kin)=624.957 temperature=309.693 | | Etotal =260.543 grad(E)=63.508 E(BOND)=203.866 E(ANGL)=331.175 | | E(DIHE)=0.000 E(IMPR)=95.415 E(VDW )=-286.220 E(ELEC)=-149.162 | | E(CDIH)=1.882 E(NOE )=45.014 E(PLAN)=18.573 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=900.546 E(kin)=605.564 temperature=300.082 | | Etotal =294.982 grad(E)=67.935 E(BOND)=215.875 E(ANGL)=345.456 | | E(DIHE)=0.000 E(IMPR)=95.952 E(VDW )=-281.952 E(ELEC)=-147.880 | | E(CDIH)=2.143 E(NOE )=49.160 E(PLAN)=16.230 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=7.467 E(kin)=12.859 temperature=6.372 | | Etotal =14.410 grad(E)=1.529 E(BOND)=9.712 E(ANGL)=10.856 | | E(DIHE)=0.000 E(IMPR)=6.814 E(VDW )=4.705 E(ELEC)=6.391 | | E(CDIH)=1.328 E(NOE )=5.626 E(PLAN)=1.812 | ------------------------------------------------------------------------------- --------------- averages for last 37500 steps ----------------------------- | E(kin)+E(total)=901.011 E(kin)=605.356 temperature=299.979 | | Etotal =295.655 grad(E)=66.825 E(BOND)=212.146 E(ANGL)=341.848 | | E(DIHE)=0.000 E(IMPR)=91.936 E(VDW )=-279.326 E(ELEC)=-142.210 | | E(CDIH)=2.508 E(NOE )=52.701 E(PLAN)=16.052 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 37500 steps ----------------------- | E(kin)+E(total)=16.359 E(kin)=13.300 temperature=6.591 | | Etotal =19.021 grad(E)=2.141 E(BOND)=13.178 E(ANGL)=12.263 | | E(DIHE)=0.000 E(IMPR)=7.318 E(VDW )=6.957 E(ELEC)=9.721 | | E(CDIH)=1.673 E(NOE )=7.150 E(PLAN)=2.019 | ------------------------------------------------------------------------------- NBONDS: found 63061 intra-atom interactions NBONDS: found 63012 intra-atom interactions NBONDS: found 62960 intra-atom interactions NBONDS: found 62839 intra-atom interactions NBONDS: found 62777 intra-atom interactions NBONDS: found 62768 intra-atom interactions NBONDS: found 62786 intra-atom interactions NBONDS: found 62858 intra-atom interactions --------------- step= 37750 at 18.87500 ps -------------------------------- | E(kin)+E(total)=899.117 E(kin)=610.544 temperature=302.550 | | Etotal =288.573 grad(E)=67.659 E(BOND)=207.577 E(ANGL)=348.480 | | E(DIHE)=0.000 E(IMPR)=89.819 E(VDW )=-288.522 E(ELEC)=-145.129 | | E(CDIH)=1.629 E(NOE )=60.563 E(PLAN)=14.156 | ------------------------------------------------------------------------------- NBONDS: found 62835 intra-atom interactions NBONDS: found 62878 intra-atom interactions NBONDS: found 62878 intra-atom interactions NBONDS: found 62883 intra-atom interactions NBONDS: found 62818 intra-atom interactions NBONDS: found 62909 intra-atom interactions NBONDS: found 62929 intra-atom interactions --------------- step= 38000 at 19.00000 ps -------------------------------- | E(kin)+E(total)=891.716 E(kin)=616.139 temperature=305.323 | | Etotal =275.578 grad(E)=66.906 E(BOND)=209.178 E(ANGL)=338.473 | | E(DIHE)=0.000 E(IMPR)=88.417 E(VDW )=-280.101 E(ELEC)=-139.789 | | E(CDIH)=3.674 E(NOE )=39.232 E(PLAN)=16.495 | ------------------------------------------------------------------------------- NBONDS: found 62947 intra-atom interactions NBONDS: found 62993 intra-atom interactions NBONDS: found 63019 intra-atom interactions NBONDS: found 63088 intra-atom interactions NBONDS: found 63027 intra-atom interactions NBONDS: found 63072 intra-atom interactions NBONDS: found 63017 intra-atom interactions NBONDS: found 62988 intra-atom interactions NBONDS: found 62924 intra-atom interactions --------------- step= 38250 at 19.12500 ps -------------------------------- | E(kin)+E(total)=903.123 E(kin)=618.137 temperature=306.313 | | Etotal =284.986 grad(E)=66.178 E(BOND)=233.564 E(ANGL)=319.565 | | E(DIHE)=0.000 E(IMPR)=95.607 E(VDW )=-281.047 E(ELEC)=-138.449 | | E(CDIH)=2.121 E(NOE )=38.947 E(PLAN)=14.680 | ------------------------------------------------------------------------------- NBONDS: found 62851 intra-atom interactions NBONDS: found 62818 intra-atom interactions NBONDS: found 62799 intra-atom interactions NBONDS: found 62784 intra-atom interactions NBONDS: found 62817 intra-atom interactions NBONDS: found 62849 intra-atom interactions NBONDS: found 62903 intra-atom interactions --------------- step= 38500 at 19.25000 ps -------------------------------- | E(kin)+E(total)=895.629 E(kin)=602.219 temperature=298.425 | | Etotal =293.409 grad(E)=68.599 E(BOND)=205.186 E(ANGL)=341.356 | | E(DIHE)=0.000 E(IMPR)=102.485 E(VDW )=-283.876 E(ELEC)=-147.410 | | E(CDIH)=2.101 E(NOE )=59.141 E(PLAN)=14.426 | ------------------------------------------------------------------------------- NBONDS: found 62956 intra-atom interactions NBONDS: found 63046 intra-atom interactions NBONDS: found 63145 intra-atom interactions NBONDS: found 63177 intra-atom interactions NBONDS: found 63223 intra-atom interactions NBONDS: found 63240 intra-atom interactions NBONDS: found 63290 intra-atom interactions --------------- step= 38750 at 19.37500 ps -------------------------------- | E(kin)+E(total)=885.562 E(kin)=625.829 temperature=310.125 | | Etotal =259.733 grad(E)=64.647 E(BOND)=220.755 E(ANGL)=320.723 | | E(DIHE)=0.000 E(IMPR)=84.923 E(VDW )=-279.998 E(ELEC)=-147.579 | | E(CDIH)=0.765 E(NOE )=45.104 E(PLAN)=15.041 | ------------------------------------------------------------------------------- NBONDS: found 63360 intra-atom interactions NBONDS: found 63366 intra-atom interactions NBONDS: found 63351 intra-atom interactions NBONDS: found 63379 intra-atom interactions NBONDS: found 63281 intra-atom interactions NBONDS: found 63216 intra-atom interactions NBONDS: found 63188 intra-atom interactions --------------- step= 39000 at 19.50000 ps -------------------------------- | E(kin)+E(total)=905.522 E(kin)=622.426 temperature=308.438 | | Etotal =283.096 grad(E)=67.826 E(BOND)=213.079 E(ANGL)=340.521 | | E(DIHE)=0.000 E(IMPR)=100.467 E(VDW )=-283.307 E(ELEC)=-158.903 | | E(CDIH)=1.624 E(NOE )=53.206 E(PLAN)=16.410 | ------------------------------------------------------------------------------- NBONDS: found 63190 intra-atom interactions NBONDS: found 63139 intra-atom interactions NBONDS: found 63122 intra-atom interactions NBONDS: found 63101 intra-atom interactions NBONDS: found 63109 intra-atom interactions %atoms "A -12 -URI -O2' " and "A -13 -ADE -H5' " only 1.43 A apart NBONDS: found 63068 intra-atom interactions %atoms "A -12 -URI -O2' " and "A -13 -ADE -H5' " only 1.46 A apart NBONDS: found 63049 intra-atom interactions --------------- step= 39250 at 19.62500 ps -------------------------------- | E(kin)+E(total)=889.780 E(kin)=610.511 temperature=302.534 | | Etotal =279.269 grad(E)=68.536 E(BOND)=227.337 E(ANGL)=329.274 | | E(DIHE)=0.000 E(IMPR)=93.324 E(VDW )=-279.275 E(ELEC)=-158.921 | | E(CDIH)=3.027 E(NOE )=49.759 E(PLAN)=14.745 | ------------------------------------------------------------------------------- NBONDS: found 62999 intra-atom interactions NBONDS: found 62973 intra-atom interactions NBONDS: found 62912 intra-atom interactions NBONDS: found 62781 intra-atom interactions NBONDS: found 62649 intra-atom interactions NBONDS: found 62588 intra-atom interactions NBONDS: found 62509 intra-atom interactions --------------- step= 39500 at 19.75000 ps -------------------------------- | E(kin)+E(total)=904.879 E(kin)=592.310 temperature=293.514 | | Etotal =312.570 grad(E)=67.490 E(BOND)=218.095 E(ANGL)=353.799 | | E(DIHE)=0.000 E(IMPR)=106.373 E(VDW )=-295.771 E(ELEC)=-147.894 | | E(CDIH)=1.012 E(NOE )=58.409 E(PLAN)=18.548 | ------------------------------------------------------------------------------- NBONDS: found 62480 intra-atom interactions NBONDS: found 62530 intra-atom interactions NBONDS: found 62623 intra-atom interactions NBONDS: found 62738 intra-atom interactions NBONDS: found 62857 intra-atom interactions NBONDS: found 62874 intra-atom interactions --------------- step= 39750 at 19.87500 ps -------------------------------- | E(kin)+E(total)=908.637 E(kin)=624.659 temperature=309.545 | | Etotal =283.978 grad(E)=67.005 E(BOND)=210.126 E(ANGL)=351.695 | | E(DIHE)=0.000 E(IMPR)=88.430 E(VDW )=-288.480 E(ELEC)=-150.982 | | E(CDIH)=1.235 E(NOE )=51.795 E(PLAN)=20.160 | ------------------------------------------------------------------------------- NBONDS: found 62883 intra-atom interactions NBONDS: found 62855 intra-atom interactions NBONDS: found 62861 intra-atom interactions NBONDS: found 62943 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -H5' " only 1.49 A apart NBONDS: found 62939 intra-atom interactions NBONDS: found 62953 intra-atom interactions %atoms "A -13 -ADE -HO2'" and "A -14 -ADE -H5' " only 1.46 A apart NBONDS: found 63056 intra-atom interactions --------------- step= 40000 at 20.00000 ps -------------------------------- | E(kin)+E(total)=897.422 E(kin)=634.883 temperature=314.611 | | Etotal =262.539 grad(E)=65.818 E(BOND)=213.972 E(ANGL)=326.159 | | E(DIHE)=0.000 E(IMPR)=89.737 E(VDW )=-285.772 E(ELEC)=-150.707 | | E(CDIH)=1.669 E(NOE )=50.499 E(PLAN)=16.981 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=897.111 E(kin)=605.446 temperature=300.024 | | Etotal =291.665 grad(E)=67.215 E(BOND)=220.004 E(ANGL)=344.936 | | E(DIHE)=0.000 E(IMPR)=92.404 E(VDW )=-284.882 E(ELEC)=-148.631 | | E(CDIH)=2.091 E(NOE )=49.987 E(PLAN)=15.756 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=9.197 E(kin)=12.703 temperature=6.295 | | Etotal =15.225 grad(E)=1.390 E(BOND)=10.295 E(ANGL)=11.333 | | E(DIHE)=0.000 E(IMPR)=6.350 E(VDW )=4.488 E(ELEC)=6.594 | | E(CDIH)=1.418 E(NOE )=6.012 E(PLAN)=1.886 | ------------------------------------------------------------------------------- --------------- averages for last 40000 steps ----------------------------- | E(kin)+E(total)=900.767 E(kin)=605.362 temperature=299.982 | | Etotal =295.405 grad(E)=66.850 E(BOND)=212.637 E(ANGL)=342.041 | | E(DIHE)=0.000 E(IMPR)=91.965 E(VDW )=-279.673 E(ELEC)=-142.611 | | E(CDIH)=2.482 E(NOE )=52.531 E(PLAN)=16.034 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 40000 steps ----------------------- | E(kin)+E(total)=16.033 E(kin)=13.264 temperature=6.573 | | Etotal =18.831 grad(E)=2.104 E(BOND)=13.154 E(ANGL)=12.230 | | E(DIHE)=0.000 E(IMPR)=7.263 E(VDW )=6.960 E(ELEC)=9.681 | | E(CDIH)=1.662 E(NOE )=7.115 E(PLAN)=2.012 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.05731 -0.04402 0.05876 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR>close refine.tra end %X-PLOR>-ERR: File refine.tra was not open. X-PLOR> X-PLOR>! Compute dynamics average over second half of trajectory. X-PLOR> X-PLOR>evaluate ($steps2=$steps/2) EVALUATE: symbol $STEPS2 set to 20000.0 (real) X-PLOR>dynamics analysis average AVECOR> input=refine.tra ASSFIL: file /csb/pbm/0/dcs/ws/xplor/italy2/refine.tra opened. AVECOR> begin=$steps2 AVECOR> skip=200 AVECOR> stop=$steps AVECOR>end REMARKS FILENAME="/csb/pbm/0/dcs/ws/xplor/italy2/refine.tra" REMARKS DATE:18-Aug-96 01:30:51 created by user: READC: reading file= 1 ISTART= 200 READC: 677 atoms were "free" READC: NUNIt= 1 READC: BEGIn= 20000 SKIP= 200 STOP= 40000 READC: TIMEstep= 0.00050000 ps header= CORD READC: complete. 101 coordinate sets were passed to calling routine AVECOR: average set and RMS have been copied to main set. X-PLOR>close refine.tra end ! disposition=delete doesn't work X-PLOR> X-PLOR>! Final minimization. X-PLOR> X-PLOR>minimize powell nstep=200 nprint=25 end POWELL: number of degrees of freedom= 2031 NBONDS: found 62851 intra-atom interactions NBONDS: found 62848 intra-atom interactions NBONDS: found 62860 intra-atom interactions --------------- cycle= 25 ------ stepsize= 0.0001 ----------------------- | Etotal =-256.489 grad(E)=9.113 E(BOND)=20.467 E(ANGL)=121.051 | | E(DIHE)=0.000 E(IMPR)=15.663 E(VDW )=-295.562 E(ELEC)=-156.014 | | E(CDIH)=0.723 E(NOE )=23.149 E(PLAN)=14.035 | ------------------------------------------------------------------------------- NBONDS: found 62854 intra-atom interactions --------------- cycle= 50 ------ stepsize= 0.0000 ----------------------- | Etotal =-305.764 grad(E)=3.332 E(BOND)=7.894 E(ANGL)=85.960 | | E(DIHE)=0.000 E(IMPR)=14.138 E(VDW )=-295.199 E(ELEC)=-156.139 | | E(CDIH)=0.817 E(NOE )=23.488 E(PLAN)=13.276 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0000 ----------------------- | Etotal =-314.406 grad(E)=1.113 E(BOND)=6.440 E(ANGL)=81.173 | | E(DIHE)=0.000 E(IMPR)=13.273 E(VDW )=-294.390 E(ELEC)=-157.417 | | E(CDIH)=0.907 E(NOE )=23.012 E(PLAN)=12.594 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0000 ----------------------- | Etotal =-317.139 grad(E)=1.526 E(BOND)=6.536 E(ANGL)=80.549 | | E(DIHE)=0.000 E(IMPR)=13.180 E(VDW )=-293.930 E(ELEC)=-158.861 | | E(CDIH)=0.955 E(NOE )=22.428 E(PLAN)=12.005 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0001 ----------------------- | Etotal =-318.998 grad(E)=1.542 E(BOND)=6.562 E(ANGL)=80.201 | | E(DIHE)=0.000 E(IMPR)=13.241 E(VDW )=-293.204 E(ELEC)=-160.713 | | E(CDIH)=0.966 E(NOE )=22.422 E(PLAN)=11.529 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0000 ----------------------- | Etotal =-320.265 grad(E)=1.067 E(BOND)=6.424 E(ANGL)=80.067 | | E(DIHE)=0.000 E(IMPR)=13.266 E(VDW )=-293.030 E(ELEC)=-162.092 | | E(CDIH)=0.927 E(NOE )=22.865 E(PLAN)=11.310 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0001 ----------------------- | Etotal =-321.398 grad(E)=0.796 E(BOND)=6.325 E(ANGL)=79.765 | | E(DIHE)=0.000 E(IMPR)=13.420 E(VDW )=-292.847 E(ELEC)=-163.357 | | E(CDIH)=0.980 E(NOE )=22.967 E(PLAN)=11.350 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0000 ----------------------- | Etotal =-322.029 grad(E)=0.866 E(BOND)=6.306 E(ANGL)=79.394 | | E(DIHE)=0.000 E(IMPR)=13.480 E(VDW )=-292.613 E(ELEC)=-164.211 | | E(CDIH)=1.039 E(NOE )=23.139 E(PLAN)=11.437 | ------------------------------------------------------------------------------- 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 $RMS_BOND set to 0.200871E-02 (real) X-PLOR>evaluate ($v_bond=$violations) EVALUATE: symbol $V_BOND set to 0.000000E+00 (real) X-PLOR>print threshold=5 angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 0 RMS deviation= 0.639 X-PLOR>evaluate ($rms_angl=$result) EVALUATE: symbol $RMS_ANGL set to 0.638578 (real) X-PLOR>evaluate ($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 $V_DIHE set to 0.000000E+00 (real) X-PLOR>print threshold=5 impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 0 RMS deviation= 0.383 X-PLOR>evaluate ($rms_impr=$result) EVALUATE: symbol $RMS_IMPR set to 0.383185 (real) X-PLOR>evaluate ($v_impr=$violations) EVALUATE: symbol $V_IMPR set to 0.000000E+00 (real) X-PLOR>print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 100.000 AVERage=center POTEntial=square-well SQCOnstant= 1.000 SQEXponent= 2 SQOFfset= 0.000 ======================================== set-i-atoms A 11 ADE H8 set-j-atoms A 12 URI H6 R= 5.288 NOE= 4.00 (- 1.00/+ 1.00) Delta= -0.288 E(NOE)= 8.315 NOEPRI: RMS diff. = 0.016, #(violat.> 0.2)= 1 of 928 NOEs NOEPRI: RMS diff. class NIL = 0.016, #(viol.> 0.2)= 1 of 928 NOEs X-PLOR>evaluate ($rms_noe=$result) EVALUATE: symbol $RMS_NOE set to 0.157905E-01 (real) X-PLOR>evaluate ($v_noe=$violations) EVALUATE: symbol $V_NOE set to 1.00000 (real) X-PLOR>print threshold=5 cdih Total number of dihedral angle restraints= 203 overall scale = 800.0000 Number of dihedral angle restraints= 203 Number of violations greater than 5.000: 0 RMS deviation= 0.145 X-PLOR>evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.144917 (real) X-PLOR>evaluate ($v_cdih=$violations) EVALUATE: symbol $V_CDIH set to 0.000000E+00 (real) X-PLOR> X-PLOR>set echo=off message=off end Energy: bond 6.30609, angle 79.3936, dihedral 0, improper 13.4801, NOE 23.1387, c-dihedral 1.03891, planar 11.4371, VdW -292.613, elec -164.211, total -322.029 RMSD: bond 2.008711E-03, angle 0.638578, dihedral 0, improper 0.383185, NOE 1.57905E-02, c-dihedral 0.144917 Violations: bond 0, angle 0, dihedral 0, improper 0, NOE 1, c-dihedral 0 X-PLOR> X-PLOR>write coordinates output=refine.pdb end ASSFIL: file /csb/pbm/0/dcs/ws/xplor/italy2/refine.pdb opened. X-PLOR> X-PLOR>stop CSTACK: size= 200000 used= 227 current= 0 HEAP: maximum use= 135465 current use= 0 X-PLOR: total CPU time= 2841.4873 s X-PLOR: entry time at 01:30:22 18-Aug-96 X-PLOR: exit time at 02:18:01 18-Aug-96