X-PLOR: V3.840 user: on: Alpha/OSF at: 17-Aug-96 02:00:19 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=57631.9866943359 SET> end ! Use 'xplor -s' X-PLOR> X-PLOR>set echo=off message=off end ! Normal use REMARKS FILENAME="/sgi/people/dcs/ws/xplor/italy2.4x/rsf.inp" REMARKS DATE:27-Apr-96 13:37:21 created by user: XPLOR: current counts (number in parenthesis is maximum) NATOM= 677(MAXA= 96000) NBOND= 728(MAXB= 96000) NTHETA= 1299(MAXT= 144000) NGRP= 218(MAXGRP= 96000) NPHI= 0(MAXP= 180000) NIMPHI= 461(MAXIMP= 96000) NDON= 68(MAXPAD= 24000) NACC= 105(MAXPAD= 24000) NNB= 63(MAXNB= 18000) NOE: allocating space for 1000 restraints. XREFIN: allocating space for 300 assignments. X-PLOR> X-PLOR>noe ! Parameters for NOE effective energy term. NOE> ceiling=1000 NOE> averaging * cent NOE> potential * square NOE> sqconstant * 1 NOE> sqexponent * 2 NOE> scale * 100 ! Constant NOE scale throughout the protocol. NOE>end X-PLOR> X-PLOR>parameter PARRDR> nbonds NBDSET> ctonnb=9.5 NBDSET> ctofnb=10.5 NBDSET> cutnb=11.5 NBDSET> tolerance=0.5 NBDSET> rdie NBDSET> switch NBDSET> vswitch NBDSET> end PARRDR>end X-PLOR> X-PLOR>restraints dihedral scale=800 end X-PLOR> X-PLOR>coordinates @dgsa.pdb ! END in PDB file ASSFIL: file /csb/pbm/0/dcs/ws/xplor/italy2/dgsa.pdb opened. COOR>REMARK 5 FILENAME="/csb/pbm/0/dcs/ws/xplor/italy2/dgsa.pdb" COOR>REMARK 5 DATE:16-Aug-96 18:09:00 created by user: COOR>ATOM 1 P GUA A 1 -8.484 10.669 0.784 1.00 0.00 A COOR>ATOM 2 O1P GUA A 1 -9.812 11.331 0.742 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 61890 intra-atom interactions --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-184.286 grad(E)=4.130 E(BOND)=9.469 E(ANGL)=85.602 | | E(DIHE)=0.000 E(IMPR)=13.247 E(VDW )=-255.372 E(ELEC)=-92.044 | | E(CDIH)=0.762 E(NOE )=44.393 E(PLAN)=9.657 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =-198.311 grad(E)=2.432 E(BOND)=8.051 E(ANGL)=86.164 | | E(DIHE)=0.000 E(IMPR)=12.165 E(VDW )=-267.619 E(ELEC)=-95.052 | | E(CDIH)=0.713 E(NOE )=46.059 E(PLAN)=11.207 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0000 ----------------------- | Etotal =-206.537 grad(E)=2.950 E(BOND)=7.322 E(ANGL)=83.660 | | E(DIHE)=0.000 E(IMPR)=12.734 E(VDW )=-270.257 E(ELEC)=-97.926 | | E(CDIH)=0.798 E(NOE )=45.954 E(PLAN)=11.179 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0001 ----------------------- | Etotal =-214.927 grad(E)=2.089 E(BOND)=7.438 E(ANGL)=82.206 | | E(DIHE)=0.000 E(IMPR)=12.911 E(VDW )=-273.299 E(ELEC)=-103.894 | | E(CDIH)=0.683 E(NOE )=47.750 E(PLAN)=11.279 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0000 ----------------------- | Etotal =-220.773 grad(E)=2.351 E(BOND)=7.692 E(ANGL)=83.108 | | E(DIHE)=0.000 E(IMPR)=13.407 E(VDW )=-274.747 E(ELEC)=-109.339 | | E(CDIH)=0.519 E(NOE )=47.220 E(PLAN)=11.368 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0001 ----------------------- | Etotal =-225.406 grad(E)=2.174 E(BOND)=8.194 E(ANGL)=84.822 | | E(DIHE)=0.000 E(IMPR)=12.429 E(VDW )=-278.192 E(ELEC)=-115.389 | | E(CDIH)=0.429 E(NOE )=50.493 E(PLAN)=11.807 | ------------------------------------------------------------------------------- NBONDS: found 62206 intra-atom interactions --------------- cycle= 175 ------ stepsize= 0.0000 ----------------------- | Etotal =-228.252 grad(E)=1.405 E(BOND)=8.199 E(ANGL)=84.718 | | E(DIHE)=0.000 E(IMPR)=13.091 E(VDW )=-278.435 E(ELEC)=-119.847 | | E(CDIH)=0.515 E(NOE )=51.745 E(PLAN)=11.761 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0001 ----------------------- | Etotal =-230.720 grad(E)=1.459 E(BOND)=8.158 E(ANGL)=84.935 | | E(DIHE)=0.000 E(IMPR)=13.104 E(VDW )=-279.349 E(ELEC)=-122.369 | | E(CDIH)=0.633 E(NOE )=52.235 E(PLAN)=11.934 | ------------------------------------------------------------------------------- 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= 0.107367026E+10 ASSVEL: maxwell distribution CENMAS: Information about center of free masses position [A] : 0.05566 -0.00298 0.00211 velocity [A/ps] : 0.35046 0.13973 0.01087 ang. mom. [amu A/ps] : 6745.66931 -6469.29484 -2039.09506 kin. ener. [Kcal/mol] : 1.14831 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.05566 -0.00298 0.00211 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)=365.390 E(kin)=596.110 temperature=295.398 | | Etotal =-230.720 grad(E)=1.459 E(BOND)=8.158 E(ANGL)=84.935 | | E(DIHE)=0.000 E(IMPR)=13.104 E(VDW )=-279.349 E(ELEC)=-122.369 | | E(CDIH)=0.633 E(NOE )=52.235 E(PLAN)=11.934 | ------------------------------------------------------------------------------- NBONDS: found 62314 intra-atom interactions NBONDS: found 62324 intra-atom interactions NBONDS: found 62272 intra-atom interactions NBONDS: found 62224 intra-atom interactions NBONDS: found 62226 intra-atom interactions NBONDS: found 62255 intra-atom interactions NBONDS: found 62319 intra-atom interactions WRITEC: CORD sets starting from step 200 are written every 200 steps WRITEC: where 677 atoms are "free" NBONDS: found 62384 intra-atom interactions NBONDS: found 62450 intra-atom interactions NBONDS: found 62499 intra-atom interactions --------------- step= 250 at 0.12500 ps -------------------------------- | E(kin)+E(total)=969.801 E(kin)=586.090 temperature=290.432 | | Etotal =383.711 grad(E)=68.418 E(BOND)=228.475 E(ANGL)=361.928 | | E(DIHE)=0.000 E(IMPR)=80.252 E(VDW )=-265.821 E(ELEC)=-114.329 | | E(CDIH)=1.126 E(NOE )=75.794 E(PLAN)=16.286 | ------------------------------------------------------------------------------- NBONDS: found 62560 intra-atom interactions NBONDS: found 62596 intra-atom interactions NBONDS: found 62616 intra-atom interactions NBONDS: found 62621 intra-atom interactions NBONDS: found 62572 intra-atom interactions NBONDS: found 62562 intra-atom interactions NBONDS: found 62536 intra-atom interactions NBONDS: found 62461 intra-atom interactions NBONDS: found 62469 intra-atom interactions --------------- step= 500 at 0.25000 ps -------------------------------- | E(kin)+E(total)=946.091 E(kin)=582.142 temperature=288.476 | | Etotal =363.949 grad(E)=66.114 E(BOND)=218.725 E(ANGL)=332.162 | | E(DIHE)=0.000 E(IMPR)=93.799 E(VDW )=-269.570 E(ELEC)=-117.164 | | E(CDIH)=2.356 E(NOE )=87.710 E(PLAN)=15.932 | ------------------------------------------------------------------------------- NBONDS: found 62426 intra-atom interactions NBONDS: found 62432 intra-atom interactions NBONDS: found 62464 intra-atom interactions NBONDS: found 62623 intra-atom interactions NBONDS: found 62696 intra-atom interactions %atoms "A -12 -URI -O5' " and "A -12 -URI -H6 " only 1.46 A apart NBONDS: found 62768 intra-atom interactions NBONDS: found 62809 intra-atom interactions NBONDS: found 62817 intra-atom interactions --------------- step= 750 at 0.37500 ps -------------------------------- | E(kin)+E(total)=984.339 E(kin)=618.705 temperature=306.594 | | Etotal =365.635 grad(E)=67.350 E(BOND)=211.831 E(ANGL)=335.539 | | E(DIHE)=0.000 E(IMPR)=93.764 E(VDW )=-263.169 E(ELEC)=-124.060 | | E(CDIH)=1.097 E(NOE )=93.382 E(PLAN)=17.250 | ------------------------------------------------------------------------------- NBONDS: found 62892 intra-atom interactions NBONDS: found 62944 intra-atom interactions NBONDS: found 62972 intra-atom interactions NBONDS: found 62904 intra-atom interactions NBONDS: found 62878 intra-atom interactions NBONDS: found 62784 intra-atom interactions NBONDS: found 62775 intra-atom interactions NBONDS: found 62783 intra-atom interactions --------------- step= 1000 at 0.50000 ps -------------------------------- | E(kin)+E(total)=923.538 E(kin)=594.144 temperature=294.423 | | Etotal =329.395 grad(E)=65.314 E(BOND)=199.854 E(ANGL)=344.894 | | E(DIHE)=0.000 E(IMPR)=90.716 E(VDW )=-270.463 E(ELEC)=-123.264 | | E(CDIH)=0.334 E(NOE )=71.995 E(PLAN)=15.328 | ------------------------------------------------------------------------------- %atoms "A -8 -CYT -O2 " and "A -14 -ADE -H62 " only 1.32 A apart NBONDS: found 62808 intra-atom interactions %atoms "A -8 -CYT -O2 " and "A -14 -ADE -H62 " only 1.46 A apart NBONDS: found 62825 intra-atom interactions %atoms "A -8 -CYT -O2 " and "A -14 -ADE -H62 " only 1.50 A apart NBONDS: found 62877 intra-atom interactions %atoms "A -8 -CYT -O2 " and "A -14 -ADE -H62 " only 1.46 A apart NBONDS: found 62941 intra-atom interactions %atoms "A -8 -CYT -O2 " and "A -14 -ADE -H62 " only 1.37 A apart NBONDS: found 62864 intra-atom interactions %atoms "A -8 -CYT -O2 " and "A -14 -ADE -H62 " only 1.39 A apart NBONDS: found 62851 intra-atom interactions --------------- step= 1250 at 0.62500 ps -------------------------------- | E(kin)+E(total)=950.054 E(kin)=596.344 temperature=295.513 | | Etotal =353.710 grad(E)=65.798 E(BOND)=193.165 E(ANGL)=368.529 | | E(DIHE)=0.000 E(IMPR)=92.236 E(VDW )=-264.441 E(ELEC)=-123.021 | | E(CDIH)=1.049 E(NOE )=71.361 E(PLAN)=14.833 | ------------------------------------------------------------------------------- %atoms "A -8 -CYT -O2 " and "A -14 -ADE -H62 " only 1.42 A apart NBONDS: found 62737 intra-atom interactions %atoms "A -8 -CYT -O2 " and "A -14 -ADE -H62 " only 1.33 A apart NBONDS: found 62588 intra-atom interactions NBONDS: found 62553 intra-atom interactions NBONDS: found 62549 intra-atom interactions NBONDS: found 62529 intra-atom interactions NBONDS: found 62569 intra-atom interactions NBONDS: found 62539 intra-atom interactions NBONDS: found 62515 intra-atom interactions --------------- step= 1500 at 0.75000 ps -------------------------------- | E(kin)+E(total)=934.477 E(kin)=577.253 temperature=286.053 | | Etotal =357.224 grad(E)=64.314 E(BOND)=206.399 E(ANGL)=344.038 | | E(DIHE)=0.000 E(IMPR)=94.064 E(VDW )=-268.623 E(ELEC)=-129.045 | | E(CDIH)=0.983 E(NOE )=86.319 E(PLAN)=23.088 | ------------------------------------------------------------------------------- NBONDS: found 62458 intra-atom interactions NBONDS: found 62465 intra-atom interactions NBONDS: found 62498 intra-atom interactions NBONDS: found 62523 intra-atom interactions NBONDS: found 62579 intra-atom interactions NBONDS: found 62709 intra-atom interactions NBONDS: found 62874 intra-atom interactions --------------- step= 1750 at 0.87500 ps -------------------------------- | E(kin)+E(total)=941.061 E(kin)=595.293 temperature=294.993 | | Etotal =345.768 grad(E)=64.099 E(BOND)=205.462 E(ANGL)=358.790 | | E(DIHE)=0.000 E(IMPR)=81.366 E(VDW )=-263.952 E(ELEC)=-128.311 | | E(CDIH)=4.456 E(NOE )=73.324 E(PLAN)=14.633 | ------------------------------------------------------------------------------- NBONDS: found 63102 intra-atom interactions NBONDS: found 63252 intra-atom interactions NBONDS: found 63418 intra-atom interactions NBONDS: found 63550 intra-atom interactions NBONDS: found 63786 intra-atom interactions NBONDS: found 63997 intra-atom interactions NBONDS: found 64015 intra-atom interactions NBONDS: found 63993 intra-atom interactions --------------- step= 2000 at 1.00000 ps -------------------------------- | E(kin)+E(total)=955.937 E(kin)=622.900 temperature=308.673 | | Etotal =333.037 grad(E)=64.908 E(BOND)=205.774 E(ANGL)=363.197 | | E(DIHE)=0.000 E(IMPR)=86.216 E(VDW )=-268.346 E(ELEC)=-132.840 | | E(CDIH)=0.753 E(NOE )=62.303 E(PLAN)=15.981 | ------------------------------------------------------------------------------- NBONDS: found 64006 intra-atom interactions NBONDS: found 64057 intra-atom interactions NBONDS: found 64049 intra-atom interactions NBONDS: found 64117 intra-atom interactions NBONDS: found 64104 intra-atom interactions NBONDS: found 64117 intra-atom interactions NBONDS: found 64140 intra-atom interactions NBONDS: found 64097 intra-atom interactions --------------- step= 2250 at 1.12500 ps -------------------------------- | E(kin)+E(total)=955.543 E(kin)=627.999 temperature=311.200 | | Etotal =327.544 grad(E)=65.403 E(BOND)=204.953 E(ANGL)=331.198 | | E(DIHE)=0.000 E(IMPR)=88.067 E(VDW )=-264.529 E(ELEC)=-124.598 | | E(CDIH)=1.500 E(NOE )=73.226 E(PLAN)=17.727 | ------------------------------------------------------------------------------- NBONDS: found 64078 intra-atom interactions NBONDS: found 63987 intra-atom interactions NBONDS: found 63907 intra-atom interactions NBONDS: found 63820 intra-atom interactions NBONDS: found 63752 intra-atom interactions %atoms "A -12 -URI -O5' " and "A -12 -URI -H6 " only 1.47 A apart NBONDS: found 63688 intra-atom interactions %atoms "A -12 -URI -O5' " and "A -12 -URI -H6 " only 1.42 A apart NBONDS: found 63686 intra-atom interactions %atoms "A -12 -URI -O5' " and "A -12 -URI -H6 " only 1.43 A apart NBONDS: found 63712 intra-atom interactions --------------- step= 2500 at 1.25000 ps -------------------------------- | E(kin)+E(total)=942.744 E(kin)=599.534 temperature=297.094 | | Etotal =343.210 grad(E)=67.186 E(BOND)=199.050 E(ANGL)=353.835 | | E(DIHE)=0.000 E(IMPR)=91.823 E(VDW )=-270.882 E(ELEC)=-131.915 | | E(CDIH)=0.772 E(NOE )=82.777 E(PLAN)=17.750 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=942.285 E(kin)=603.314 temperature=298.968 | | Etotal =338.971 grad(E)=64.796 E(BOND)=205.197 E(ANGL)=340.342 | | E(DIHE)=0.000 E(IMPR)=87.626 E(VDW )=-267.780 E(ELEC)=-125.326 | | E(CDIH)=2.073 E(NOE )=79.829 E(PLAN)=17.010 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=41.082 E(kin)=22.213 temperature=11.008 | | Etotal =29.566 grad(E)=2.034 E(BOND)=12.670 E(ANGL)=16.376 | | E(DIHE)=0.000 E(IMPR)=7.021 E(VDW )=6.467 E(ELEC)=7.893 | | E(CDIH)=1.252 E(NOE )=9.375 E(PLAN)=2.119 | ------------------------------------------------------------------------------- %atoms "A -12 -URI -O5' " and "A -12 -URI -H6 " only 1.44 A apart NBONDS: found 63748 intra-atom interactions NBONDS: found 63744 intra-atom interactions %atoms "A -8 -CYT -O2 " and "A -14 -ADE -H62 " only 1.49 A apart NBONDS: found 63742 intra-atom interactions %atoms "A -8 -CYT -O2 " and "A -14 -ADE -H62 " only 1.50 A apart NBONDS: found 63714 intra-atom interactions NBONDS: found 63758 intra-atom interactions %atoms "A -8 -CYT -O2 " and "A -14 -ADE -H62 " only 1.47 A apart NBONDS: found 63763 intra-atom interactions %atoms "A -8 -CYT -O2 " and "A -14 -ADE -H62 " only 1.37 A apart NBONDS: found 63786 intra-atom interactions --------------- step= 2750 at 1.37500 ps -------------------------------- | E(kin)+E(total)=952.850 E(kin)=601.966 temperature=298.300 | | Etotal =350.883 grad(E)=68.434 E(BOND)=203.493 E(ANGL)=370.141 | | E(DIHE)=0.000 E(IMPR)=100.363 E(VDW )=-261.449 E(ELEC)=-142.801 | | E(CDIH)=1.114 E(NOE )=64.096 E(PLAN)=15.927 | ------------------------------------------------------------------------------- NBONDS: found 63799 intra-atom interactions NBONDS: found 63780 intra-atom interactions NBONDS: found 63747 intra-atom interactions NBONDS: found 63770 intra-atom interactions NBONDS: found 63683 intra-atom interactions NBONDS: found 63655 intra-atom interactions NBONDS: found 63632 intra-atom interactions NBONDS: found 63625 intra-atom interactions --------------- step= 3000 at 1.50000 ps -------------------------------- | E(kin)+E(total)=940.934 E(kin)=587.687 temperature=291.224 | | Etotal =353.246 grad(E)=67.046 E(BOND)=228.200 E(ANGL)=334.092 | | E(DIHE)=0.000 E(IMPR)=90.925 E(VDW )=-263.798 E(ELEC)=-123.820 | | E(CDIH)=2.003 E(NOE )=71.567 E(PLAN)=14.078 | ------------------------------------------------------------------------------- NBONDS: found 63550 intra-atom interactions NBONDS: found 63419 intra-atom interactions NBONDS: found 63418 intra-atom interactions NBONDS: found 63363 intra-atom interactions NBONDS: found 63286 intra-atom interactions NBONDS: found 63316 intra-atom interactions NBONDS: found 63279 intra-atom interactions NBONDS: found 63262 intra-atom interactions NBONDS: found 63272 intra-atom interactions --------------- step= 3250 at 1.62500 ps -------------------------------- | E(kin)+E(total)=918.362 E(kin)=576.718 temperature=285.788 | | Etotal =341.644 grad(E)=64.771 E(BOND)=221.052 E(ANGL)=345.187 | | E(DIHE)=0.000 E(IMPR)=85.715 E(VDW )=-272.676 E(ELEC)=-135.812 | | E(CDIH)=0.590 E(NOE )=82.830 E(PLAN)=14.759 | ------------------------------------------------------------------------------- NBONDS: found 63280 intra-atom interactions NBONDS: found 63258 intra-atom interactions NBONDS: found 63228 intra-atom interactions NBONDS: found 63216 intra-atom interactions NBONDS: found 63244 intra-atom interactions %atoms "A -12 -URI -O5' " and "A -12 -URI -H6 " only 1.48 A apart NBONDS: found 63256 intra-atom interactions %atoms "A -12 -URI -O5' " and "A -12 -URI -H6 " only 1.48 A apart NBONDS: found 63254 intra-atom interactions NBONDS: found 63232 intra-atom interactions NBONDS: found 63176 intra-atom interactions --------------- step= 3500 at 1.75000 ps -------------------------------- | E(kin)+E(total)=943.921 E(kin)=588.131 temperature=291.444 | | Etotal =355.789 grad(E)=69.066 E(BOND)=221.728 E(ANGL)=347.616 | | E(DIHE)=0.000 E(IMPR)=94.576 E(VDW )=-273.977 E(ELEC)=-142.050 | | E(CDIH)=2.407 E(NOE )=89.101 E(PLAN)=16.388 | ------------------------------------------------------------------------------- NBONDS: found 63190 intra-atom interactions NBONDS: found 63156 intra-atom interactions NBONDS: found 63054 intra-atom interactions NBONDS: found 63022 intra-atom interactions NBONDS: found 62996 intra-atom interactions NBONDS: found 63039 intra-atom interactions NBONDS: found 63067 intra-atom interactions --------------- step= 3750 at 1.87500 ps -------------------------------- | E(kin)+E(total)=951.505 E(kin)=593.661 temperature=294.184 | | Etotal =357.844 grad(E)=65.906 E(BOND)=227.791 E(ANGL)=338.600 | | E(DIHE)=0.000 E(IMPR)=87.736 E(VDW )=-270.555 E(ELEC)=-123.806 | | E(CDIH)=3.558 E(NOE )=78.007 E(PLAN)=16.512 | ------------------------------------------------------------------------------- NBONDS: found 63096 intra-atom interactions NBONDS: found 63118 intra-atom interactions NBONDS: found 63163 intra-atom interactions NBONDS: found 63195 intra-atom interactions NBONDS: found 63277 intra-atom interactions NBONDS: found 63353 intra-atom interactions %atoms "A -12 -URI -O5' " and "A -12 -URI -H6 " only 1.44 A apart NBONDS: found 63399 intra-atom interactions --------------- step= 4000 at 2.00000 ps -------------------------------- | E(kin)+E(total)=926.374 E(kin)=590.572 temperature=292.653 | | Etotal =335.803 grad(E)=66.245 E(BOND)=188.879 E(ANGL)=346.977 | | E(DIHE)=0.000 E(IMPR)=92.790 E(VDW )=-258.437 E(ELEC)=-123.057 | | E(CDIH)=1.833 E(NOE )=70.806 E(PLAN)=16.013 | ------------------------------------------------------------------------------- %atoms "A -12 -URI -O5' " and "A -12 -URI -H6 " only 1.49 A apart NBONDS: found 63490 intra-atom interactions NBONDS: found 63602 intra-atom interactions NBONDS: found 63634 intra-atom interactions NBONDS: found 63634 intra-atom interactions NBONDS: found 63670 intra-atom interactions NBONDS: found 63636 intra-atom interactions %atoms "A -8 -CYT -O2 " and "A -14 -ADE -H62 " only 1.49 A apart NBONDS: found 63622 intra-atom interactions --------------- step= 4250 at 2.12500 ps -------------------------------- | E(kin)+E(total)=933.582 E(kin)=617.649 temperature=306.071 | | Etotal =315.933 grad(E)=64.702 E(BOND)=186.432 E(ANGL)=341.047 | | E(DIHE)=0.000 E(IMPR)=91.194 E(VDW )=-268.871 E(ELEC)=-128.831 | | E(CDIH)=3.075 E(NOE )=75.618 E(PLAN)=16.269 | ------------------------------------------------------------------------------- NBONDS: found 63603 intra-atom interactions NBONDS: found 63555 intra-atom interactions NBONDS: found 63440 intra-atom interactions NBONDS: found 63369 intra-atom interactions NBONDS: found 63294 intra-atom interactions NBONDS: found 63251 intra-atom interactions NBONDS: found 63259 intra-atom interactions NBONDS: found 63164 intra-atom interactions NBONDS: found 63130 intra-atom interactions NBONDS: found 63101 intra-atom interactions --------------- step= 4500 at 2.25000 ps -------------------------------- | E(kin)+E(total)=943.206 E(kin)=586.027 temperature=290.401 | | Etotal =357.179 grad(E)=69.127 E(BOND)=220.453 E(ANGL)=344.348 | | E(DIHE)=0.000 E(IMPR)=92.703 E(VDW )=-272.712 E(ELEC)=-123.144 | | E(CDIH)=1.086 E(NOE )=75.424 E(PLAN)=19.021 | ------------------------------------------------------------------------------- NBONDS: found 63088 intra-atom interactions NBONDS: found 63155 intra-atom interactions NBONDS: found 63243 intra-atom interactions NBONDS: found 63242 intra-atom interactions %atoms "A -12 -URI -O5' " and "A -12 -URI -H6 " only 1.48 A apart NBONDS: found 63262 intra-atom interactions %atoms "A -12 -URI -O5' " and "A -12 -URI -H6 " only 1.48 A apart NBONDS: found 63332 intra-atom interactions %atoms "A -12 -URI -O5' " and "A -12 -URI -H6 " only 1.50 A apart NBONDS: found 63360 intra-atom interactions NBONDS: found 63443 intra-atom interactions NBONDS: found 63426 intra-atom interactions --------------- step= 4750 at 2.37500 ps -------------------------------- | E(kin)+E(total)=930.505 E(kin)=601.082 temperature=297.862 | | Etotal =329.423 grad(E)=65.196 E(BOND)=194.754 E(ANGL)=345.451 | | E(DIHE)=0.000 E(IMPR)=96.893 E(VDW )=-264.154 E(ELEC)=-127.180 | | E(CDIH)=1.807 E(NOE )=65.291 E(PLAN)=16.560 | ------------------------------------------------------------------------------- NBONDS: found 63412 intra-atom interactions NBONDS: found 63445 intra-atom interactions NBONDS: found 63473 intra-atom interactions NBONDS: found 63469 intra-atom interactions NBONDS: found 63420 intra-atom interactions NBONDS: found 63371 intra-atom interactions NBONDS: found 63412 intra-atom interactions NBONDS: found 63419 intra-atom interactions NBONDS: found 63469 intra-atom interactions --------------- step= 5000 at 2.50000 ps -------------------------------- | E(kin)+E(total)=923.526 E(kin)=610.766 temperature=302.660 | | Etotal =312.760 grad(E)=66.484 E(BOND)=207.592 E(ANGL)=328.343 | | E(DIHE)=0.000 E(IMPR)=87.475 E(VDW )=-277.301 E(ELEC)=-128.317 | | E(CDIH)=3.262 E(NOE )=75.301 E(PLAN)=16.405 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=939.664 E(kin)=605.573 temperature=300.087 | | Etotal =334.091 grad(E)=65.971 E(BOND)=207.022 E(ANGL)=341.261 | | E(DIHE)=0.000 E(IMPR)=90.193 E(VDW )=-269.063 E(ELEC)=-131.155 | | E(CDIH)=2.121 E(NOE )=77.031 E(PLAN)=16.681 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=10.989 E(kin)=12.435 temperature=6.162 | | Etotal =16.265 grad(E)=1.604 E(BOND)=9.686 E(ANGL)=11.928 | | E(DIHE)=0.000 E(IMPR)=6.776 E(VDW )=5.407 E(ELEC)=6.286 | | E(CDIH)=1.477 E(NOE )=6.426 E(PLAN)=2.414 | ------------------------------------------------------------------------------- --------------- averages for last 5000 steps ----------------------------- | E(kin)+E(total)=940.975 E(kin)=604.444 temperature=299.527 | | Etotal =336.531 grad(E)=65.384 E(BOND)=206.109 E(ANGL)=340.802 | | E(DIHE)=0.000 E(IMPR)=88.910 E(VDW )=-268.421 E(ELEC)=-128.240 | | E(CDIH)=2.097 E(NOE )=78.430 E(PLAN)=16.846 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 5000 steps ----------------------- | E(kin)+E(total)=30.099 E(kin)=18.036 temperature=8.938 | | Etotal =23.986 grad(E)=1.924 E(BOND)=11.314 E(ANGL)=14.333 | | E(DIHE)=0.000 E(IMPR)=7.018 E(VDW )=5.995 E(ELEC)=7.707 | | E(CDIH)=1.369 E(NOE )=8.158 E(PLAN)=2.277 | ------------------------------------------------------------------------------- NBONDS: found 63602 intra-atom interactions NBONDS: found 63694 intra-atom interactions NBONDS: found 63783 intra-atom interactions NBONDS: found 63873 intra-atom interactions NBONDS: found 63958 intra-atom interactions NBONDS: found 63956 intra-atom interactions %atoms "A -12 -URI -O5' " and "A -12 -URI -H6 " only 1.47 A apart NBONDS: found 64039 intra-atom interactions %atoms "A -12 -URI -O5' " and "A -12 -URI -H6 " only 1.46 A apart NBONDS: found 64097 intra-atom interactions %atoms "A -12 -URI -O5' " and "A -12 -URI -H6 " only 1.44 A apart NBONDS: found 64131 intra-atom interactions NBONDS: found 64143 intra-atom interactions --------------- step= 5250 at 2.62500 ps -------------------------------- | E(kin)+E(total)=958.338 E(kin)=617.646 temperature=306.069 | | Etotal =340.693 grad(E)=67.904 E(BOND)=197.950 E(ANGL)=348.377 | | E(DIHE)=0.000 E(IMPR)=88.070 E(VDW )=-263.551 E(ELEC)=-120.389 | | E(CDIH)=0.649 E(NOE )=74.504 E(PLAN)=15.083 | ------------------------------------------------------------------------------- NBONDS: found 64203 intra-atom interactions %atoms "A -11 -ADE -H2' " and "A -12 -URI -O4' " only 1.48 A apart NBONDS: found 64176 intra-atom interactions %atoms "A -11 -ADE -H2' " and "A -12 -URI -O4' " only 1.47 A apart NBONDS: found 64151 intra-atom interactions NBONDS: found 64090 intra-atom interactions NBONDS: found 64053 intra-atom interactions NBONDS: found 63926 intra-atom interactions NBONDS: found 63888 intra-atom interactions NBONDS: found 63843 intra-atom interactions NBONDS: found 63779 intra-atom interactions --------------- step= 5500 at 2.75000 ps -------------------------------- | E(kin)+E(total)=940.024 E(kin)=593.382 temperature=294.046 | | Etotal =346.642 grad(E)=66.925 E(BOND)=218.894 E(ANGL)=329.125 | | E(DIHE)=0.000 E(IMPR)=90.100 E(VDW )=-275.228 E(ELEC)=-127.929 | | E(CDIH)=0.032 E(NOE )=95.944 E(PLAN)=15.704 | ------------------------------------------------------------------------------- NBONDS: found 63707 intra-atom interactions NBONDS: found 63699 intra-atom interactions %atoms "A -12 -URI -O5' " and "A -12 -URI -H6 " only 1.50 A apart NBONDS: found 63674 intra-atom interactions NBONDS: found 63668 intra-atom interactions NBONDS: found 63675 intra-atom interactions NBONDS: found 63757 intra-atom interactions NBONDS: found 63835 intra-atom interactions NBONDS: found 63912 intra-atom interactions NBONDS: found 63972 intra-atom interactions --------------- step= 5750 at 2.87500 ps -------------------------------- | E(kin)+E(total)=937.185 E(kin)=615.231 temperature=304.873 | | Etotal =321.954 grad(E)=65.955 E(BOND)=204.003 E(ANGL)=320.456 | | E(DIHE)=0.000 E(IMPR)=95.722 E(VDW )=-267.751 E(ELEC)=-135.079 | | E(CDIH)=3.306 E(NOE )=85.800 E(PLAN)=15.497 | ------------------------------------------------------------------------------- NBONDS: found 64029 intra-atom interactions NBONDS: found 64104 intra-atom interactions NBONDS: found 64047 intra-atom interactions NBONDS: found 64072 intra-atom interactions NBONDS: found 64186 intra-atom interactions NBONDS: found 64162 intra-atom interactions NBONDS: found 64173 intra-atom interactions NBONDS: found 64101 intra-atom interactions --------------- step= 6000 at 3.00000 ps -------------------------------- | E(kin)+E(total)=931.724 E(kin)=627.386 temperature=310.896 | | Etotal =304.339 grad(E)=67.280 E(BOND)=197.124 E(ANGL)=335.761 | | E(DIHE)=0.000 E(IMPR)=87.201 E(VDW )=-264.532 E(ELEC)=-137.025 | | E(CDIH)=3.229 E(NOE )=65.236 E(PLAN)=17.345 | ------------------------------------------------------------------------------- NBONDS: found 63944 intra-atom interactions NBONDS: found 63884 intra-atom interactions %atoms "A -13 -ADE -HO2'" and "A -14 -ADE -H5' " only 1.46 A apart NBONDS: found 63785 intra-atom interactions NBONDS: found 63646 intra-atom interactions NBONDS: found 63618 intra-atom interactions NBONDS: found 63587 intra-atom interactions NBONDS: found 63656 intra-atom interactions NBONDS: found 63719 intra-atom interactions NBONDS: found 63770 intra-atom interactions --------------- step= 6250 at 3.12500 ps -------------------------------- | E(kin)+E(total)=920.038 E(kin)=585.129 temperature=289.956 | | Etotal =334.909 grad(E)=68.287 E(BOND)=202.466 E(ANGL)=354.049 | | E(DIHE)=0.000 E(IMPR)=95.689 E(VDW )=-279.224 E(ELEC)=-128.809 | | E(CDIH)=2.027 E(NOE )=68.159 E(PLAN)=20.550 | ------------------------------------------------------------------------------- NBONDS: found 63801 intra-atom interactions NBONDS: found 63899 intra-atom interactions NBONDS: found 63971 intra-atom interactions NBONDS: found 64054 intra-atom interactions NBONDS: found 64107 intra-atom interactions NBONDS: found 64170 intra-atom interactions NBONDS: found 64261 intra-atom interactions NBONDS: found 64344 intra-atom interactions --------------- step= 6500 at 3.25000 ps -------------------------------- | E(kin)+E(total)=905.654 E(kin)=600.985 temperature=297.813 | | Etotal =304.669 grad(E)=67.218 E(BOND)=211.115 E(ANGL)=326.792 | | E(DIHE)=0.000 E(IMPR)=83.064 E(VDW )=-273.543 E(ELEC)=-137.012 | | E(CDIH)=0.622 E(NOE )=80.489 E(PLAN)=13.142 | ------------------------------------------------------------------------------- NBONDS: found 64380 intra-atom interactions NBONDS: found 64390 intra-atom interactions NBONDS: found 64361 intra-atom interactions %atoms "A -8 -CYT -O2 " and "A -14 -ADE -H62 " only 1.42 A apart NBONDS: found 64395 intra-atom interactions NBONDS: found 64374 intra-atom interactions %atoms "A -12 -URI -O5' " and "A -12 -URI -H6 " only 1.47 A apart NBONDS: found 64351 intra-atom interactions %atoms "A -12 -URI -O5' " and "A -12 -URI -H6 " only 1.44 A apart NBONDS: found 64363 intra-atom interactions %atoms "A -12 -URI -O5' " and "A -12 -URI -H6 " only 1.46 A apart NBONDS: found 64316 intra-atom interactions NBONDS: found 64243 intra-atom interactions --------------- step= 6750 at 3.37500 ps -------------------------------- | E(kin)+E(total)=914.259 E(kin)=623.187 temperature=308.815 | | Etotal =291.072 grad(E)=63.450 E(BOND)=217.499 E(ANGL)=311.543 | | E(DIHE)=0.000 E(IMPR)=83.743 E(VDW )=-267.705 E(ELEC)=-128.605 | | E(CDIH)=1.662 E(NOE )=58.810 E(PLAN)=14.125 | ------------------------------------------------------------------------------- NBONDS: found 64256 intra-atom interactions NBONDS: found 64308 intra-atom interactions NBONDS: found 64235 intra-atom interactions NBONDS: found 64222 intra-atom interactions NBONDS: found 64262 intra-atom interactions NBONDS: found 64248 intra-atom interactions NBONDS: found 64237 intra-atom interactions NBONDS: found 64234 intra-atom interactions --------------- step= 7000 at 3.50000 ps -------------------------------- | E(kin)+E(total)=926.352 E(kin)=607.135 temperature=300.861 | | Etotal =319.218 grad(E)=67.002 E(BOND)=212.229 E(ANGL)=330.436 | | E(DIHE)=0.000 E(IMPR)=96.487 E(VDW )=-279.673 E(ELEC)=-136.754 | | E(CDIH)=2.226 E(NOE )=76.402 E(PLAN)=17.865 | ------------------------------------------------------------------------------- NBONDS: found 64258 intra-atom interactions NBONDS: found 64227 intra-atom interactions NBONDS: found 64178 intra-atom interactions NBONDS: found 64174 intra-atom interactions NBONDS: found 64177 intra-atom interactions NBONDS: found 64229 intra-atom interactions NBONDS: found 64248 intra-atom interactions NBONDS: found 64269 intra-atom interactions NBONDS: found 64289 intra-atom interactions --------------- step= 7250 at 3.62500 ps -------------------------------- | E(kin)+E(total)=933.676 E(kin)=615.534 temperature=305.023 | | Etotal =318.141 grad(E)=65.712 E(BOND)=210.774 E(ANGL)=329.595 | | E(DIHE)=0.000 E(IMPR)=94.206 E(VDW )=-263.987 E(ELEC)=-133.038 | | E(CDIH)=2.428 E(NOE )=65.308 E(PLAN)=12.855 | ------------------------------------------------------------------------------- NBONDS: found 64308 intra-atom interactions NBONDS: found 64330 intra-atom interactions NBONDS: found 64303 intra-atom interactions NBONDS: found 64223 intra-atom interactions NBONDS: found 64179 intra-atom interactions NBONDS: found 64167 intra-atom interactions NBONDS: found 64131 intra-atom interactions NBONDS: found 64107 intra-atom interactions NBONDS: found 64074 intra-atom interactions NBONDS: found 64066 intra-atom interactions --------------- step= 7500 at 3.75000 ps -------------------------------- | E(kin)+E(total)=934.660 E(kin)=605.552 temperature=300.076 | | Etotal =329.108 grad(E)=66.259 E(BOND)=207.635 E(ANGL)=329.036 | | E(DIHE)=0.000 E(IMPR)=99.809 E(VDW )=-266.878 E(ELEC)=-125.847 | | E(CDIH)=3.240 E(NOE )=67.669 E(PLAN)=14.445 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=931.529 E(kin)=605.424 temperature=300.013 | | Etotal =326.105 grad(E)=66.586 E(BOND)=208.117 E(ANGL)=338.811 | | E(DIHE)=0.000 E(IMPR)=92.145 E(VDW )=-270.853 E(ELEC)=-132.355 | | E(CDIH)=2.341 E(NOE )=71.856 E(PLAN)=16.042 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=14.435 E(kin)=12.222 temperature=6.057 | | Etotal =18.534 grad(E)=1.459 E(BOND)=9.611 E(ANGL)=12.781 | | E(DIHE)=0.000 E(IMPR)=6.890 E(VDW )=6.659 E(ELEC)=5.834 | | E(CDIH)=1.575 E(NOE )=8.615 E(PLAN)=2.212 | ------------------------------------------------------------------------------- --------------- averages for last 7500 steps ----------------------------- | E(kin)+E(total)=937.826 E(kin)=604.770 temperature=299.689 | | Etotal =333.056 grad(E)=65.784 E(BOND)=206.779 E(ANGL)=340.138 | | E(DIHE)=0.000 E(IMPR)=89.988 E(VDW )=-269.232 E(ELEC)=-129.612 | | E(CDIH)=2.178 E(NOE )=76.239 E(PLAN)=16.578 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 7500 steps ----------------------- | E(kin)+E(total)=26.330 E(kin)=16.336 temperature=8.095 | | Etotal =22.852 grad(E)=1.870 E(BOND)=10.818 E(ANGL)=13.867 | | E(DIHE)=0.000 E(IMPR)=7.140 E(VDW )=6.329 E(ELEC)=7.396 | | E(CDIH)=1.446 E(NOE )=8.872 E(PLAN)=2.287 | ------------------------------------------------------------------------------- NBONDS: found 64037 intra-atom interactions NBONDS: found 63971 intra-atom interactions NBONDS: found 63944 intra-atom interactions NBONDS: found 63835 intra-atom interactions NBONDS: found 63810 intra-atom interactions NBONDS: found 63794 intra-atom interactions NBONDS: found 63789 intra-atom interactions NBONDS: found 63732 intra-atom interactions NBONDS: found 63612 intra-atom interactions --------------- step= 7750 at 3.87500 ps -------------------------------- | E(kin)+E(total)=921.197 E(kin)=615.153 temperature=304.834 | | Etotal =306.044 grad(E)=64.631 E(BOND)=208.985 E(ANGL)=329.232 | | E(DIHE)=0.000 E(IMPR)=89.158 E(VDW )=-268.228 E(ELEC)=-141.672 | | E(CDIH)=0.736 E(NOE )=71.079 E(PLAN)=16.754 | ------------------------------------------------------------------------------- %atoms "A -12 -URI -O5' " and "A -12 -URI -H6 " only 1.47 A apart NBONDS: found 63545 intra-atom interactions %atoms "A -12 -URI -O5' " and "A -12 -URI -H6 " only 1.45 A apart NBONDS: found 63514 intra-atom interactions %atoms "A -12 -URI -O5' " and "A -12 -URI -H6 " only 1.42 A apart NBONDS: found 63434 intra-atom interactions %atoms "A -12 -URI -O5' " and "A -12 -URI -H6 " only 1.44 A apart NBONDS: found 63453 intra-atom interactions NBONDS: found 63512 intra-atom interactions NBONDS: found 63538 intra-atom interactions NBONDS: found 63587 intra-atom interactions --------------- step= 8000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=924.786 E(kin)=604.644 temperature=299.627 | | Etotal =320.142 grad(E)=64.690 E(BOND)=206.960 E(ANGL)=327.955 | | E(DIHE)=0.000 E(IMPR)=105.119 E(VDW )=-275.211 E(ELEC)=-138.855 | | E(CDIH)=1.239 E(NOE )=78.582 E(PLAN)=14.353 | ------------------------------------------------------------------------------- NBONDS: found 63638 intra-atom interactions NBONDS: found 63662 intra-atom interactions NBONDS: found 63729 intra-atom interactions NBONDS: found 63802 intra-atom interactions NBONDS: found 63898 intra-atom interactions NBONDS: found 63925 intra-atom interactions NBONDS: found 63925 intra-atom interactions NBONDS: found 63955 intra-atom interactions NBONDS: found 63927 intra-atom interactions NBONDS: found 63924 intra-atom interactions --------------- step= 8250 at 4.12500 ps -------------------------------- | E(kin)+E(total)=929.444 E(kin)=634.931 temperature=314.635 | | Etotal =294.512 grad(E)=66.369 E(BOND)=195.700 E(ANGL)=330.014 | | E(DIHE)=0.000 E(IMPR)=89.682 E(VDW )=-268.886 E(ELEC)=-136.064 | | E(CDIH)=5.732 E(NOE )=63.925 E(PLAN)=14.410 | ------------------------------------------------------------------------------- NBONDS: found 63941 intra-atom interactions NBONDS: found 63915 intra-atom interactions NBONDS: found 63793 intra-atom interactions NBONDS: found 63767 intra-atom interactions NBONDS: found 63800 intra-atom interactions NBONDS: found 63787 intra-atom interactions NBONDS: found 63760 intra-atom interactions NBONDS: found 63761 intra-atom interactions NBONDS: found 63741 intra-atom interactions --------------- step= 8500 at 4.25000 ps -------------------------------- | E(kin)+E(total)=916.376 E(kin)=607.725 temperature=301.153 | | Etotal =308.652 grad(E)=67.859 E(BOND)=208.725 E(ANGL)=350.475 | | E(DIHE)=0.000 E(IMPR)=79.466 E(VDW )=-277.535 E(ELEC)=-139.114 | | E(CDIH)=1.138 E(NOE )=69.522 E(PLAN)=15.974 | ------------------------------------------------------------------------------- NBONDS: found 63703 intra-atom interactions NBONDS: found 63679 intra-atom interactions NBONDS: found 63688 intra-atom interactions NBONDS: found 63695 intra-atom interactions NBONDS: found 63720 intra-atom interactions NBONDS: found 63788 intra-atom interactions %atoms "A -12 -URI -O5' " and "A -12 -URI -H6 " only 1.48 A apart NBONDS: found 63769 intra-atom interactions NBONDS: found 63859 intra-atom interactions NBONDS: found 63938 intra-atom interactions NBONDS: found 63961 intra-atom interactions --------------- step= 8750 at 4.37500 ps -------------------------------- | E(kin)+E(total)=938.067 E(kin)=579.994 temperature=287.411 | | Etotal =358.073 grad(E)=64.935 E(BOND)=228.330 E(ANGL)=358.267 | | E(DIHE)=0.000 E(IMPR)=101.330 E(VDW )=-281.125 E(ELEC)=-139.324 | | E(CDIH)=3.210 E(NOE )=72.165 E(PLAN)=15.221 | ------------------------------------------------------------------------------- NBONDS: found 64031 intra-atom interactions NBONDS: found 64065 intra-atom interactions NBONDS: found 64113 intra-atom interactions NBONDS: found 64145 intra-atom interactions NBONDS: found 64199 intra-atom interactions NBONDS: found 64214 intra-atom interactions NBONDS: found 64233 intra-atom interactions NBONDS: found 64193 intra-atom interactions NBONDS: found 64081 intra-atom interactions --------------- step= 9000 at 4.50000 ps -------------------------------- | E(kin)+E(total)=917.815 E(kin)=607.774 temperature=301.178 | | Etotal =310.041 grad(E)=67.004 E(BOND)=208.107 E(ANGL)=340.872 | | E(DIHE)=0.000 E(IMPR)=79.044 E(VDW )=-277.115 E(ELEC)=-135.136 | | E(CDIH)=1.371 E(NOE )=78.843 E(PLAN)=14.055 | ------------------------------------------------------------------------------- NBONDS: found 64034 intra-atom interactions NBONDS: found 64016 intra-atom interactions NBONDS: found 63995 intra-atom interactions NBONDS: found 63977 intra-atom interactions NBONDS: found 63989 intra-atom interactions NBONDS: found 64062 intra-atom interactions NBONDS: found 64122 intra-atom interactions NBONDS: found 64153 intra-atom interactions --------------- step= 9250 at 4.62500 ps -------------------------------- | E(kin)+E(total)=925.361 E(kin)=595.308 temperature=295.000 | | Etotal =330.053 grad(E)=66.589 E(BOND)=202.961 E(ANGL)=353.911 | | E(DIHE)=0.000 E(IMPR)=79.949 E(VDW )=-264.221 E(ELEC)=-128.208 | | E(CDIH)=4.261 E(NOE )=65.910 E(PLAN)=15.490 | ------------------------------------------------------------------------------- NBONDS: found 64203 intra-atom interactions NBONDS: found 64197 intra-atom interactions NBONDS: found 64220 intra-atom interactions NBONDS: found 64252 intra-atom interactions NBONDS: found 64253 intra-atom interactions NBONDS: found 64204 intra-atom interactions NBONDS: found 64206 intra-atom interactions NBONDS: found 64200 intra-atom interactions --------------- step= 9500 at 4.75000 ps -------------------------------- | E(kin)+E(total)=934.083 E(kin)=592.516 temperature=293.617 | | Etotal =341.567 grad(E)=65.396 E(BOND)=215.408 E(ANGL)=348.887 | | E(DIHE)=0.000 E(IMPR)=87.922 E(VDW )=-262.942 E(ELEC)=-135.089 | | E(CDIH)=1.721 E(NOE )=69.052 E(PLAN)=16.608 | ------------------------------------------------------------------------------- NBONDS: found 64182 intra-atom interactions NBONDS: found 64186 intra-atom interactions NBONDS: found 64205 intra-atom interactions NBONDS: found 64185 intra-atom interactions NBONDS: found 64228 intra-atom interactions NBONDS: found 64244 intra-atom interactions NBONDS: found 64243 intra-atom interactions NBONDS: found 64275 intra-atom interactions --------------- step= 9750 at 4.87500 ps -------------------------------- | E(kin)+E(total)=947.628 E(kin)=615.552 temperature=305.032 | | Etotal =332.076 grad(E)=67.567 E(BOND)=208.569 E(ANGL)=351.909 | | E(DIHE)=0.000 E(IMPR)=86.733 E(VDW )=-268.215 E(ELEC)=-139.484 | | E(CDIH)=0.750 E(NOE )=70.250 E(PLAN)=21.564 | ------------------------------------------------------------------------------- NBONDS: found 64412 intra-atom interactions NBONDS: found 64493 intra-atom interactions NBONDS: found 64553 intra-atom interactions NBONDS: found 64614 intra-atom interactions NBONDS: found 64708 intra-atom interactions NBONDS: found 64702 intra-atom interactions NBONDS: found 64741 intra-atom interactions NBONDS: found 64722 intra-atom interactions NBONDS: found 64738 intra-atom interactions --------------- step= 10000 at 5.00000 ps -------------------------------- | E(kin)+E(total)=906.623 E(kin)=606.165 temperature=300.380 | | Etotal =300.457 grad(E)=68.034 E(BOND)=220.956 E(ANGL)=308.566 | | E(DIHE)=0.000 E(IMPR)=95.434 E(VDW )=-269.525 E(ELEC)=-145.061 | | E(CDIH)=2.630 E(NOE )=66.045 E(PLAN)=21.411 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=926.528 E(kin)=605.600 temperature=300.100 | | Etotal =320.928 grad(E)=66.294 E(BOND)=212.792 E(ANGL)=335.262 | | E(DIHE)=0.000 E(IMPR)=90.722 E(VDW )=-270.945 E(ELEC)=-135.326 | | E(CDIH)=2.292 E(NOE )=69.607 E(PLAN)=16.522 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=9.989 E(kin)=12.462 temperature=6.176 | | Etotal =15.608 grad(E)=1.541 E(BOND)=9.678 E(ANGL)=11.466 | | E(DIHE)=0.000 E(IMPR)=7.168 E(VDW )=6.161 E(ELEC)=4.738 | | E(CDIH)=1.472 E(NOE )=6.711 E(PLAN)=2.060 | ------------------------------------------------------------------------------- --------------- averages for last 10000 steps ----------------------------- | E(kin)+E(total)=935.001 E(kin)=604.978 temperature=299.792 | | Etotal =330.024 grad(E)=65.912 E(BOND)=208.282 E(ANGL)=338.919 | | E(DIHE)=0.000 E(IMPR)=90.172 E(VDW )=-269.660 E(ELEC)=-131.040 | | E(CDIH)=2.207 E(NOE )=74.581 E(PLAN)=16.564 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 10000 steps ----------------------- | E(kin)+E(total)=23.850 E(kin)=15.463 temperature=7.663 | | Etotal =21.912 grad(E)=1.807 E(BOND)=10.861 E(ANGL)=13.474 | | E(DIHE)=0.000 E(IMPR)=7.154 E(VDW )=6.331 E(ELEC)=7.264 | | E(CDIH)=1.453 E(NOE )=8.862 E(PLAN)=2.233 | ------------------------------------------------------------------------------- NBONDS: found 64706 intra-atom interactions NBONDS: found 64638 intra-atom interactions NBONDS: found 64630 intra-atom interactions NBONDS: found 64633 intra-atom interactions NBONDS: found 64583 intra-atom interactions NBONDS: found 64583 intra-atom interactions NBONDS: found 64589 intra-atom interactions NBONDS: found 64629 intra-atom interactions --------------- step= 10250 at 5.12500 ps -------------------------------- | E(kin)+E(total)=928.848 E(kin)=592.377 temperature=293.548 | | Etotal =336.471 grad(E)=69.330 E(BOND)=217.892 E(ANGL)=343.500 | | E(DIHE)=0.000 E(IMPR)=98.590 E(VDW )=-278.347 E(ELEC)=-134.883 | | E(CDIH)=2.616 E(NOE )=72.332 E(PLAN)=14.771 | ------------------------------------------------------------------------------- NBONDS: found 64587 intra-atom interactions NBONDS: found 64616 intra-atom interactions NBONDS: found 64667 intra-atom interactions %atoms "A -13 -ADE -HO2'" and "A -14 -ADE -H5' " only 1.48 A apart NBONDS: found 64675 intra-atom interactions NBONDS: found 64747 intra-atom interactions NBONDS: found 64769 intra-atom interactions NBONDS: found 64778 intra-atom interactions --------------- step= 10500 at 5.25000 ps -------------------------------- | E(kin)+E(total)=937.265 E(kin)=626.004 temperature=310.211 | | Etotal =311.261 grad(E)=65.942 E(BOND)=204.691 E(ANGL)=335.534 | | E(DIHE)=0.000 E(IMPR)=92.783 E(VDW )=-272.116 E(ELEC)=-143.335 | | E(CDIH)=6.271 E(NOE )=74.338 E(PLAN)=13.097 | ------------------------------------------------------------------------------- NBONDS: found 64744 intra-atom interactions NBONDS: found 64717 intra-atom interactions NBONDS: found 64664 intra-atom interactions NBONDS: found 64610 intra-atom interactions NBONDS: found 64636 intra-atom interactions %atoms "A -13 -ADE -HO2'" and "A -14 -ADE -H5' " only 1.49 A apart NBONDS: found 64555 intra-atom interactions NBONDS: found 64584 intra-atom interactions --------------- step= 10750 at 5.37500 ps -------------------------------- | E(kin)+E(total)=890.888 E(kin)=613.966 temperature=304.246 | | Etotal =276.922 grad(E)=64.394 E(BOND)=201.685 E(ANGL)=321.215 | | E(DIHE)=0.000 E(IMPR)=87.435 E(VDW )=-276.620 E(ELEC)=-134.137 | | E(CDIH)=2.118 E(NOE )=61.917 E(PLAN)=13.309 | ------------------------------------------------------------------------------- NBONDS: found 64543 intra-atom interactions NBONDS: found 64514 intra-atom interactions NBONDS: found 64469 intra-atom interactions NBONDS: found 64429 intra-atom interactions NBONDS: found 64356 intra-atom interactions NBONDS: found 64337 intra-atom interactions NBONDS: found 64324 intra-atom interactions NBONDS: found 64255 intra-atom interactions --------------- step= 11000 at 5.50000 ps -------------------------------- | E(kin)+E(total)=933.173 E(kin)=626.589 temperature=310.501 | | Etotal =306.584 grad(E)=66.141 E(BOND)=198.377 E(ANGL)=337.603 | | E(DIHE)=0.000 E(IMPR)=97.346 E(VDW )=-272.530 E(ELEC)=-144.972 | | E(CDIH)=2.268 E(NOE )=65.598 E(PLAN)=22.895 | ------------------------------------------------------------------------------- NBONDS: found 64271 intra-atom interactions NBONDS: found 64234 intra-atom interactions NBONDS: found 64222 intra-atom interactions NBONDS: found 64143 intra-atom interactions NBONDS: found 64122 intra-atom interactions NBONDS: found 64045 intra-atom interactions %atoms "A -12 -URI -O5' " and "A -12 -URI -H6 " only 1.48 A apart NBONDS: found 64002 intra-atom interactions %atoms "A -12 -URI -O5' " and "A -12 -URI -H6 " only 1.50 A apart NBONDS: found 63915 intra-atom interactions --------------- step= 11250 at 5.62500 ps -------------------------------- | E(kin)+E(total)=917.985 E(kin)=587.581 temperature=291.171 | | Etotal =330.404 grad(E)=67.093 E(BOND)=197.471 E(ANGL)=350.939 | | E(DIHE)=0.000 E(IMPR)=89.915 E(VDW )=-274.703 E(ELEC)=-135.035 | | E(CDIH)=1.843 E(NOE )=78.012 E(PLAN)=21.962 | ------------------------------------------------------------------------------- NBONDS: found 63838 intra-atom interactions NBONDS: found 63817 intra-atom interactions NBONDS: found 63772 intra-atom interactions NBONDS: found 63784 intra-atom interactions NBONDS: found 63797 intra-atom interactions NBONDS: found 63667 intra-atom interactions NBONDS: found 63610 intra-atom interactions NBONDS: found 63612 intra-atom interactions --------------- step= 11500 at 5.75000 ps -------------------------------- | E(kin)+E(total)=944.313 E(kin)=598.099 temperature=296.383 | | Etotal =346.215 grad(E)=69.943 E(BOND)=231.605 E(ANGL)=326.551 | | E(DIHE)=0.000 E(IMPR)=96.097 E(VDW )=-270.790 E(ELEC)=-126.804 | | E(CDIH)=2.023 E(NOE )=75.707 E(PLAN)=11.827 | ------------------------------------------------------------------------------- NBONDS: found 63679 intra-atom interactions NBONDS: found 63676 intra-atom interactions NBONDS: found 63712 intra-atom interactions NBONDS: found 63769 intra-atom interactions NBONDS: found 63843 intra-atom interactions NBONDS: found 63816 intra-atom interactions NBONDS: found 63794 intra-atom interactions NBONDS: found 63728 intra-atom interactions --------------- step= 11750 at 5.87500 ps -------------------------------- | E(kin)+E(total)=945.636 E(kin)=611.354 temperature=302.952 | | Etotal =334.282 grad(E)=67.169 E(BOND)=211.137 E(ANGL)=330.584 | | E(DIHE)=0.000 E(IMPR)=101.647 E(VDW )=-269.806 E(ELEC)=-130.953 | | E(CDIH)=1.933 E(NOE )=76.981 E(PLAN)=12.758 | ------------------------------------------------------------------------------- NBONDS: found 63800 intra-atom interactions NBONDS: found 63797 intra-atom interactions NBONDS: found 63729 intra-atom interactions NBONDS: found 63742 intra-atom interactions NBONDS: found 63770 intra-atom interactions NBONDS: found 63789 intra-atom interactions NBONDS: found 63794 intra-atom interactions --------------- step= 12000 at 6.00000 ps -------------------------------- | E(kin)+E(total)=927.755 E(kin)=587.531 temperature=291.146 | | Etotal =340.224 grad(E)=68.833 E(BOND)=218.281 E(ANGL)=343.174 | | E(DIHE)=0.000 E(IMPR)=102.670 E(VDW )=-272.297 E(ELEC)=-137.280 | | E(CDIH)=1.275 E(NOE )=65.751 E(PLAN)=18.649 | ------------------------------------------------------------------------------- NBONDS: found 63756 intra-atom interactions NBONDS: found 63725 intra-atom interactions NBONDS: found 63666 intra-atom interactions NBONDS: found 63683 intra-atom interactions NBONDS: found 63691 intra-atom interactions NBONDS: found 63675 intra-atom interactions %atoms "A -13 -ADE -HO2'" and "A -14 -ADE -H5' " only 1.46 A apart NBONDS: found 63638 intra-atom interactions NBONDS: found 63609 intra-atom interactions NBONDS: found 63636 intra-atom interactions --------------- step= 12250 at 6.12500 ps -------------------------------- | E(kin)+E(total)=929.612 E(kin)=621.461 temperature=307.960 | | Etotal =308.152 grad(E)=64.191 E(BOND)=193.104 E(ANGL)=344.273 | | E(DIHE)=0.000 E(IMPR)=96.143 E(VDW )=-278.540 E(ELEC)=-139.157 | | E(CDIH)=2.635 E(NOE )=73.893 E(PLAN)=15.802 | ------------------------------------------------------------------------------- NBONDS: found 63608 intra-atom interactions NBONDS: found 63629 intra-atom interactions NBONDS: found 63627 intra-atom interactions NBONDS: found 63543 intra-atom interactions NBONDS: found 63574 intra-atom interactions NBONDS: found 63596 intra-atom interactions NBONDS: found 63620 intra-atom interactions NBONDS: found 63671 intra-atom interactions --------------- step= 12500 at 6.25000 ps -------------------------------- | E(kin)+E(total)=916.513 E(kin)=591.004 temperature=292.867 | | Etotal =325.509 grad(E)=69.911 E(BOND)=210.416 E(ANGL)=358.534 | | E(DIHE)=0.000 E(IMPR)=91.207 E(VDW )=-274.369 E(ELEC)=-140.848 | | E(CDIH)=1.811 E(NOE )=65.499 E(PLAN)=13.259 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=924.200 E(kin)=605.444 temperature=300.023 | | Etotal =318.756 grad(E)=66.724 E(BOND)=207.330 E(ANGL)=337.406 | | E(DIHE)=0.000 E(IMPR)=94.380 E(VDW )=-273.631 E(ELEC)=-135.674 | | E(CDIH)=2.269 E(NOE )=70.472 E(PLAN)=16.206 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=12.396 E(kin)=12.321 temperature=6.106 | | Etotal =17.111 grad(E)=1.593 E(BOND)=9.530 E(ANGL)=11.698 | | E(DIHE)=0.000 E(IMPR)=6.921 E(VDW )=5.206 E(ELEC)=5.047 | | E(CDIH)=1.383 E(NOE )=6.785 E(PLAN)=2.593 | ------------------------------------------------------------------------------- --------------- averages for last 12500 steps ----------------------------- | E(kin)+E(total)=932.841 E(kin)=605.071 temperature=299.838 | | Etotal =327.770 grad(E)=66.074 E(BOND)=208.092 E(ANGL)=338.616 | | E(DIHE)=0.000 E(IMPR)=91.013 E(VDW )=-270.454 E(ELEC)=-131.967 | | E(CDIH)=2.219 E(NOE )=73.759 E(PLAN)=16.492 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 12500 steps ----------------------- | E(kin)+E(total)=22.460 E(kin)=14.889 temperature=7.378 | | Etotal =21.517 grad(E)=1.796 E(BOND)=10.615 E(ANGL)=13.152 | | E(DIHE)=0.000 E(IMPR)=7.305 E(VDW )=6.325 E(ELEC)=7.123 | | E(CDIH)=1.440 E(NOE )=8.645 E(PLAN)=2.314 | ------------------------------------------------------------------------------- NBONDS: found 63686 intra-atom interactions NBONDS: found 63619 intra-atom interactions NBONDS: found 63586 intra-atom interactions NBONDS: found 63567 intra-atom interactions NBONDS: found 63504 intra-atom interactions NBONDS: found 63430 intra-atom interactions NBONDS: found 63419 intra-atom interactions NBONDS: found 63384 intra-atom interactions NBONDS: found 63311 intra-atom interactions NBONDS: found 63322 intra-atom interactions --------------- step= 12750 at 6.37500 ps -------------------------------- | E(kin)+E(total)=926.085 E(kin)=614.024 temperature=304.275 | | Etotal =312.061 grad(E)=65.652 E(BOND)=218.066 E(ANGL)=326.289 | | E(DIHE)=0.000 E(IMPR)=84.834 E(VDW )=-281.761 E(ELEC)=-122.693 | | E(CDIH)=1.412 E(NOE )=71.264 E(PLAN)=14.650 | ------------------------------------------------------------------------------- NBONDS: found 63297 intra-atom interactions NBONDS: found 63330 intra-atom interactions NBONDS: found 63429 intra-atom interactions NBONDS: found 63509 intra-atom interactions NBONDS: found 63553 intra-atom interactions NBONDS: found 63637 intra-atom interactions NBONDS: found 63690 intra-atom interactions NBONDS: found 63736 intra-atom interactions NBONDS: found 63734 intra-atom interactions --------------- step= 13000 at 6.50000 ps -------------------------------- | E(kin)+E(total)=927.417 E(kin)=605.893 temperature=300.246 | | Etotal =321.524 grad(E)=65.895 E(BOND)=208.398 E(ANGL)=344.832 | | E(DIHE)=0.000 E(IMPR)=86.715 E(VDW )=-269.341 E(ELEC)=-138.081 | | E(CDIH)=2.371 E(NOE )=69.025 E(PLAN)=17.605 | ------------------------------------------------------------------------------- NBONDS: found 63741 intra-atom interactions NBONDS: found 63746 intra-atom interactions NBONDS: found 63828 intra-atom interactions NBONDS: found 63886 intra-atom interactions NBONDS: found 63886 intra-atom interactions NBONDS: found 63995 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -12 -URI -O4 " only 1.45 A apart NBONDS: found 64075 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -12 -URI -O4 " only 1.48 A apart NBONDS: found 64209 intra-atom interactions --------------- step= 13250 at 6.62500 ps -------------------------------- | E(kin)+E(total)=926.466 E(kin)=606.191 temperature=300.393 | | Etotal =320.275 grad(E)=66.785 E(BOND)=202.448 E(ANGL)=351.349 | | E(DIHE)=0.000 E(IMPR)=87.351 E(VDW )=-268.094 E(ELEC)=-143.565 | | E(CDIH)=5.561 E(NOE )=64.694 E(PLAN)=20.532 | ------------------------------------------------------------------------------- NBONDS: found 64263 intra-atom interactions NBONDS: found 64261 intra-atom interactions NBONDS: found 64332 intra-atom interactions NBONDS: found 64422 intra-atom interactions NBONDS: found 64525 intra-atom interactions NBONDS: found 64617 intra-atom interactions NBONDS: found 64644 intra-atom interactions NBONDS: found 64718 intra-atom interactions --------------- step= 13500 at 6.75000 ps -------------------------------- | E(kin)+E(total)=894.258 E(kin)=612.444 temperature=303.492 | | Etotal =281.813 grad(E)=65.536 E(BOND)=188.984 E(ANGL)=325.395 | | E(DIHE)=0.000 E(IMPR)=93.575 E(VDW )=-269.374 E(ELEC)=-132.890 | | E(CDIH)=0.982 E(NOE )=62.604 E(PLAN)=12.537 | ------------------------------------------------------------------------------- NBONDS: found 64777 intra-atom interactions NBONDS: found 64906 intra-atom interactions %atoms "A -8 -CYT -O2 " and "A -14 -ADE -H62 " only 1.47 A apart NBONDS: found 65078 intra-atom interactions NBONDS: found 65132 intra-atom interactions NBONDS: found 65105 intra-atom interactions NBONDS: found 65163 intra-atom interactions --------------- step= 13750 at 6.87500 ps -------------------------------- | E(kin)+E(total)=926.763 E(kin)=609.579 temperature=302.072 | | Etotal =317.184 grad(E)=66.778 E(BOND)=197.132 E(ANGL)=347.254 | | E(DIHE)=0.000 E(IMPR)=93.643 E(VDW )=-265.994 E(ELEC)=-140.353 | | E(CDIH)=1.242 E(NOE )=71.040 E(PLAN)=13.220 | ------------------------------------------------------------------------------- NBONDS: found 65201 intra-atom interactions NBONDS: found 65119 intra-atom interactions %atoms "A -11 -ADE -H2' " and "A -12 -URI -O4' " only 1.48 A apart NBONDS: found 65148 intra-atom interactions NBONDS: found 65175 intra-atom interactions NBONDS: found 65175 intra-atom interactions NBONDS: found 65146 intra-atom interactions --------------- step= 14000 at 7.00000 ps -------------------------------- | E(kin)+E(total)=903.850 E(kin)=596.245 temperature=295.464 | | Etotal =307.605 grad(E)=65.805 E(BOND)=221.768 E(ANGL)=345.373 | | E(DIHE)=0.000 E(IMPR)=89.863 E(VDW )=-280.827 E(ELEC)=-146.774 | | E(CDIH)=3.240 E(NOE )=59.025 E(PLAN)=15.938 | ------------------------------------------------------------------------------- NBONDS: found 65189 intra-atom interactions NBONDS: found 65215 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -12 -URI -O4 " only 1.40 A apart NBONDS: found 65166 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -12 -URI -O4 " only 1.50 A apart NBONDS: found 65084 intra-atom interactions NBONDS: found 65032 intra-atom interactions NBONDS: found 64825 intra-atom interactions --------------- step= 14250 at 7.12500 ps -------------------------------- | E(kin)+E(total)=929.562 E(kin)=586.483 temperature=290.627 | | Etotal =343.079 grad(E)=68.004 E(BOND)=218.985 E(ANGL)=343.660 | | E(DIHE)=0.000 E(IMPR)=94.056 E(VDW )=-265.154 E(ELEC)=-138.395 | | E(CDIH)=1.042 E(NOE )=72.319 E(PLAN)=16.566 | ------------------------------------------------------------------------------- NBONDS: found 64648 intra-atom interactions NBONDS: found 64642 intra-atom interactions NBONDS: found 64569 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -12 -URI -O4 " only 1.45 A apart NBONDS: found 64501 intra-atom interactions NBONDS: found 64449 intra-atom interactions NBONDS: found 64335 intra-atom interactions NBONDS: found 64278 intra-atom interactions NBONDS: found 64311 intra-atom interactions NBONDS: found 64270 intra-atom interactions --------------- step= 14500 at 7.25000 ps -------------------------------- | E(kin)+E(total)=923.559 E(kin)=622.560 temperature=308.505 | | Etotal =300.998 grad(E)=66.010 E(BOND)=193.139 E(ANGL)=340.339 | | E(DIHE)=0.000 E(IMPR)=94.893 E(VDW )=-261.691 E(ELEC)=-142.117 | | E(CDIH)=0.695 E(NOE )=55.537 E(PLAN)=20.204 | ------------------------------------------------------------------------------- NBONDS: found 64274 intra-atom interactions NBONDS: found 64240 intra-atom interactions NBONDS: found 64193 intra-atom interactions NBONDS: found 64085 intra-atom interactions NBONDS: found 64076 intra-atom interactions NBONDS: found 63963 intra-atom interactions NBONDS: found 63970 intra-atom interactions --------------- step= 14750 at 7.37500 ps -------------------------------- | E(kin)+E(total)=920.359 E(kin)=604.900 temperature=299.753 | | Etotal =315.460 grad(E)=64.432 E(BOND)=204.529 E(ANGL)=338.195 | | E(DIHE)=0.000 E(IMPR)=88.362 E(VDW )=-275.271 E(ELEC)=-136.380 | | E(CDIH)=1.223 E(NOE )=77.420 E(PLAN)=17.383 | ------------------------------------------------------------------------------- NBONDS: found 63919 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -12 -URI -O4 " only 1.49 A apart NBONDS: found 63881 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -12 -URI -O4 " only 1.42 A apart NBONDS: found 63806 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -12 -URI -O4 " only 1.45 A apart NBONDS: found 63753 intra-atom interactions NBONDS: found 63687 intra-atom interactions NBONDS: found 63624 intra-atom interactions NBONDS: found 63654 intra-atom interactions NBONDS: found 63630 intra-atom interactions --------------- step= 15000 at 7.50000 ps -------------------------------- | E(kin)+E(total)=930.083 E(kin)=598.071 temperature=296.369 | | Etotal =332.012 grad(E)=66.899 E(BOND)=207.552 E(ANGL)=355.606 | | E(DIHE)=0.000 E(IMPR)=88.665 E(VDW )=-274.675 E(ELEC)=-135.705 | | E(CDIH)=1.740 E(NOE )=70.784 E(PLAN)=18.046 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=920.451 E(kin)=605.406 temperature=300.004 | | Etotal =315.045 grad(E)=66.108 E(BOND)=207.321 E(ANGL)=339.520 | | E(DIHE)=0.000 E(IMPR)=91.157 E(VDW )=-272.043 E(ELEC)=-139.143 | | E(CDIH)=2.369 E(NOE )=69.151 E(PLAN)=16.713 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=11.343 E(kin)=11.910 temperature=5.902 | | Etotal =16.081 grad(E)=1.412 E(BOND)=9.854 E(ANGL)=11.367 | | E(DIHE)=0.000 E(IMPR)=6.603 E(VDW )=5.813 E(ELEC)=5.023 | | E(CDIH)=1.510 E(NOE )=6.588 E(PLAN)=2.240 | ------------------------------------------------------------------------------- --------------- averages for last 15000 steps ----------------------------- | E(kin)+E(total)=930.776 E(kin)=605.127 temperature=299.866 | | Etotal =325.649 grad(E)=66.080 E(BOND)=207.963 E(ANGL)=338.767 | | E(DIHE)=0.000 E(IMPR)=91.037 E(VDW )=-270.719 E(ELEC)=-133.163 | | E(CDIH)=2.244 E(NOE )=72.991 E(PLAN)=16.529 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 15000 steps ----------------------- | E(kin)+E(total)=21.521 E(kin)=14.436 temperature=7.154 | | Etotal =21.246 grad(E)=1.738 E(BOND)=10.496 E(ANGL)=12.876 | | E(DIHE)=0.000 E(IMPR)=7.193 E(VDW )=6.271 E(ELEC)=7.324 | | E(CDIH)=1.453 E(NOE )=8.513 E(PLAN)=2.303 | ------------------------------------------------------------------------------- NBONDS: found 63647 intra-atom interactions NBONDS: found 63540 intra-atom interactions NBONDS: found 63569 intra-atom interactions NBONDS: found 63644 intra-atom interactions NBONDS: found 63631 intra-atom interactions NBONDS: found 63668 intra-atom interactions NBONDS: found 63623 intra-atom interactions --------------- step= 15250 at 7.62500 ps -------------------------------- | E(kin)+E(total)=946.499 E(kin)=602.785 temperature=298.705 | | Etotal =343.713 grad(E)=66.744 E(BOND)=217.670 E(ANGL)=348.048 | | E(DIHE)=0.000 E(IMPR)=92.552 E(VDW )=-270.624 E(ELEC)=-137.917 | | E(CDIH)=0.785 E(NOE )=73.814 E(PLAN)=19.385 | ------------------------------------------------------------------------------- NBONDS: found 63689 intra-atom interactions NBONDS: found 63757 intra-atom interactions NBONDS: found 63794 intra-atom interactions NBONDS: found 63761 intra-atom interactions NBONDS: found 63744 intra-atom interactions NBONDS: found 63813 intra-atom interactions --------------- step= 15500 at 7.75000 ps -------------------------------- | E(kin)+E(total)=918.502 E(kin)=603.050 temperature=298.837 | | Etotal =315.452 grad(E)=66.663 E(BOND)=233.996 E(ANGL)=328.662 | | E(DIHE)=0.000 E(IMPR)=85.151 E(VDW )=-277.451 E(ELEC)=-153.169 | | E(CDIH)=3.116 E(NOE )=77.760 E(PLAN)=17.386 | ------------------------------------------------------------------------------- NBONDS: found 63810 intra-atom interactions NBONDS: found 63863 intra-atom interactions NBONDS: found 63916 intra-atom interactions NBONDS: found 63983 intra-atom interactions NBONDS: found 64030 intra-atom interactions NBONDS: found 64094 intra-atom interactions --------------- step= 15750 at 7.87500 ps -------------------------------- | E(kin)+E(total)=937.229 E(kin)=597.657 temperature=296.164 | | Etotal =339.572 grad(E)=65.964 E(BOND)=215.756 E(ANGL)=357.470 | | E(DIHE)=0.000 E(IMPR)=81.008 E(VDW )=-270.967 E(ELEC)=-140.023 | | E(CDIH)=3.882 E(NOE )=77.550 E(PLAN)=14.898 | ------------------------------------------------------------------------------- NBONDS: found 64055 intra-atom interactions NBONDS: found 64088 intra-atom interactions NBONDS: found 64051 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -12 -URI -O4 " only 1.50 A apart NBONDS: found 64085 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.49 A apart NBONDS: found 64019 intra-atom interactions NBONDS: found 63970 intra-atom interactions --------------- step= 16000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=918.905 E(kin)=609.072 temperature=301.821 | | Etotal =309.832 grad(E)=64.428 E(BOND)=213.610 E(ANGL)=339.116 | | E(DIHE)=0.000 E(IMPR)=75.031 E(VDW )=-279.997 E(ELEC)=-140.555 | | E(CDIH)=3.549 E(NOE )=81.784 E(PLAN)=17.296 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -HO2'" and "A -12 -URI -O4 " only 1.38 A apart NBONDS: found 63919 intra-atom interactions NBONDS: found 63922 intra-atom interactions NBONDS: found 63985 intra-atom interactions NBONDS: found 64000 intra-atom interactions NBONDS: found 64083 intra-atom interactions --------------- step= 16250 at 8.12500 ps -------------------------------- | E(kin)+E(total)=897.295 E(kin)=601.651 temperature=298.144 | | Etotal =295.643 grad(E)=66.144 E(BOND)=209.356 E(ANGL)=351.341 | | E(DIHE)=0.000 E(IMPR)=78.522 E(VDW )=-274.867 E(ELEC)=-149.960 | | E(CDIH)=1.457 E(NOE )=64.367 E(PLAN)=15.427 | ------------------------------------------------------------------------------- NBONDS: found 64246 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -12 -URI -O4 " only 1.48 A apart NBONDS: found 64327 intra-atom interactions NBONDS: found 64271 intra-atom interactions NBONDS: found 64225 intra-atom interactions NBONDS: found 64235 intra-atom interactions NBONDS: found 64230 intra-atom interactions NBONDS: found 64335 intra-atom interactions --------------- step= 16500 at 8.25000 ps -------------------------------- | E(kin)+E(total)=936.290 E(kin)=602.459 temperature=298.544 | | Etotal =333.831 grad(E)=68.527 E(BOND)=212.527 E(ANGL)=343.633 | | E(DIHE)=0.000 E(IMPR)=95.213 E(VDW )=-270.486 E(ELEC)=-140.202 | | E(CDIH)=0.971 E(NOE )=79.155 E(PLAN)=13.020 | ------------------------------------------------------------------------------- NBONDS: found 64409 intra-atom interactions NBONDS: found 64423 intra-atom interactions NBONDS: found 64320 intra-atom interactions NBONDS: found 64311 intra-atom interactions NBONDS: found 64247 intra-atom interactions NBONDS: found 64178 intra-atom interactions NBONDS: found 64128 intra-atom interactions --------------- step= 16750 at 8.37500 ps -------------------------------- | E(kin)+E(total)=912.602 E(kin)=601.908 temperature=298.271 | | Etotal =310.694 grad(E)=67.787 E(BOND)=214.927 E(ANGL)=337.081 | | E(DIHE)=0.000 E(IMPR)=87.376 E(VDW )=-271.548 E(ELEC)=-140.630 | | E(CDIH)=2.528 E(NOE )=63.848 E(PLAN)=17.112 | ------------------------------------------------------------------------------- NBONDS: found 64142 intra-atom interactions NBONDS: found 64147 intra-atom interactions NBONDS: found 64144 intra-atom interactions NBONDS: found 64171 intra-atom interactions NBONDS: found 64151 intra-atom interactions NBONDS: found 64157 intra-atom interactions NBONDS: found 64184 intra-atom interactions NBONDS: found 64238 intra-atom interactions --------------- step= 17000 at 8.50000 ps -------------------------------- | E(kin)+E(total)=923.525 E(kin)=579.666 temperature=287.249 | | Etotal =343.859 grad(E)=69.964 E(BOND)=214.880 E(ANGL)=355.357 | | E(DIHE)=0.000 E(IMPR)=87.107 E(VDW )=-276.053 E(ELEC)=-134.656 | | E(CDIH)=9.166 E(NOE )=70.152 E(PLAN)=17.907 | ------------------------------------------------------------------------------- NBONDS: found 64249 intra-atom interactions NBONDS: found 64397 intra-atom interactions NBONDS: found 64486 intra-atom interactions NBONDS: found 64593 intra-atom interactions NBONDS: found 64608 intra-atom interactions NBONDS: found 64687 intra-atom interactions NBONDS: found 64799 intra-atom interactions NBONDS: found 64810 intra-atom interactions NBONDS: found 64783 intra-atom interactions NBONDS: found 64794 intra-atom interactions --------------- step= 17250 at 8.62500 ps -------------------------------- | E(kin)+E(total)=928.480 E(kin)=600.036 temperature=297.343 | | Etotal =328.444 grad(E)=69.969 E(BOND)=204.812 E(ANGL)=332.249 | | E(DIHE)=0.000 E(IMPR)=107.022 E(VDW )=-275.623 E(ELEC)=-143.552 | | E(CDIH)=11.462 E(NOE )=76.403 E(PLAN)=15.671 | ------------------------------------------------------------------------------- NBONDS: found 64825 intra-atom interactions NBONDS: found 64824 intra-atom interactions NBONDS: found 64840 intra-atom interactions NBONDS: found 64862 intra-atom interactions NBONDS: found 64865 intra-atom interactions NBONDS: found 64885 intra-atom interactions %atoms "A -13 -ADE -HO2'" and "A -14 -ADE -H5' " only 1.42 A apart NBONDS: found 64898 intra-atom interactions NBONDS: found 64885 intra-atom interactions NBONDS: found 64866 intra-atom interactions --------------- step= 17500 at 8.75000 ps -------------------------------- | E(kin)+E(total)=916.562 E(kin)=596.867 temperature=295.772 | | Etotal =319.695 grad(E)=67.957 E(BOND)=197.671 E(ANGL)=352.057 | | E(DIHE)=0.000 E(IMPR)=91.508 E(VDW )=-267.687 E(ELEC)=-142.736 | | E(CDIH)=5.579 E(NOE )=66.651 E(PLAN)=16.651 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=924.061 E(kin)=605.528 temperature=300.065 | | Etotal =318.532 grad(E)=67.315 E(BOND)=209.646 E(ANGL)=343.116 | | E(DIHE)=0.000 E(IMPR)=90.971 E(VDW )=-274.543 E(ELEC)=-141.920 | | E(CDIH)=2.487 E(NOE )=72.391 E(PLAN)=16.384 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=11.751 E(kin)=12.601 temperature=6.244 | | Etotal =16.848 grad(E)=1.516 E(BOND)=9.370 E(ANGL)=11.426 | | E(DIHE)=0.000 E(IMPR)=6.336 E(VDW )=5.032 E(ELEC)=4.874 | | E(CDIH)=1.718 E(NOE )=7.658 E(PLAN)=1.571 | ------------------------------------------------------------------------------- --------------- averages for last 17500 steps ----------------------------- | E(kin)+E(total)=929.817 E(kin)=605.184 temperature=299.894 | | Etotal =324.633 grad(E)=66.256 E(BOND)=208.204 E(ANGL)=339.388 | | E(DIHE)=0.000 E(IMPR)=91.028 E(VDW )=-271.265 E(ELEC)=-134.414 | | E(CDIH)=2.279 E(NOE )=72.905 E(PLAN)=16.508 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 17500 steps ----------------------- | E(kin)+E(total)=20.548 E(kin)=14.189 temperature=7.031 | | Etotal =20.825 grad(E)=1.762 E(BOND)=10.360 E(ANGL)=12.770 | | E(DIHE)=0.000 E(IMPR)=7.077 E(VDW )=6.254 E(ELEC)=7.666 | | E(CDIH)=1.496 E(NOE )=8.398 E(PLAN)=2.214 | ------------------------------------------------------------------------------- NBONDS: found 64883 intra-atom interactions NBONDS: found 64921 intra-atom interactions NBONDS: found 64991 intra-atom interactions NBONDS: found 65011 intra-atom interactions NBONDS: found 65123 intra-atom interactions NBONDS: found 65214 intra-atom interactions NBONDS: found 65267 intra-atom interactions NBONDS: found 65354 intra-atom interactions NBONDS: found 65468 intra-atom interactions --------------- step= 17750 at 8.87500 ps -------------------------------- | E(kin)+E(total)=929.142 E(kin)=601.036 temperature=297.838 | | Etotal =328.106 grad(E)=69.374 E(BOND)=207.493 E(ANGL)=351.393 | | E(DIHE)=0.000 E(IMPR)=97.885 E(VDW )=-274.339 E(ELEC)=-140.073 | | E(CDIH)=2.665 E(NOE )=65.427 E(PLAN)=17.656 | ------------------------------------------------------------------------------- NBONDS: found 65525 intra-atom interactions NBONDS: found 65583 intra-atom interactions NBONDS: found 65550 intra-atom interactions %atoms "A -13 -ADE -HO2'" and "A -14 -ADE -H5' " only 1.46 A apart NBONDS: found 65526 intra-atom interactions NBONDS: found 65433 intra-atom interactions NBONDS: found 65256 intra-atom interactions --------------- step= 18000 at 9.00000 ps -------------------------------- | E(kin)+E(total)=917.478 E(kin)=616.949 temperature=305.724 | | Etotal =300.529 grad(E)=66.498 E(BOND)=207.243 E(ANGL)=356.557 | | E(DIHE)=0.000 E(IMPR)=83.884 E(VDW )=-282.374 E(ELEC)=-140.307 | | E(CDIH)=1.617 E(NOE )=62.206 E(PLAN)=11.701 | ------------------------------------------------------------------------------- NBONDS: found 65049 intra-atom interactions NBONDS: found 65018 intra-atom interactions NBONDS: found 64956 intra-atom interactions NBONDS: found 64953 intra-atom interactions NBONDS: found 65032 intra-atom interactions NBONDS: found 64999 intra-atom interactions --------------- step= 18250 at 9.12500 ps -------------------------------- | E(kin)+E(total)=935.085 E(kin)=610.501 temperature=302.529 | | Etotal =324.583 grad(E)=65.406 E(BOND)=196.872 E(ANGL)=346.661 | | E(DIHE)=0.000 E(IMPR)=89.119 E(VDW )=-271.714 E(ELEC)=-134.421 | | E(CDIH)=1.652 E(NOE )=77.188 E(PLAN)=19.227 | ------------------------------------------------------------------------------- NBONDS: found 64984 intra-atom interactions NBONDS: found 64921 intra-atom interactions NBONDS: found 64880 intra-atom interactions NBONDS: found 64881 intra-atom interactions NBONDS: found 64866 intra-atom interactions NBONDS: found 64888 intra-atom interactions NBONDS: found 64855 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -12 -URI -O4 " only 1.45 A apart NBONDS: found 64826 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -12 -URI -O4 " only 1.50 A apart NBONDS: found 64802 intra-atom interactions --------------- step= 18500 at 9.25000 ps -------------------------------- | E(kin)+E(total)=926.269 E(kin)=604.530 temperature=299.570 | | Etotal =321.739 grad(E)=68.403 E(BOND)=202.247 E(ANGL)=358.176 | | E(DIHE)=0.000 E(IMPR)=90.853 E(VDW )=-277.053 E(ELEC)=-147.796 | | E(CDIH)=3.000 E(NOE )=75.830 E(PLAN)=16.483 | ------------------------------------------------------------------------------- NBONDS: found 64825 intra-atom interactions NBONDS: found 64828 intra-atom interactions %atoms "A -12 -URI -O5' " and "A -12 -URI -H6 " only 1.46 A apart NBONDS: found 64779 intra-atom interactions NBONDS: found 64679 intra-atom interactions NBONDS: found 64691 intra-atom interactions NBONDS: found 64634 intra-atom interactions NBONDS: found 64666 intra-atom interactions --------------- step= 18750 at 9.37500 ps -------------------------------- | E(kin)+E(total)=920.984 E(kin)=613.628 temperature=304.078 | | Etotal =307.356 grad(E)=69.233 E(BOND)=225.132 E(ANGL)=329.144 | | E(DIHE)=0.000 E(IMPR)=90.875 E(VDW )=-276.222 E(ELEC)=-140.123 | | E(CDIH)=2.598 E(NOE )=61.382 E(PLAN)=14.571 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -HO2'" and "A -12 -URI -O4 " only 1.49 A apart NBONDS: found 64695 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -12 -URI -O4 " only 1.41 A apart NBONDS: found 64735 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -12 -URI -O4 " only 1.43 A apart NBONDS: found 64728 intra-atom interactions NBONDS: found 64788 intra-atom interactions NBONDS: found 64815 intra-atom interactions NBONDS: found 64884 intra-atom interactions NBONDS: found 64937 intra-atom interactions NBONDS: found 65031 intra-atom interactions NBONDS: found 65086 intra-atom interactions NBONDS: found 65160 intra-atom interactions --------------- step= 19000 at 9.50000 ps -------------------------------- | E(kin)+E(total)=904.974 E(kin)=596.172 temperature=295.428 | | Etotal =308.802 grad(E)=68.930 E(BOND)=212.588 E(ANGL)=333.574 | | E(DIHE)=0.000 E(IMPR)=101.539 E(VDW )=-276.826 E(ELEC)=-146.424 | | E(CDIH)=1.538 E(NOE )=69.274 E(PLAN)=13.537 | ------------------------------------------------------------------------------- NBONDS: found 65221 intra-atom interactions NBONDS: found 65236 intra-atom interactions NBONDS: found 65234 intra-atom interactions NBONDS: found 65265 intra-atom interactions NBONDS: found 65221 intra-atom interactions NBONDS: found 65252 intra-atom interactions NBONDS: found 65317 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -12 -URI -O4 " only 1.46 A apart NBONDS: found 65277 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -12 -URI -O4 " only 1.42 A apart NBONDS: found 65249 intra-atom interactions NBONDS: found 65304 intra-atom interactions --------------- step= 19250 at 9.62500 ps -------------------------------- | E(kin)+E(total)=926.646 E(kin)=604.927 temperature=299.767 | | Etotal =321.719 grad(E)=68.053 E(BOND)=192.822 E(ANGL)=345.612 | | E(DIHE)=0.000 E(IMPR)=93.849 E(VDW )=-268.204 E(ELEC)=-131.342 | | E(CDIH)=2.093 E(NOE )=68.894 E(PLAN)=17.994 | ------------------------------------------------------------------------------- NBONDS: found 65347 intra-atom interactions NBONDS: found 65297 intra-atom interactions NBONDS: found 65372 intra-atom interactions NBONDS: found 65385 intra-atom interactions NBONDS: found 65341 intra-atom interactions NBONDS: found 65296 intra-atom interactions NBONDS: found 65232 intra-atom interactions NBONDS: found 65225 intra-atom interactions NBONDS: found 65237 intra-atom interactions --------------- step= 19500 at 9.75000 ps -------------------------------- | E(kin)+E(total)=915.165 E(kin)=616.638 temperature=305.570 | | Etotal =298.526 grad(E)=66.919 E(BOND)=215.478 E(ANGL)=327.775 | | E(DIHE)=0.000 E(IMPR)=90.369 E(VDW )=-278.212 E(ELEC)=-149.974 | | E(CDIH)=4.516 E(NOE )=74.193 E(PLAN)=14.380 | ------------------------------------------------------------------------------- NBONDS: found 65232 intra-atom interactions NBONDS: found 65222 intra-atom interactions NBONDS: found 65232 intra-atom interactions NBONDS: found 65258 intra-atom interactions NBONDS: found 65250 intra-atom interactions NBONDS: found 65256 intra-atom interactions NBONDS: found 65326 intra-atom interactions NBONDS: found 65401 intra-atom interactions --------------- step= 19750 at 9.87500 ps -------------------------------- | E(kin)+E(total)=922.888 E(kin)=608.619 temperature=301.596 | | Etotal =314.270 grad(E)=67.840 E(BOND)=217.841 E(ANGL)=330.660 | | E(DIHE)=0.000 E(IMPR)=96.355 E(VDW )=-277.549 E(ELEC)=-136.605 | | E(CDIH)=2.517 E(NOE )=66.477 E(PLAN)=14.574 | ------------------------------------------------------------------------------- NBONDS: found 65431 intra-atom interactions NBONDS: found 65457 intra-atom interactions NBONDS: found 65600 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -12 -URI -O4 " only 1.49 A apart NBONDS: found 65679 intra-atom interactions NBONDS: found 65704 intra-atom interactions --------------- step= 20000 at 10.00000 ps -------------------------------- | E(kin)+E(total)=924.666 E(kin)=590.972 temperature=292.851 | | Etotal =333.694 grad(E)=67.514 E(BOND)=219.812 E(ANGL)=338.798 | | E(DIHE)=0.000 E(IMPR)=99.718 E(VDW )=-264.891 E(ELEC)=-140.610 | | E(CDIH)=0.951 E(NOE )=67.262 E(PLAN)=12.654 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=920.644 E(kin)=605.456 temperature=300.029 | | Etotal =315.188 grad(E)=67.382 E(BOND)=207.895 E(ANGL)=342.946 | | E(DIHE)=0.000 E(IMPR)=92.435 E(VDW )=-273.677 E(ELEC)=-141.548 | | E(CDIH)=2.429 E(NOE )=68.514 E(PLAN)=16.194 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=10.747 E(kin)=12.639 temperature=6.263 | | Etotal =16.200 grad(E)=1.475 E(BOND)=10.348 E(ANGL)=12.115 | | E(DIHE)=0.000 E(IMPR)=6.527 E(VDW )=5.925 E(ELEC)=4.491 | | E(CDIH)=1.474 E(NOE )=6.583 E(PLAN)=2.219 | ------------------------------------------------------------------------------- --------------- averages for last 20000 steps ----------------------------- | E(kin)+E(total)=928.670 E(kin)=605.218 temperature=299.911 | | Etotal =323.452 grad(E)=66.397 E(BOND)=208.165 E(ANGL)=339.833 | | E(DIHE)=0.000 E(IMPR)=91.204 E(VDW )=-271.567 E(ELEC)=-135.306 | | E(CDIH)=2.298 E(NOE )=72.356 E(PLAN)=16.469 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 20000 steps ----------------------- | E(kin)+E(total)=19.827 E(kin)=14.005 temperature=6.940 | | Etotal =20.543 grad(E)=1.768 E(BOND)=10.359 E(ANGL)=12.744 | | E(DIHE)=0.000 E(IMPR)=7.026 E(VDW )=6.265 E(ELEC)=7.714 | | E(CDIH)=1.494 E(NOE )=8.321 E(PLAN)=2.217 | ------------------------------------------------------------------------------- NBONDS: found 65782 intra-atom interactions NBONDS: found 65854 intra-atom interactions NBONDS: found 65874 intra-atom interactions NBONDS: found 65909 intra-atom interactions NBONDS: found 65929 intra-atom interactions NBONDS: found 65902 intra-atom interactions NBONDS: found 65866 intra-atom interactions NBONDS: found 65919 intra-atom interactions NBONDS: found 65903 intra-atom interactions --------------- step= 20250 at 10.12500 ps -------------------------------- | E(kin)+E(total)=929.896 E(kin)=609.447 temperature=302.006 | | Etotal =320.450 grad(E)=67.181 E(BOND)=216.984 E(ANGL)=339.969 | | E(DIHE)=0.000 E(IMPR)=99.962 E(VDW )=-277.641 E(ELEC)=-135.643 | | E(CDIH)=0.355 E(NOE )=61.372 E(PLAN)=15.092 | ------------------------------------------------------------------------------- NBONDS: found 65911 intra-atom interactions NBONDS: found 65893 intra-atom interactions NBONDS: found 65873 intra-atom interactions NBONDS: found 65841 intra-atom interactions NBONDS: found 65783 intra-atom interactions NBONDS: found 65726 intra-atom interactions NBONDS: found 65667 intra-atom interactions --------------- step= 20500 at 10.25000 ps -------------------------------- | E(kin)+E(total)=925.591 E(kin)=591.333 temperature=293.030 | | Etotal =334.258 grad(E)=68.577 E(BOND)=219.895 E(ANGL)=353.040 | | E(DIHE)=0.000 E(IMPR)=97.627 E(VDW )=-278.556 E(ELEC)=-146.687 | | E(CDIH)=5.185 E(NOE )=68.406 E(PLAN)=15.349 | ------------------------------------------------------------------------------- NBONDS: found 65717 intra-atom interactions NBONDS: found 65800 intra-atom interactions NBONDS: found 65872 intra-atom interactions NBONDS: found 65927 intra-atom interactions %atoms "A -12 -URI -O5' " and "A -12 -URI -H6 " only 1.47 A apart NBONDS: found 65994 intra-atom interactions NBONDS: found 66058 intra-atom interactions NBONDS: found 66071 intra-atom interactions NBONDS: found 66072 intra-atom interactions --------------- step= 20750 at 10.37500 ps -------------------------------- | E(kin)+E(total)=901.381 E(kin)=598.390 temperature=296.527 | | Etotal =302.991 grad(E)=67.768 E(BOND)=211.481 E(ANGL)=337.929 | | E(DIHE)=0.000 E(IMPR)=94.658 E(VDW )=-281.644 E(ELEC)=-142.585 | | E(CDIH)=1.937 E(NOE )=68.546 E(PLAN)=12.670 | ------------------------------------------------------------------------------- NBONDS: found 66023 intra-atom interactions NBONDS: found 66003 intra-atom interactions NBONDS: found 65952 intra-atom interactions NBONDS: found 65885 intra-atom interactions NBONDS: found 65800 intra-atom interactions NBONDS: found 65719 intra-atom interactions --------------- step= 21000 at 10.50000 ps -------------------------------- | E(kin)+E(total)=923.164 E(kin)=601.877 temperature=298.256 | | Etotal =321.287 grad(E)=68.638 E(BOND)=212.835 E(ANGL)=346.359 | | E(DIHE)=0.000 E(IMPR)=90.384 E(VDW )=-273.675 E(ELEC)=-145.145 | | E(CDIH)=2.979 E(NOE )=69.562 E(PLAN)=17.988 | ------------------------------------------------------------------------------- NBONDS: found 65711 intra-atom interactions NBONDS: found 65574 intra-atom interactions NBONDS: found 65586 intra-atom interactions NBONDS: found 65593 intra-atom interactions %atoms "A -12 -URI -O5' " and "A -12 -URI -H6 " only 1.50 A apart NBONDS: found 65647 intra-atom interactions NBONDS: found 65654 intra-atom interactions NBONDS: found 65618 intra-atom interactions --------------- step= 21250 at 10.62500 ps -------------------------------- | E(kin)+E(total)=917.658 E(kin)=616.188 temperature=305.347 | | Etotal =301.470 grad(E)=65.382 E(BOND)=193.634 E(ANGL)=335.136 | | E(DIHE)=0.000 E(IMPR)=89.229 E(VDW )=-273.058 E(ELEC)=-142.310 | | E(CDIH)=1.155 E(NOE )=84.196 E(PLAN)=13.488 | ------------------------------------------------------------------------------- NBONDS: found 65547 intra-atom interactions NBONDS: found 65456 intra-atom interactions NBONDS: found 65420 intra-atom interactions NBONDS: found 65369 intra-atom interactions NBONDS: found 65241 intra-atom interactions NBONDS: found 65119 intra-atom interactions NBONDS: found 65063 intra-atom interactions --------------- step= 21500 at 10.75000 ps -------------------------------- | E(kin)+E(total)=931.799 E(kin)=610.749 temperature=302.652 | | Etotal =321.050 grad(E)=67.418 E(BOND)=217.899 E(ANGL)=352.771 | | E(DIHE)=0.000 E(IMPR)=75.691 E(VDW )=-269.642 E(ELEC)=-144.079 | | E(CDIH)=1.977 E(NOE )=71.223 E(PLAN)=15.211 | ------------------------------------------------------------------------------- NBONDS: found 64983 intra-atom interactions NBONDS: found 65015 intra-atom interactions NBONDS: found 65012 intra-atom interactions NBONDS: found 64996 intra-atom interactions NBONDS: found 64965 intra-atom interactions --------------- step= 21750 at 10.87500 ps -------------------------------- | E(kin)+E(total)=919.993 E(kin)=605.755 temperature=300.177 | | Etotal =314.238 grad(E)=67.075 E(BOND)=213.513 E(ANGL)=340.688 | | E(DIHE)=0.000 E(IMPR)=85.798 E(VDW )=-275.005 E(ELEC)=-143.039 | | E(CDIH)=1.641 E(NOE )=75.602 E(PLAN)=15.040 | ------------------------------------------------------------------------------- NBONDS: found 65034 intra-atom interactions NBONDS: found 65103 intra-atom interactions NBONDS: found 65191 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -12 -URI -O4 " only 1.48 A apart NBONDS: found 65251 intra-atom interactions NBONDS: found 65210 intra-atom interactions NBONDS: found 65174 intra-atom interactions NBONDS: found 65125 intra-atom interactions NBONDS: found 65040 intra-atom interactions --------------- step= 22000 at 11.00000 ps -------------------------------- | E(kin)+E(total)=910.468 E(kin)=607.460 temperature=301.022 | | Etotal =303.008 grad(E)=65.594 E(BOND)=200.140 E(ANGL)=348.095 | | E(DIHE)=0.000 E(IMPR)=82.616 E(VDW )=-271.936 E(ELEC)=-148.673 | | E(CDIH)=1.215 E(NOE )=75.510 E(PLAN)=16.040 | ------------------------------------------------------------------------------- NBONDS: found 64952 intra-atom interactions NBONDS: found 64878 intra-atom interactions NBONDS: found 64806 intra-atom interactions NBONDS: found 64700 intra-atom interactions NBONDS: found 64655 intra-atom interactions NBONDS: found 64634 intra-atom interactions --------------- step= 22250 at 11.12500 ps -------------------------------- | E(kin)+E(total)=926.869 E(kin)=598.077 temperature=296.373 | | Etotal =328.792 grad(E)=68.085 E(BOND)=215.307 E(ANGL)=353.094 | | E(DIHE)=0.000 E(IMPR)=88.769 E(VDW )=-277.708 E(ELEC)=-137.882 | | E(CDIH)=1.721 E(NOE )=71.482 E(PLAN)=14.009 | ------------------------------------------------------------------------------- NBONDS: found 64660 intra-atom interactions NBONDS: found 64609 intra-atom interactions NBONDS: found 64580 intra-atom interactions NBONDS: found 64543 intra-atom interactions NBONDS: found 64543 intra-atom interactions NBONDS: found 64559 intra-atom interactions --------------- step= 22500 at 11.25000 ps -------------------------------- | E(kin)+E(total)=923.711 E(kin)=606.978 temperature=300.783 | | Etotal =316.733 grad(E)=67.545 E(BOND)=219.231 E(ANGL)=339.472 | | E(DIHE)=0.000 E(IMPR)=87.807 E(VDW )=-268.096 E(ELEC)=-144.228 | | E(CDIH)=1.681 E(NOE )=68.971 E(PLAN)=11.895 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=921.839 E(kin)=605.507 temperature=300.054 | | Etotal =316.332 grad(E)=67.253 E(BOND)=214.655 E(ANGL)=340.704 | | E(DIHE)=0.000 E(IMPR)=90.563 E(VDW )=-273.194 E(ELEC)=-144.790 | | E(CDIH)=2.101 E(NOE )=71.634 E(PLAN)=14.659 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=10.333 E(kin)=12.838 temperature=6.362 | | Etotal =16.074 grad(E)=1.408 E(BOND)=9.979 E(ANGL)=11.652 | | E(DIHE)=0.000 E(IMPR)=6.688 E(VDW )=5.416 E(ELEC)=5.546 | | E(CDIH)=1.424 E(NOE )=6.504 E(PLAN)=1.707 | ------------------------------------------------------------------------------- --------------- averages for last 22500 steps ----------------------------- | E(kin)+E(total)=927.911 E(kin)=605.250 temperature=299.927 | | Etotal =322.661 grad(E)=66.492 E(BOND)=208.886 E(ANGL)=339.930 | | E(DIHE)=0.000 E(IMPR)=91.133 E(VDW )=-271.748 E(ELEC)=-136.360 | | E(CDIH)=2.276 E(NOE )=72.276 E(PLAN)=16.268 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 22500 steps ----------------------- | E(kin)+E(total)=19.128 E(kin)=13.880 temperature=6.878 | | Etotal =20.220 grad(E)=1.753 E(BOND)=10.517 E(ANGL)=12.631 | | E(DIHE)=0.000 E(IMPR)=6.992 E(VDW )=6.197 E(ELEC)=8.074 | | E(CDIH)=1.488 E(NOE )=8.143 E(PLAN)=2.240 | ------------------------------------------------------------------------------- NBONDS: found 64586 intra-atom interactions NBONDS: found 64525 intra-atom interactions NBONDS: found 64530 intra-atom interactions NBONDS: found 64489 intra-atom interactions NBONDS: found 64471 intra-atom interactions NBONDS: found 64484 intra-atom interactions NBONDS: found 64517 intra-atom interactions --------------- step= 22750 at 11.37500 ps -------------------------------- | E(kin)+E(total)=936.599 E(kin)=595.914 temperature=295.300 | | Etotal =340.686 grad(E)=67.263 E(BOND)=225.140 E(ANGL)=351.438 | | E(DIHE)=0.000 E(IMPR)=91.689 E(VDW )=-271.099 E(ELEC)=-141.730 | | E(CDIH)=1.761 E(NOE )=70.069 E(PLAN)=13.418 | ------------------------------------------------------------------------------- NBONDS: found 64625 intra-atom interactions NBONDS: found 64687 intra-atom interactions NBONDS: found 64732 intra-atom interactions NBONDS: found 64728 intra-atom interactions %atoms "A -13 -ADE -HO2'" and "A -14 -ADE -H5' " only 1.47 A apart NBONDS: found 64769 intra-atom interactions %atoms "A -8 -CYT -O2 " and "A -14 -ADE -H62 " only 1.50 A apart NBONDS: found 64731 intra-atom interactions %atoms "A -8 -CYT -O2 " and "A -14 -ADE -H62 " only 1.44 A apart NBONDS: found 64752 intra-atom interactions --------------- step= 23000 at 11.50000 ps -------------------------------- | E(kin)+E(total)=917.672 E(kin)=611.777 temperature=303.161 | | Etotal =305.894 grad(E)=66.877 E(BOND)=222.025 E(ANGL)=339.392 | | E(DIHE)=0.000 E(IMPR)=81.761 E(VDW )=-280.710 E(ELEC)=-147.693 | | E(CDIH)=0.918 E(NOE )=74.478 E(PLAN)=15.723 | ------------------------------------------------------------------------------- %atoms "A -8 -CYT -O2 " and "A -14 -ADE -H62 " only 1.41 A apart NBONDS: found 64754 intra-atom interactions NBONDS: found 64706 intra-atom interactions NBONDS: found 64663 intra-atom interactions NBONDS: found 64584 intra-atom interactions NBONDS: found 64610 intra-atom interactions NBONDS: found 64655 intra-atom interactions NBONDS: found 64750 intra-atom interactions --------------- step= 23250 at 11.62500 ps -------------------------------- | E(kin)+E(total)=917.909 E(kin)=604.816 temperature=299.712 | | Etotal =313.093 grad(E)=66.516 E(BOND)=216.135 E(ANGL)=356.091 | | E(DIHE)=0.000 E(IMPR)=74.441 E(VDW )=-258.573 E(ELEC)=-151.955 | | E(CDIH)=0.227 E(NOE )=62.479 E(PLAN)=14.247 | ------------------------------------------------------------------------------- NBONDS: found 64867 intra-atom interactions NBONDS: found 64910 intra-atom interactions NBONDS: found 65016 intra-atom interactions NBONDS: found 65148 intra-atom interactions NBONDS: found 65219 intra-atom interactions NBONDS: found 65383 intra-atom interactions --------------- step= 23500 at 11.75000 ps -------------------------------- | E(kin)+E(total)=917.438 E(kin)=607.581 temperature=301.082 | | Etotal =309.857 grad(E)=64.565 E(BOND)=205.003 E(ANGL)=369.576 | | E(DIHE)=0.000 E(IMPR)=78.005 E(VDW )=-279.189 E(ELEC)=-145.789 | | E(CDIH)=1.443 E(NOE )=66.592 E(PLAN)=14.217 | ------------------------------------------------------------------------------- NBONDS: found 65396 intra-atom interactions NBONDS: found 65422 intra-atom interactions NBONDS: found 65484 intra-atom interactions NBONDS: found 65487 intra-atom interactions NBONDS: found 65503 intra-atom interactions NBONDS: found 65559 intra-atom interactions NBONDS: found 65519 intra-atom interactions --------------- step= 23750 at 11.87500 ps -------------------------------- | E(kin)+E(total)=919.754 E(kin)=612.239 temperature=303.390 | | Etotal =307.514 grad(E)=67.451 E(BOND)=210.014 E(ANGL)=362.829 | | E(DIHE)=0.000 E(IMPR)=80.451 E(VDW )=-276.724 E(ELEC)=-152.125 | | E(CDIH)=1.823 E(NOE )=66.249 E(PLAN)=14.997 | ------------------------------------------------------------------------------- NBONDS: found 65514 intra-atom interactions NBONDS: found 65546 intra-atom interactions NBONDS: found 65609 intra-atom interactions NBONDS: found 65685 intra-atom interactions NBONDS: found 65720 intra-atom interactions NBONDS: found 65715 intra-atom interactions NBONDS: found 65718 intra-atom interactions NBONDS: found 65701 intra-atom interactions NBONDS: found 65592 intra-atom interactions --------------- step= 24000 at 12.00000 ps -------------------------------- | E(kin)+E(total)=929.352 E(kin)=597.520 temperature=296.096 | | Etotal =331.831 grad(E)=68.497 E(BOND)=226.504 E(ANGL)=348.327 | | E(DIHE)=0.000 E(IMPR)=91.572 E(VDW )=-268.938 E(ELEC)=-145.784 | | E(CDIH)=1.924 E(NOE )=63.534 E(PLAN)=14.692 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -HO2'" and "A -12 -URI -O4 " only 1.45 A apart NBONDS: found 65590 intra-atom interactions NBONDS: found 65563 intra-atom interactions NBONDS: found 65559 intra-atom interactions NBONDS: found 65569 intra-atom interactions NBONDS: found 65612 intra-atom interactions NBONDS: found 65600 intra-atom interactions NBONDS: found 65484 intra-atom interactions NBONDS: found 65362 intra-atom interactions --------------- step= 24250 at 12.12500 ps -------------------------------- | E(kin)+E(total)=917.041 E(kin)=618.308 temperature=306.398 | | Etotal =298.733 grad(E)=66.387 E(BOND)=201.828 E(ANGL)=355.610 | | E(DIHE)=0.000 E(IMPR)=80.927 E(VDW )=-282.161 E(ELEC)=-147.073 | | E(CDIH)=0.892 E(NOE )=71.303 E(PLAN)=17.406 | ------------------------------------------------------------------------------- NBONDS: found 65324 intra-atom interactions %atoms "A -12 -URI -O5' " and "A -12 -URI -H6 " only 1.47 A apart NBONDS: found 65209 intra-atom interactions NBONDS: found 65102 intra-atom interactions NBONDS: found 65019 intra-atom interactions NBONDS: found 64976 intra-atom interactions NBONDS: found 64996 intra-atom interactions NBONDS: found 65019 intra-atom interactions --------------- step= 24500 at 12.25000 ps -------------------------------- | E(kin)+E(total)=940.845 E(kin)=604.026 temperature=299.320 | | Etotal =336.819 grad(E)=65.671 E(BOND)=215.348 E(ANGL)=367.960 | | E(DIHE)=0.000 E(IMPR)=85.011 E(VDW )=-276.903 E(ELEC)=-142.513 | | E(CDIH)=4.564 E(NOE )=70.669 E(PLAN)=12.684 | ------------------------------------------------------------------------------- NBONDS: found 65062 intra-atom interactions NBONDS: found 65120 intra-atom interactions NBONDS: found 65218 intra-atom interactions NBONDS: found 65191 intra-atom interactions NBONDS: found 65177 intra-atom interactions NBONDS: found 65086 intra-atom interactions --------------- step= 24750 at 12.37500 ps -------------------------------- | E(kin)+E(total)=936.734 E(kin)=619.770 temperature=307.122 | | Etotal =316.963 grad(E)=63.805 E(BOND)=210.949 E(ANGL)=356.878 | | E(DIHE)=0.000 E(IMPR)=89.023 E(VDW )=-274.180 E(ELEC)=-152.163 | | E(CDIH)=0.113 E(NOE )=70.306 E(PLAN)=16.036 | ------------------------------------------------------------------------------- NBONDS: found 65047 intra-atom interactions NBONDS: found 65050 intra-atom interactions NBONDS: found 65040 intra-atom interactions NBONDS: found 65036 intra-atom interactions NBONDS: found 65063 intra-atom interactions NBONDS: found 65048 intra-atom interactions --------------- step= 25000 at 12.50000 ps -------------------------------- | E(kin)+E(total)=906.711 E(kin)=618.551 temperature=306.518 | | Etotal =288.160 grad(E)=64.796 E(BOND)=209.094 E(ANGL)=323.358 | | E(DIHE)=0.000 E(IMPR)=78.649 E(VDW )=-276.701 E(ELEC)=-147.506 | | E(CDIH)=2.177 E(NOE )=79.938 E(PLAN)=19.151 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=922.408 E(kin)=605.546 temperature=300.073 | | Etotal =316.862 grad(E)=66.633 E(BOND)=218.926 E(ANGL)=344.662 | | E(DIHE)=0.000 E(IMPR)=85.748 E(VDW )=-273.424 E(ELEC)=-145.840 | | E(CDIH)=2.033 E(NOE )=69.751 E(PLAN)=15.007 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=8.363 E(kin)=12.417 temperature=6.153 | | Etotal =14.533 grad(E)=1.361 E(BOND)=9.661 E(ANGL)=11.594 | | E(DIHE)=0.000 E(IMPR)=6.054 E(VDW )=6.203 E(ELEC)=4.062 | | E(CDIH)=1.314 E(NOE )=7.017 E(PLAN)=1.577 | ------------------------------------------------------------------------------- --------------- averages for last 25000 steps ----------------------------- | E(kin)+E(total)=927.361 E(kin)=605.280 temperature=299.942 | | Etotal =322.081 grad(E)=66.506 E(BOND)=209.890 E(ANGL)=340.403 | | E(DIHE)=0.000 E(IMPR)=90.594 E(VDW )=-271.915 E(ELEC)=-137.308 | | E(CDIH)=2.252 E(NOE )=72.024 E(PLAN)=16.142 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 25000 steps ----------------------- | E(kin)+E(total)=18.412 E(kin)=13.741 temperature=6.809 | | Etotal =19.802 grad(E)=1.718 E(BOND)=10.860 E(ANGL)=12.611 | | E(DIHE)=0.000 E(IMPR)=7.090 E(VDW )=6.218 E(ELEC)=8.271 | | E(CDIH)=1.473 E(NOE )=8.073 E(PLAN)=2.215 | ------------------------------------------------------------------------------- NBONDS: found 65097 intra-atom interactions NBONDS: found 65061 intra-atom interactions NBONDS: found 65088 intra-atom interactions NBONDS: found 64973 intra-atom interactions NBONDS: found 64913 intra-atom interactions NBONDS: found 64899 intra-atom interactions NBONDS: found 64899 intra-atom interactions --------------- step= 25250 at 12.62500 ps -------------------------------- | E(kin)+E(total)=918.191 E(kin)=584.545 temperature=289.666 | | Etotal =333.646 grad(E)=66.170 E(BOND)=205.408 E(ANGL)=376.592 | | E(DIHE)=0.000 E(IMPR)=87.469 E(VDW )=-276.844 E(ELEC)=-141.667 | | E(CDIH)=1.464 E(NOE )=68.995 E(PLAN)=12.229 | ------------------------------------------------------------------------------- NBONDS: found 64841 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -12 -URI -O4 " only 1.42 A apart NBONDS: found 64863 intra-atom interactions NBONDS: found 64811 intra-atom interactions NBONDS: found 64792 intra-atom interactions NBONDS: found 64835 intra-atom interactions NBONDS: found 64865 intra-atom interactions NBONDS: found 64808 intra-atom interactions NBONDS: found 64784 intra-atom interactions NBONDS: found 64771 intra-atom interactions NBONDS: found 64741 intra-atom interactions --------------- step= 25500 at 12.75000 ps -------------------------------- | E(kin)+E(total)=928.374 E(kin)=581.147 temperature=287.983 | | Etotal =347.227 grad(E)=66.902 E(BOND)=224.543 E(ANGL)=357.944 | | E(DIHE)=0.000 E(IMPR)=93.895 E(VDW )=-279.169 E(ELEC)=-142.720 | | E(CDIH)=1.693 E(NOE )=80.285 E(PLAN)=10.756 | ------------------------------------------------------------------------------- NBONDS: found 64731 intra-atom interactions NBONDS: found 64693 intra-atom interactions NBONDS: found 64666 intra-atom interactions NBONDS: found 64606 intra-atom interactions NBONDS: found 64532 intra-atom interactions NBONDS: found 64506 intra-atom interactions NBONDS: found 64467 intra-atom interactions NBONDS: found 64480 intra-atom interactions --------------- step= 25750 at 12.87500 ps -------------------------------- | E(kin)+E(total)=918.501 E(kin)=605.672 temperature=300.136 | | Etotal =312.828 grad(E)=67.132 E(BOND)=217.625 E(ANGL)=341.232 | | E(DIHE)=0.000 E(IMPR)=77.788 E(VDW )=-276.560 E(ELEC)=-130.452 | | E(CDIH)=0.933 E(NOE )=71.599 E(PLAN)=10.664 | ------------------------------------------------------------------------------- NBONDS: found 64534 intra-atom interactions NBONDS: found 64633 intra-atom interactions NBONDS: found 64759 intra-atom interactions NBONDS: found 64861 intra-atom interactions NBONDS: found 64915 intra-atom interactions NBONDS: found 64907 intra-atom interactions NBONDS: found 64908 intra-atom interactions NBONDS: found 64893 intra-atom interactions --------------- step= 26000 at 13.00000 ps -------------------------------- | E(kin)+E(total)=924.523 E(kin)=610.247 temperature=302.403 | | Etotal =314.276 grad(E)=66.105 E(BOND)=224.276 E(ANGL)=331.380 | | E(DIHE)=0.000 E(IMPR)=84.220 E(VDW )=-265.432 E(ELEC)=-141.290 | | E(CDIH)=3.236 E(NOE )=59.151 E(PLAN)=18.734 | ------------------------------------------------------------------------------- NBONDS: found 64829 intra-atom interactions NBONDS: found 64744 intra-atom interactions NBONDS: found 64551 intra-atom interactions NBONDS: found 64469 intra-atom interactions NBONDS: found 64471 intra-atom interactions NBONDS: found 64541 intra-atom interactions --------------- step= 26250 at 13.12500 ps -------------------------------- | E(kin)+E(total)=911.029 E(kin)=604.022 temperature=299.318 | | Etotal =307.006 grad(E)=64.063 E(BOND)=226.321 E(ANGL)=332.983 | | E(DIHE)=0.000 E(IMPR)=77.930 E(VDW )=-279.131 E(ELEC)=-135.858 | | E(CDIH)=1.400 E(NOE )=69.242 E(PLAN)=14.119 | ------------------------------------------------------------------------------- NBONDS: found 64633 intra-atom interactions NBONDS: found 64660 intra-atom interactions NBONDS: found 64661 intra-atom interactions NBONDS: found 64678 intra-atom interactions NBONDS: found 64706 intra-atom interactions NBONDS: found 64689 intra-atom interactions NBONDS: found 64715 intra-atom interactions NBONDS: found 64703 intra-atom interactions NBONDS: found 64645 intra-atom interactions --------------- step= 26500 at 13.25000 ps -------------------------------- | E(kin)+E(total)=924.008 E(kin)=602.903 temperature=298.764 | | Etotal =321.106 grad(E)=67.366 E(BOND)=215.873 E(ANGL)=342.233 | | E(DIHE)=0.000 E(IMPR)=91.567 E(VDW )=-281.650 E(ELEC)=-130.507 | | E(CDIH)=0.548 E(NOE )=70.864 E(PLAN)=12.178 | ------------------------------------------------------------------------------- NBONDS: found 64633 intra-atom interactions NBONDS: found 64606 intra-atom interactions NBONDS: found 64670 intra-atom interactions NBONDS: found 64716 intra-atom interactions NBONDS: found 64719 intra-atom interactions NBONDS: found 64712 intra-atom interactions NBONDS: found 64746 intra-atom interactions NBONDS: found 64788 intra-atom interactions NBONDS: found 64806 intra-atom interactions NBONDS: found 64859 intra-atom interactions --------------- step= 26750 at 13.37500 ps -------------------------------- | E(kin)+E(total)=901.500 E(kin)=598.983 temperature=296.821 | | Etotal =302.517 grad(E)=63.744 E(BOND)=211.993 E(ANGL)=350.511 | | E(DIHE)=0.000 E(IMPR)=75.921 E(VDW )=-280.680 E(ELEC)=-137.624 | | E(CDIH)=1.970 E(NOE )=67.133 E(PLAN)=13.295 | ------------------------------------------------------------------------------- NBONDS: found 64926 intra-atom interactions NBONDS: found 64926 intra-atom interactions NBONDS: found 64935 intra-atom interactions NBONDS: found 64998 intra-atom interactions NBONDS: found 65054 intra-atom interactions NBONDS: found 65060 intra-atom interactions NBONDS: found 65061 intra-atom interactions NBONDS: found 65143 intra-atom interactions NBONDS: found 65145 intra-atom interactions --------------- step= 27000 at 13.50000 ps -------------------------------- | E(kin)+E(total)=942.820 E(kin)=616.213 temperature=305.359 | | Etotal =326.608 grad(E)=65.528 E(BOND)=210.871 E(ANGL)=345.346 | | E(DIHE)=0.000 E(IMPR)=77.066 E(VDW )=-251.271 E(ELEC)=-142.897 | | E(CDIH)=2.445 E(NOE )=71.776 E(PLAN)=13.272 | ------------------------------------------------------------------------------- NBONDS: found 65114 intra-atom interactions NBONDS: found 65133 intra-atom interactions NBONDS: found 65164 intra-atom interactions NBONDS: found 65226 intra-atom interactions NBONDS: found 65252 intra-atom interactions NBONDS: found 65319 intra-atom interactions NBONDS: found 65333 intra-atom interactions NBONDS: found 65351 intra-atom interactions %atoms "A -13 -ADE -HO2'" and "A -14 -ADE -H5' " only 1.44 A apart NBONDS: found 65357 intra-atom interactions NBONDS: found 65401 intra-atom interactions --------------- step= 27250 at 13.62500 ps -------------------------------- | E(kin)+E(total)=924.079 E(kin)=603.335 temperature=298.978 | | Etotal =320.744 grad(E)=64.605 E(BOND)=231.922 E(ANGL)=331.524 | | E(DIHE)=0.000 E(IMPR)=89.835 E(VDW )=-272.325 E(ELEC)=-144.099 | | E(CDIH)=1.679 E(NOE )=61.305 E(PLAN)=20.903 | ------------------------------------------------------------------------------- NBONDS: found 65393 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -12 -URI -O4 " only 1.46 A apart NBONDS: found 65303 intra-atom interactions NBONDS: found 65293 intra-atom interactions NBONDS: found 65309 intra-atom interactions NBONDS: found 65355 intra-atom interactions %atoms "A -13 -ADE -HO2'" and "A -14 -ADE -H5' " only 1.46 A apart NBONDS: found 65379 intra-atom interactions NBONDS: found 65329 intra-atom interactions NBONDS: found 65401 intra-atom interactions --------------- step= 27500 at 13.75000 ps -------------------------------- | E(kin)+E(total)=933.181 E(kin)=597.830 temperature=296.250 | | Etotal =335.351 grad(E)=66.072 E(BOND)=203.941 E(ANGL)=380.506 | | E(DIHE)=0.000 E(IMPR)=88.550 E(VDW )=-282.839 E(ELEC)=-136.752 | | E(CDIH)=1.674 E(NOE )=66.955 E(PLAN)=13.317 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=925.524 E(kin)=605.359 temperature=299.981 | | Etotal =320.166 grad(E)=65.993 E(BOND)=218.786 E(ANGL)=346.529 | | E(DIHE)=0.000 E(IMPR)=84.044 E(VDW )=-275.702 E(ELEC)=-139.224 | | E(CDIH)=2.193 E(NOE )=68.546 E(PLAN)=14.993 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=9.586 E(kin)=12.226 temperature=6.058 | | Etotal =15.027 grad(E)=1.299 E(BOND)=9.627 E(ANGL)=11.531 | | E(DIHE)=0.000 E(IMPR)=5.743 E(VDW )=5.955 E(ELEC)=5.496 | | E(CDIH)=1.428 E(NOE )=6.211 E(PLAN)=2.436 | ------------------------------------------------------------------------------- --------------- averages for last 27500 steps ----------------------------- | E(kin)+E(total)=927.194 E(kin)=605.287 temperature=299.945 | | Etotal =321.907 grad(E)=66.460 E(BOND)=210.699 E(ANGL)=340.960 | | E(DIHE)=0.000 E(IMPR)=89.999 E(VDW )=-272.260 E(ELEC)=-137.482 | | E(CDIH)=2.246 E(NOE )=71.707 E(PLAN)=16.037 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 27500 steps ----------------------- | E(kin)+E(total)=17.800 E(kin)=13.611 temperature=6.745 | | Etotal =19.424 grad(E)=1.691 E(BOND)=11.054 E(ANGL)=12.640 | | E(DIHE)=0.000 E(IMPR)=7.228 E(VDW )=6.290 E(ELEC)=8.077 | | E(CDIH)=1.469 E(NOE )=7.984 E(PLAN)=2.260 | ------------------------------------------------------------------------------- NBONDS: found 65343 intra-atom interactions NBONDS: found 65355 intra-atom interactions NBONDS: found 65366 intra-atom interactions NBONDS: found 65292 intra-atom interactions NBONDS: found 65292 intra-atom interactions NBONDS: found 65312 intra-atom interactions NBONDS: found 65323 intra-atom interactions --------------- step= 27750 at 13.87500 ps -------------------------------- | E(kin)+E(total)=935.247 E(kin)=600.131 temperature=297.390 | | Etotal =335.116 grad(E)=67.909 E(BOND)=236.362 E(ANGL)=342.240 | | E(DIHE)=0.000 E(IMPR)=81.092 E(VDW )=-262.382 E(ELEC)=-140.312 | | E(CDIH)=3.076 E(NOE )=62.291 E(PLAN)=12.749 | ------------------------------------------------------------------------------- %atoms "A -8 -CYT -O2 " and "A -14 -ADE -H62 " only 1.47 A apart NBONDS: found 65320 intra-atom interactions NBONDS: found 65367 intra-atom interactions %atoms "A -12 -URI -O5' " and "A -12 -URI -H6 " only 1.49 A apart NBONDS: found 65341 intra-atom interactions %atoms "A -8 -CYT -O2 " and "A -14 -ADE -H62 " only 1.50 A apart NBONDS: found 65334 intra-atom interactions %atoms "A -8 -CYT -O2 " and "A -14 -ADE -H62 " only 1.43 A apart %atoms "A -12 -URI -O5' " and "A -12 -URI -H6 " only 1.48 A apart NBONDS: found 65293 intra-atom interactions NBONDS: found 65348 intra-atom interactions NBONDS: found 65330 intra-atom interactions NBONDS: found 65332 intra-atom interactions --------------- step= 28000 at 14.00000 ps -------------------------------- | E(kin)+E(total)=921.149 E(kin)=610.727 temperature=302.641 | | Etotal =310.422 grad(E)=65.475 E(BOND)=203.411 E(ANGL)=346.261 | | E(DIHE)=0.000 E(IMPR)=90.402 E(VDW )=-266.861 E(ELEC)=-148.717 | | E(CDIH)=1.421 E(NOE )=70.117 E(PLAN)=14.387 | ------------------------------------------------------------------------------- NBONDS: found 65345 intra-atom interactions NBONDS: found 65322 intra-atom interactions NBONDS: found 65343 intra-atom interactions NBONDS: found 65282 intra-atom interactions NBONDS: found 65199 intra-atom interactions NBONDS: found 65288 intra-atom interactions NBONDS: found 65338 intra-atom interactions NBONDS: found 65371 intra-atom interactions --------------- step= 28250 at 14.12500 ps -------------------------------- | E(kin)+E(total)=928.351 E(kin)=629.372 temperature=311.880 | | Etotal =298.979 grad(E)=64.242 E(BOND)=199.089 E(ANGL)=323.844 | | E(DIHE)=0.000 E(IMPR)=87.535 E(VDW )=-272.374 E(ELEC)=-145.745 | | E(CDIH)=0.476 E(NOE )=90.591 E(PLAN)=15.563 | ------------------------------------------------------------------------------- NBONDS: found 65418 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -12 -URI -O4 " only 1.50 A apart NBONDS: found 65510 intra-atom interactions %atoms "A -13 -ADE -HO2'" and "A -14 -ADE -H5' " only 1.50 A apart NBONDS: found 65530 intra-atom interactions NBONDS: found 65556 intra-atom interactions NBONDS: found 65539 intra-atom interactions NBONDS: found 65558 intra-atom interactions NBONDS: found 65565 intra-atom interactions --------------- step= 28500 at 14.25000 ps -------------------------------- | E(kin)+E(total)=929.285 E(kin)=591.105 temperature=292.917 | | Etotal =338.180 grad(E)=66.904 E(BOND)=205.928 E(ANGL)=365.625 | | E(DIHE)=0.000 E(IMPR)=90.356 E(VDW )=-276.638 E(ELEC)=-146.282 | | E(CDIH)=0.634 E(NOE )=83.691 E(PLAN)=14.867 | ------------------------------------------------------------------------------- NBONDS: found 65564 intra-atom interactions NBONDS: found 65557 intra-atom interactions NBONDS: found 65596 intra-atom interactions NBONDS: found 65617 intra-atom interactions NBONDS: found 65547 intra-atom interactions NBONDS: found 65593 intra-atom interactions NBONDS: found 65599 intra-atom interactions NBONDS: found 65563 intra-atom interactions --------------- step= 28750 at 14.37500 ps -------------------------------- | E(kin)+E(total)=918.292 E(kin)=594.012 temperature=294.358 | | Etotal =324.280 grad(E)=66.002 E(BOND)=211.378 E(ANGL)=361.316 | | E(DIHE)=0.000 E(IMPR)=92.656 E(VDW )=-275.034 E(ELEC)=-152.190 | | E(CDIH)=0.139 E(NOE )=72.936 E(PLAN)=13.079 | ------------------------------------------------------------------------------- NBONDS: found 65486 intra-atom interactions NBONDS: found 65395 intra-atom interactions NBONDS: found 65274 intra-atom interactions NBONDS: found 65143 intra-atom interactions NBONDS: found 65102 intra-atom interactions NBONDS: found 65007 intra-atom interactions NBONDS: found 64974 intra-atom interactions --------------- step= 29000 at 14.50000 ps -------------------------------- | E(kin)+E(total)=920.441 E(kin)=640.302 temperature=317.297 | | Etotal =280.139 grad(E)=65.091 E(BOND)=205.430 E(ANGL)=319.683 | | E(DIHE)=0.000 E(IMPR)=84.871 E(VDW )=-270.409 E(ELEC)=-147.201 | | E(CDIH)=3.410 E(NOE )=71.203 E(PLAN)=13.151 | ------------------------------------------------------------------------------- NBONDS: found 65034 intra-atom interactions %atoms "A -13 -ADE -HO2'" and "A -14 -ADE -H5' " only 1.49 A apart NBONDS: found 64944 intra-atom interactions NBONDS: found 64817 intra-atom interactions NBONDS: found 64807 intra-atom interactions NBONDS: found 64727 intra-atom interactions NBONDS: found 64742 intra-atom interactions NBONDS: found 64746 intra-atom interactions NBONDS: found 64726 intra-atom interactions --------------- step= 29250 at 14.62500 ps -------------------------------- | E(kin)+E(total)=931.858 E(kin)=594.398 temperature=294.549 | | Etotal =337.460 grad(E)=64.939 E(BOND)=211.523 E(ANGL)=349.288 | | E(DIHE)=0.000 E(IMPR)=100.181 E(VDW )=-265.098 E(ELEC)=-150.535 | | E(CDIH)=0.255 E(NOE )=75.453 E(PLAN)=16.394 | ------------------------------------------------------------------------------- NBONDS: found 64746 intra-atom interactions NBONDS: found 64703 intra-atom interactions NBONDS: found 64632 intra-atom interactions NBONDS: found 64592 intra-atom interactions NBONDS: found 64577 intra-atom interactions NBONDS: found 64589 intra-atom interactions --------------- step= 29500 at 14.75000 ps -------------------------------- | E(kin)+E(total)=916.020 E(kin)=633.208 temperature=313.781 | | Etotal =282.812 grad(E)=65.091 E(BOND)=209.654 E(ANGL)=319.376 | | E(DIHE)=0.000 E(IMPR)=85.759 E(VDW )=-279.176 E(ELEC)=-143.477 | | E(CDIH)=5.310 E(NOE )=72.994 E(PLAN)=12.371 | ------------------------------------------------------------------------------- NBONDS: found 64565 intra-atom interactions NBONDS: found 64553 intra-atom interactions NBONDS: found 64565 intra-atom interactions NBONDS: found 64509 intra-atom interactions NBONDS: found 64538 intra-atom interactions NBONDS: found 64525 intra-atom interactions NBONDS: found 64548 intra-atom interactions NBONDS: found 64577 intra-atom interactions NBONDS: found 64703 intra-atom interactions --------------- step= 29750 at 14.87500 ps -------------------------------- | E(kin)+E(total)=930.718 E(kin)=612.584 temperature=303.561 | | Etotal =318.134 grad(E)=65.478 E(BOND)=204.551 E(ANGL)=360.853 | | E(DIHE)=0.000 E(IMPR)=88.618 E(VDW )=-277.636 E(ELEC)=-143.171 | | E(CDIH)=1.069 E(NOE )=68.301 E(PLAN)=15.549 | ------------------------------------------------------------------------------- NBONDS: found 64784 intra-atom interactions NBONDS: found 64839 intra-atom interactions NBONDS: found 64976 intra-atom interactions NBONDS: found 64955 intra-atom interactions NBONDS: found 65052 intra-atom interactions NBONDS: found 65069 intra-atom interactions %atoms "A -8 -CYT -O2 " and "A -14 -ADE -H62 " only 1.49 A apart NBONDS: found 65088 intra-atom interactions --------------- step= 30000 at 15.00000 ps -------------------------------- | E(kin)+E(total)=913.377 E(kin)=607.636 temperature=301.109 | | Etotal =305.741 grad(E)=64.545 E(BOND)=207.913 E(ANGL)=354.905 | | E(DIHE)=0.000 E(IMPR)=91.219 E(VDW )=-281.109 E(ELEC)=-151.426 | | E(CDIH)=0.809 E(NOE )=68.321 E(PLAN)=15.108 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=923.280 E(kin)=605.563 temperature=300.082 | | Etotal =317.717 grad(E)=66.028 E(BOND)=216.151 E(ANGL)=344.401 | | E(DIHE)=0.000 E(IMPR)=88.517 E(VDW )=-273.231 E(ELEC)=-146.302 | | E(CDIH)=2.163 E(NOE )=71.604 E(PLAN)=14.414 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=10.923 E(kin)=13.069 temperature=6.476 | | Etotal =16.526 grad(E)=1.345 E(BOND)=10.031 E(ANGL)=12.143 | | E(DIHE)=0.000 E(IMPR)=6.649 E(VDW )=5.819 E(ELEC)=4.912 | | E(CDIH)=1.577 E(NOE )=7.367 E(PLAN)=1.952 | ------------------------------------------------------------------------------- --------------- averages for last 30000 steps ----------------------------- | E(kin)+E(total)=926.868 E(kin)=605.310 temperature=299.957 | | Etotal =321.558 grad(E)=66.424 E(BOND)=211.153 E(ANGL)=341.247 | | E(DIHE)=0.000 E(IMPR)=89.875 E(VDW )=-272.341 E(ELEC)=-138.217 | | E(CDIH)=2.239 E(NOE )=71.699 E(PLAN)=15.902 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 30000 steps ----------------------- | E(kin)+E(total)=17.365 E(kin)=13.567 temperature=6.723 | | Etotal =19.234 grad(E)=1.669 E(BOND)=11.075 E(ANGL)=12.635 | | E(DIHE)=0.000 E(IMPR)=7.194 E(VDW )=6.258 E(ELEC)=8.232 | | E(CDIH)=1.479 E(NOE )=7.935 E(PLAN)=2.281 | ------------------------------------------------------------------------------- NBONDS: found 65044 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -12 -URI -O4 " only 1.48 A apart NBONDS: found 65013 intra-atom interactions NBONDS: found 65006 intra-atom interactions NBONDS: found 64970 intra-atom interactions NBONDS: found 64939 intra-atom interactions NBONDS: found 64877 intra-atom interactions NBONDS: found 64766 intra-atom interactions %atoms "A -13 -ADE -HO2'" and "A -14 -ADE -H5' " only 1.41 A apart NBONDS: found 64676 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -12 -URI -O4 " only 1.45 A apart NBONDS: found 64657 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -12 -URI -O4 " only 1.47 A apart NBONDS: found 64660 intra-atom interactions --------------- step= 30250 at 15.12500 ps -------------------------------- | E(kin)+E(total)=893.960 E(kin)=590.138 temperature=292.438 | | Etotal =303.821 grad(E)=67.190 E(BOND)=202.099 E(ANGL)=337.422 | | E(DIHE)=0.000 E(IMPR)=89.429 E(VDW )=-270.234 E(ELEC)=-144.855 | | E(CDIH)=5.588 E(NOE )=69.299 E(PLAN)=15.073 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -HO2'" and "A -12 -URI -O4 " only 1.50 A apart NBONDS: found 64709 intra-atom interactions NBONDS: found 64852 intra-atom interactions NBONDS: found 64943 intra-atom interactions NBONDS: found 65152 intra-atom interactions NBONDS: found 65271 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -12 -URI -O4 " only 1.49 A apart NBONDS: found 65387 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -12 -URI -O4 " only 1.46 A apart NBONDS: found 65474 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -12 -URI -O4 " only 1.44 A apart %atoms "A -13 -ADE -HO2'" and "A -14 -ADE -H5' " only 1.44 A apart NBONDS: found 65550 intra-atom interactions %atoms "A -13 -ADE -HO2'" and "A -14 -ADE -H5' " only 1.45 A apart NBONDS: found 65525 intra-atom interactions --------------- step= 30500 at 15.25000 ps -------------------------------- | E(kin)+E(total)=931.167 E(kin)=586.176 temperature=290.475 | | Etotal =344.990 grad(E)=68.348 E(BOND)=224.169 E(ANGL)=361.680 | | E(DIHE)=0.000 E(IMPR)=95.264 E(VDW )=-274.091 E(ELEC)=-150.466 | | E(CDIH)=1.177 E(NOE )=72.020 E(PLAN)=15.236 | ------------------------------------------------------------------------------- NBONDS: found 65546 intra-atom interactions NBONDS: found 65451 intra-atom interactions NBONDS: found 65378 intra-atom interactions NBONDS: found 65312 intra-atom interactions NBONDS: found 65110 intra-atom interactions NBONDS: found 65005 intra-atom interactions --------------- step= 30750 at 15.37500 ps -------------------------------- | E(kin)+E(total)=932.191 E(kin)=595.557 temperature=295.124 | | Etotal =336.634 grad(E)=67.043 E(BOND)=221.767 E(ANGL)=365.045 | | E(DIHE)=0.000 E(IMPR)=85.772 E(VDW )=-283.564 E(ELEC)=-139.674 | | E(CDIH)=4.015 E(NOE )=70.001 E(PLAN)=13.271 | ------------------------------------------------------------------------------- NBONDS: found 65066 intra-atom interactions NBONDS: found 65169 intra-atom interactions NBONDS: found 65293 intra-atom interactions NBONDS: found 65437 intra-atom interactions NBONDS: found 65509 intra-atom interactions NBONDS: found 65534 intra-atom interactions NBONDS: found 65577 intra-atom interactions NBONDS: found 65569 intra-atom interactions --------------- step= 31000 at 15.50000 ps -------------------------------- | E(kin)+E(total)=924.895 E(kin)=615.319 temperature=304.917 | | Etotal =309.575 grad(E)=67.341 E(BOND)=217.064 E(ANGL)=354.567 | | E(DIHE)=0.000 E(IMPR)=84.833 E(VDW )=-275.673 E(ELEC)=-152.078 | | E(CDIH)=3.082 E(NOE )=64.440 E(PLAN)=13.340 | ------------------------------------------------------------------------------- NBONDS: found 65557 intra-atom interactions NBONDS: found 65527 intra-atom interactions NBONDS: found 65503 intra-atom interactions NBONDS: found 65471 intra-atom interactions NBONDS: found 65371 intra-atom interactions NBONDS: found 65390 intra-atom interactions NBONDS: found 65311 intra-atom interactions --------------- step= 31250 at 15.62500 ps -------------------------------- | E(kin)+E(total)=917.370 E(kin)=614.461 temperature=304.491 | | Etotal =302.909 grad(E)=67.348 E(BOND)=239.462 E(ANGL)=317.573 | | E(DIHE)=0.000 E(IMPR)=84.439 E(VDW )=-279.798 E(ELEC)=-146.021 | | E(CDIH)=2.027 E(NOE )=70.671 E(PLAN)=14.556 | ------------------------------------------------------------------------------- NBONDS: found 65300 intra-atom interactions NBONDS: found 65394 intra-atom interactions NBONDS: found 65358 intra-atom interactions NBONDS: found 65324 intra-atom interactions NBONDS: found 65369 intra-atom interactions NBONDS: found 65388 intra-atom interactions NBONDS: found 65383 intra-atom interactions --------------- step= 31500 at 15.75000 ps -------------------------------- | E(kin)+E(total)=910.138 E(kin)=607.684 temperature=301.133 | | Etotal =302.454 grad(E)=66.521 E(BOND)=220.521 E(ANGL)=326.939 | | E(DIHE)=0.000 E(IMPR)=94.510 E(VDW )=-273.143 E(ELEC)=-152.884 | | E(CDIH)=1.245 E(NOE )=70.566 E(PLAN)=14.701 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -HO2'" and "A -12 -URI -O4 " only 1.43 A apart NBONDS: found 65339 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -12 -URI -O4 " only 1.46 A apart NBONDS: found 65367 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -12 -URI -O4 " only 1.48 A apart NBONDS: found 65388 intra-atom interactions NBONDS: found 65402 intra-atom interactions NBONDS: found 65387 intra-atom interactions NBONDS: found 65381 intra-atom interactions NBONDS: found 65410 intra-atom interactions NBONDS: found 65394 intra-atom interactions --------------- step= 31750 at 15.87500 ps -------------------------------- | E(kin)+E(total)=912.409 E(kin)=604.166 temperature=299.390 | | Etotal =308.243 grad(E)=67.611 E(BOND)=221.367 E(ANGL)=329.369 | | E(DIHE)=0.000 E(IMPR)=88.240 E(VDW )=-275.186 E(ELEC)=-149.578 | | E(CDIH)=1.200 E(NOE )=78.819 E(PLAN)=14.013 | ------------------------------------------------------------------------------- NBONDS: found 65297 intra-atom interactions NBONDS: found 65290 intra-atom interactions NBONDS: found 65255 intra-atom interactions NBONDS: found 65195 intra-atom interactions NBONDS: found 65178 intra-atom interactions %atoms "A -13 -ADE -HO2'" and "A -14 -ADE -H5' " only 1.49 A apart NBONDS: found 65208 intra-atom interactions NBONDS: found 65282 intra-atom interactions NBONDS: found 65273 intra-atom interactions --------------- step= 32000 at 16.00000 ps -------------------------------- | E(kin)+E(total)=941.700 E(kin)=595.853 temperature=295.270 | | Etotal =345.847 grad(E)=67.142 E(BOND)=226.979 E(ANGL)=350.226 | | E(DIHE)=0.000 E(IMPR)=94.092 E(VDW )=-275.023 E(ELEC)=-143.996 | | E(CDIH)=2.022 E(NOE )=76.243 E(PLAN)=15.305 | ------------------------------------------------------------------------------- NBONDS: found 65344 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -12 -URI -O4 " only 1.36 A apart NBONDS: found 65375 intra-atom interactions %atoms "A -8 -CYT -O2 " and "A -14 -ADE -H62 " only 1.49 A apart NBONDS: found 65370 intra-atom interactions NBONDS: found 65360 intra-atom interactions NBONDS: found 65316 intra-atom interactions NBONDS: found 65333 intra-atom interactions --------------- step= 32250 at 16.12500 ps -------------------------------- | E(kin)+E(total)=929.600 E(kin)=604.377 temperature=299.494 | | Etotal =325.223 grad(E)=66.379 E(BOND)=218.712 E(ANGL)=334.977 | | E(DIHE)=0.000 E(IMPR)=94.586 E(VDW )=-262.778 E(ELEC)=-142.884 | | E(CDIH)=0.331 E(NOE )=66.727 E(PLAN)=15.553 | ------------------------------------------------------------------------------- NBONDS: found 65335 intra-atom interactions NBONDS: found 65228 intra-atom interactions NBONDS: found 64998 intra-atom interactions NBONDS: found 64886 intra-atom interactions NBONDS: found 64813 intra-atom interactions NBONDS: found 64755 intra-atom interactions --------------- step= 32500 at 16.25000 ps -------------------------------- | E(kin)+E(total)=919.273 E(kin)=605.799 temperature=300.199 | | Etotal =313.474 grad(E)=66.045 E(BOND)=199.804 E(ANGL)=347.791 | | E(DIHE)=0.000 E(IMPR)=96.879 E(VDW )=-266.444 E(ELEC)=-137.070 | | E(CDIH)=2.648 E(NOE )=54.155 E(PLAN)=15.711 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=922.527 E(kin)=605.464 temperature=300.033 | | Etotal =317.064 grad(E)=66.614 E(BOND)=217.266 E(ANGL)=342.734 | | E(DIHE)=0.000 E(IMPR)=90.092 E(VDW )=-273.286 E(ELEC)=-146.641 | | E(CDIH)=2.136 E(NOE )=70.251 E(PLAN)=14.512 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=9.064 E(kin)=13.272 temperature=6.577 | | Etotal =15.483 grad(E)=1.393 E(BOND)=9.899 E(ANGL)=11.352 | | E(DIHE)=0.000 E(IMPR)=6.296 E(VDW )=4.905 E(ELEC)=4.975 | | E(CDIH)=1.519 E(NOE )=6.459 E(PLAN)=1.817 | ------------------------------------------------------------------------------- --------------- averages for last 32500 steps ----------------------------- | E(kin)+E(total)=926.534 E(kin)=605.322 temperature=299.962 | | Etotal =321.212 grad(E)=66.438 E(BOND)=211.623 E(ANGL)=341.361 | | E(DIHE)=0.000 E(IMPR)=89.892 E(VDW )=-272.413 E(ELEC)=-138.865 | | E(CDIH)=2.231 E(NOE )=71.587 E(PLAN)=15.795 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 32500 steps ----------------------- | E(kin)+E(total)=16.912 E(kin)=13.544 temperature=6.712 | | Etotal =19.010 grad(E)=1.650 E(BOND)=11.110 E(ANGL)=12.547 | | E(DIHE)=0.000 E(IMPR)=7.129 E(VDW )=6.169 E(ELEC)=8.336 | | E(CDIH)=1.482 E(NOE )=7.841 E(PLAN)=2.279 | ------------------------------------------------------------------------------- NBONDS: found 64778 intra-atom interactions NBONDS: found 64729 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -12 -URI -O4 " only 1.47 A apart NBONDS: found 64770 intra-atom interactions NBONDS: found 64734 intra-atom interactions NBONDS: found 64724 intra-atom interactions NBONDS: found 64680 intra-atom interactions NBONDS: found 64657 intra-atom interactions --------------- step= 32750 at 16.37500 ps -------------------------------- | E(kin)+E(total)=912.860 E(kin)=609.246 temperature=301.907 | | Etotal =303.614 grad(E)=66.361 E(BOND)=217.233 E(ANGL)=326.137 | | E(DIHE)=0.000 E(IMPR)=91.902 E(VDW )=-269.247 E(ELEC)=-141.638 | | E(CDIH)=2.288 E(NOE )=61.390 E(PLAN)=15.549 | ------------------------------------------------------------------------------- NBONDS: found 64592 intra-atom interactions NBONDS: found 64532 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -12 -URI -O4 " only 1.45 A apart NBONDS: found 64404 intra-atom interactions NBONDS: found 64396 intra-atom interactions NBONDS: found 64389 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -12 -URI -O4 " only 1.45 A apart NBONDS: found 64365 intra-atom interactions NBONDS: found 64417 intra-atom interactions --------------- step= 33000 at 16.50000 ps -------------------------------- | E(kin)+E(total)=925.172 E(kin)=611.592 temperature=303.069 | | Etotal =313.581 grad(E)=64.571 E(BOND)=215.250 E(ANGL)=324.477 | | E(DIHE)=0.000 E(IMPR)=104.389 E(VDW )=-278.494 E(ELEC)=-142.344 | | E(CDIH)=1.680 E(NOE )=73.652 E(PLAN)=14.970 | ------------------------------------------------------------------------------- NBONDS: found 64444 intra-atom interactions NBONDS: found 64494 intra-atom interactions NBONDS: found 64568 intra-atom interactions %atoms "A -13 -ADE -HO2'" and "A -14 -ADE -H5' " only 1.49 A apart NBONDS: found 64568 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -12 -URI -O4 " only 1.49 A apart NBONDS: found 64625 intra-atom interactions NBONDS: found 64669 intra-atom interactions %atoms "A -8 -CYT -O2 " and "A -14 -ADE -H62 " only 1.42 A apart NBONDS: found 64731 intra-atom interactions %atoms "A -8 -CYT -O2 " and "A -14 -ADE -H62 " only 1.48 A apart NBONDS: found 64811 intra-atom interactions NBONDS: found 64905 intra-atom interactions --------------- step= 33250 at 16.62500 ps -------------------------------- | E(kin)+E(total)=922.789 E(kin)=597.513 temperature=296.093 | | Etotal =325.276 grad(E)=67.106 E(BOND)=214.913 E(ANGL)=346.619 | | E(DIHE)=0.000 E(IMPR)=98.456 E(VDW )=-275.354 E(ELEC)=-147.970 | | E(CDIH)=4.661 E(NOE )=67.997 E(PLAN)=15.954 | ------------------------------------------------------------------------------- NBONDS: found 64885 intra-atom interactions NBONDS: found 64964 intra-atom interactions NBONDS: found 64988 intra-atom interactions NBONDS: found 64996 intra-atom interactions %atoms "A -13 -ADE -HO2'" and "A -14 -ADE -H5' " only 1.43 A apart NBONDS: found 65058 intra-atom interactions %atoms "A -13 -ADE -HO2'" and "A -14 -ADE -H5' " only 1.40 A apart NBONDS: found 65068 intra-atom interactions NBONDS: found 65009 intra-atom interactions NBONDS: found 64951 intra-atom interactions --------------- step= 33500 at 16.75000 ps -------------------------------- | E(kin)+E(total)=918.337 E(kin)=619.157 temperature=306.818 | | Etotal =299.180 grad(E)=65.557 E(BOND)=206.036 E(ANGL)=342.259 | | E(DIHE)=0.000 E(IMPR)=89.745 E(VDW )=-276.517 E(ELEC)=-150.073 | | E(CDIH)=1.321 E(NOE )=69.351 E(PLAN)=17.058 | ------------------------------------------------------------------------------- NBONDS: found 64908 intra-atom interactions NBONDS: found 64787 intra-atom interactions NBONDS: found 64764 intra-atom interactions NBONDS: found 64826 intra-atom interactions NBONDS: found 64881 intra-atom interactions NBONDS: found 65016 intra-atom interactions NBONDS: found 65087 intra-atom interactions --------------- step= 33750 at 16.87500 ps -------------------------------- | E(kin)+E(total)=915.212 E(kin)=616.576 temperature=305.539 | | Etotal =298.636 grad(E)=67.353 E(BOND)=228.005 E(ANGL)=327.101 | | E(DIHE)=0.000 E(IMPR)=82.338 E(VDW )=-287.684 E(ELEC)=-144.200 | | E(CDIH)=1.884 E(NOE )=75.093 E(PLAN)=16.099 | ------------------------------------------------------------------------------- NBONDS: found 65196 intra-atom interactions NBONDS: found 65321 intra-atom interactions NBONDS: found 65433 intra-atom interactions NBONDS: found 65521 intra-atom interactions NBONDS: found 65477 intra-atom interactions NBONDS: found 65513 intra-atom interactions NBONDS: found 65499 intra-atom interactions NBONDS: found 65437 intra-atom interactions NBONDS: found 65400 intra-atom interactions --------------- step= 34000 at 17.00000 ps -------------------------------- | E(kin)+E(total)=911.259 E(kin)=604.901 temperature=299.754 | | Etotal =306.358 grad(E)=68.085 E(BOND)=210.173 E(ANGL)=337.372 | | E(DIHE)=0.000 E(IMPR)=97.351 E(VDW )=-270.383 E(ELEC)=-149.689 | | E(CDIH)=4.162 E(NOE )=62.196 E(PLAN)=15.175 | ------------------------------------------------------------------------------- NBONDS: found 65327 intra-atom interactions NBONDS: found 65269 intra-atom interactions NBONDS: found 65225 intra-atom interactions NBONDS: found 65192 intra-atom interactions NBONDS: found 65172 intra-atom interactions NBONDS: found 65161 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -12 -URI -O4 " only 1.48 A apart NBONDS: found 65116 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -12 -URI -O4 " only 1.49 A apart NBONDS: found 65117 intra-atom interactions NBONDS: found 65135 intra-atom interactions NBONDS: found 65186 intra-atom interactions NBONDS: found 65214 intra-atom interactions --------------- step= 34250 at 17.12500 ps -------------------------------- | E(kin)+E(total)=911.578 E(kin)=611.084 temperature=302.818 | | Etotal =300.494 grad(E)=63.987 E(BOND)=213.781 E(ANGL)=332.852 | | E(DIHE)=0.000 E(IMPR)=98.004 E(VDW )=-280.176 E(ELEC)=-151.072 | | E(CDIH)=2.422 E(NOE )=68.647 E(PLAN)=16.036 | ------------------------------------------------------------------------------- NBONDS: found 65274 intra-atom interactions NBONDS: found 65264 intra-atom interactions NBONDS: found 65291 intra-atom interactions NBONDS: found 65333 intra-atom interactions NBONDS: found 65409 intra-atom interactions NBONDS: found 65392 intra-atom interactions NBONDS: found 65393 intra-atom interactions NBONDS: found 65341 intra-atom interactions NBONDS: found 65293 intra-atom interactions --------------- step= 34500 at 17.25000 ps -------------------------------- | E(kin)+E(total)=928.113 E(kin)=615.124 temperature=304.820 | | Etotal =312.989 grad(E)=66.015 E(BOND)=206.384 E(ANGL)=342.464 | | E(DIHE)=0.000 E(IMPR)=94.644 E(VDW )=-270.459 E(ELEC)=-146.584 | | E(CDIH)=2.551 E(NOE )=65.668 E(PLAN)=18.321 | ------------------------------------------------------------------------------- NBONDS: found 65288 intra-atom interactions %atoms "A -13 -ADE -HO2'" and "A -14 -ADE -H5' " only 1.45 A apart NBONDS: found 65211 intra-atom interactions %atoms "A -13 -ADE -HO2'" and "A -14 -ADE -H5' " only 1.45 A apart NBONDS: found 65189 intra-atom interactions NBONDS: found 65141 intra-atom interactions NBONDS: found 65090 intra-atom interactions NBONDS: found 65124 intra-atom interactions NBONDS: found 65154 intra-atom interactions NBONDS: found 65127 intra-atom interactions NBONDS: found 65146 intra-atom interactions NBONDS: found 65168 intra-atom interactions --------------- step= 34750 at 17.37500 ps -------------------------------- | E(kin)+E(total)=928.718 E(kin)=589.061 temperature=291.904 | | Etotal =339.658 grad(E)=68.490 E(BOND)=214.824 E(ANGL)=352.191 | | E(DIHE)=0.000 E(IMPR)=96.233 E(VDW )=-278.655 E(ELEC)=-145.217 | | E(CDIH)=2.039 E(NOE )=80.109 E(PLAN)=18.134 | ------------------------------------------------------------------------------- %atoms "A -8 -CYT -O2 " and "A -14 -ADE -H62 " only 1.40 A apart %atoms "A -9 -URI -HO2'" and "A -12 -URI -O4 " only 1.42 A apart NBONDS: found 65261 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -12 -URI -O4 " only 1.50 A apart NBONDS: found 65420 intra-atom interactions %atoms "A -8 -CYT -O2 " and "A -14 -ADE -H62 " only 1.48 A apart NBONDS: found 65473 intra-atom interactions %atoms "A -8 -CYT -O2 " and "A -14 -ADE -H62 " only 1.45 A apart NBONDS: found 65561 intra-atom interactions NBONDS: found 65559 intra-atom interactions NBONDS: found 65514 intra-atom interactions NBONDS: found 65562 intra-atom interactions NBONDS: found 65593 intra-atom interactions --------------- step= 35000 at 17.50000 ps -------------------------------- | E(kin)+E(total)=930.693 E(kin)=615.729 temperature=305.120 | | Etotal =314.964 grad(E)=66.731 E(BOND)=215.697 E(ANGL)=340.928 | | E(DIHE)=0.000 E(IMPR)=92.093 E(VDW )=-279.367 E(ELEC)=-142.305 | | E(CDIH)=0.626 E(NOE )=71.417 E(PLAN)=15.875 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=921.979 E(kin)=605.433 temperature=300.018 | | Etotal =316.546 grad(E)=66.732 E(BOND)=220.234 E(ANGL)=338.173 | | E(DIHE)=0.000 E(IMPR)=91.439 E(VDW )=-274.901 E(ELEC)=-146.245 | | E(CDIH)=1.991 E(NOE )=70.437 E(PLAN)=15.419 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=8.857 E(kin)=11.788 temperature=5.842 | | Etotal =14.295 grad(E)=1.204 E(BOND)=9.622 E(ANGL)=11.430 | | E(DIHE)=0.000 E(IMPR)=6.346 E(VDW )=5.264 E(ELEC)=4.532 | | E(CDIH)=1.176 E(NOE )=5.944 E(PLAN)=2.039 | ------------------------------------------------------------------------------- --------------- averages for last 35000 steps ----------------------------- | E(kin)+E(total)=926.209 E(kin)=605.330 temperature=299.966 | | Etotal =320.879 grad(E)=66.459 E(BOND)=212.238 E(ANGL)=341.133 | | E(DIHE)=0.000 E(IMPR)=90.002 E(VDW )=-272.591 E(ELEC)=-139.392 | | E(CDIH)=2.214 E(NOE )=71.505 E(PLAN)=15.768 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 35000 steps ----------------------- | E(kin)+E(total)=16.509 E(kin)=13.426 temperature=6.653 | | Etotal =18.751 grad(E)=1.624 E(BOND)=11.231 E(ANGL)=12.498 | | E(DIHE)=0.000 E(IMPR)=7.087 E(VDW )=6.143 E(ELEC)=8.343 | | E(CDIH)=1.464 E(NOE )=7.726 E(PLAN)=2.264 | ------------------------------------------------------------------------------- NBONDS: found 65622 intra-atom interactions NBONDS: found 65669 intra-atom interactions NBONDS: found 65671 intra-atom interactions NBONDS: found 65607 intra-atom interactions NBONDS: found 65596 intra-atom interactions NBONDS: found 65572 intra-atom interactions NBONDS: found 65431 intra-atom interactions NBONDS: found 65369 intra-atom interactions NBONDS: found 65301 intra-atom interactions NBONDS: found 65214 intra-atom interactions --------------- step= 35250 at 17.62500 ps -------------------------------- | E(kin)+E(total)=902.945 E(kin)=607.290 temperature=300.937 | | Etotal =295.656 grad(E)=67.262 E(BOND)=216.209 E(ANGL)=332.527 | | E(DIHE)=0.000 E(IMPR)=81.253 E(VDW )=-271.092 E(ELEC)=-151.399 | | E(CDIH)=2.815 E(NOE )=71.461 E(PLAN)=13.881 | ------------------------------------------------------------------------------- NBONDS: found 65179 intra-atom interactions NBONDS: found 65139 intra-atom interactions NBONDS: found 65093 intra-atom interactions %atoms "A -12 -URI -O5' " and "A -12 -URI -H6 " only 1.48 A apart NBONDS: found 65052 intra-atom interactions NBONDS: found 64994 intra-atom interactions %atoms "A -12 -URI -O5' " and "A -12 -URI -H6 " only 1.47 A apart NBONDS: found 64988 intra-atom interactions NBONDS: found 65024 intra-atom interactions NBONDS: found 65109 intra-atom interactions --------------- step= 35500 at 17.75000 ps -------------------------------- | E(kin)+E(total)=913.096 E(kin)=621.641 temperature=308.049 | | Etotal =291.455 grad(E)=64.007 E(BOND)=225.290 E(ANGL)=318.933 | | E(DIHE)=0.000 E(IMPR)=88.455 E(VDW )=-274.666 E(ELEC)=-145.957 | | E(CDIH)=1.719 E(NOE )=65.400 E(PLAN)=12.280 | ------------------------------------------------------------------------------- NBONDS: found 65146 intra-atom interactions NBONDS: found 65047 intra-atom interactions NBONDS: found 65099 intra-atom interactions NBONDS: found 65070 intra-atom interactions NBONDS: found 65045 intra-atom interactions NBONDS: found 65021 intra-atom interactions NBONDS: found 64981 intra-atom interactions NBONDS: found 64952 intra-atom interactions --------------- step= 35750 at 17.87500 ps -------------------------------- | E(kin)+E(total)=921.732 E(kin)=609.832 temperature=302.198 | | Etotal =311.900 grad(E)=66.560 E(BOND)=211.545 E(ANGL)=349.859 | | E(DIHE)=0.000 E(IMPR)=87.511 E(VDW )=-280.072 E(ELEC)=-144.343 | | E(CDIH)=3.409 E(NOE )=69.561 E(PLAN)=14.430 | ------------------------------------------------------------------------------- NBONDS: found 64849 intra-atom interactions NBONDS: found 64790 intra-atom interactions NBONDS: found 64719 intra-atom interactions NBONDS: found 64626 intra-atom interactions NBONDS: found 64615 intra-atom interactions NBONDS: found 64619 intra-atom interactions NBONDS: found 64654 intra-atom interactions --------------- step= 36000 at 18.00000 ps -------------------------------- | E(kin)+E(total)=911.975 E(kin)=604.393 temperature=299.502 | | Etotal =307.582 grad(E)=68.783 E(BOND)=210.138 E(ANGL)=337.354 | | E(DIHE)=0.000 E(IMPR)=102.836 E(VDW )=-271.939 E(ELEC)=-147.171 | | E(CDIH)=1.413 E(NOE )=61.397 E(PLAN)=13.553 | ------------------------------------------------------------------------------- NBONDS: found 64738 intra-atom interactions NBONDS: found 64751 intra-atom interactions NBONDS: found 64793 intra-atom interactions NBONDS: found 64785 intra-atom interactions NBONDS: found 64881 intra-atom interactions NBONDS: found 64922 intra-atom interactions %atoms "A -8 -CYT -O2 " and "A -14 -ADE -H62 " only 1.49 A apart NBONDS: found 64914 intra-atom interactions NBONDS: found 64975 intra-atom interactions --------------- step= 36250 at 18.12500 ps -------------------------------- | E(kin)+E(total)=926.758 E(kin)=588.802 temperature=291.776 | | Etotal =337.957 grad(E)=68.897 E(BOND)=229.994 E(ANGL)=351.820 | | E(DIHE)=0.000 E(IMPR)=93.342 E(VDW )=-274.159 E(ELEC)=-152.995 | | E(CDIH)=1.238 E(NOE )=75.827 E(PLAN)=12.890 | ------------------------------------------------------------------------------- %atoms "A -8 -CYT -O2 " and "A -14 -ADE -H62 " only 1.40 A apart %atoms "A -13 -ADE -HO2'" and "A -14 -ADE -H5' " only 1.49 A apart NBONDS: found 64935 intra-atom interactions NBONDS: found 64906 intra-atom interactions %atoms "A -8 -CYT -O2 " and "A -14 -ADE -H62 " only 1.48 A apart NBONDS: found 64922 intra-atom interactions NBONDS: found 64843 intra-atom interactions NBONDS: found 64816 intra-atom interactions NBONDS: found 64787 intra-atom interactions NBONDS: found 64691 intra-atom interactions NBONDS: found 64649 intra-atom interactions NBONDS: found 64693 intra-atom interactions NBONDS: found 64665 intra-atom interactions --------------- step= 36500 at 18.25000 ps -------------------------------- | E(kin)+E(total)=909.744 E(kin)=600.615 temperature=297.630 | | Etotal =309.129 grad(E)=66.882 E(BOND)=209.456 E(ANGL)=346.938 | | E(DIHE)=0.000 E(IMPR)=85.895 E(VDW )=-274.155 E(ELEC)=-144.478 | | E(CDIH)=7.537 E(NOE )=64.005 E(PLAN)=13.930 | ------------------------------------------------------------------------------- NBONDS: found 64657 intra-atom interactions NBONDS: found 64713 intra-atom interactions NBONDS: found 64729 intra-atom interactions NBONDS: found 64788 intra-atom interactions NBONDS: found 64867 intra-atom interactions NBONDS: found 64908 intra-atom interactions NBONDS: found 64927 intra-atom interactions NBONDS: found 64931 intra-atom interactions --------------- step= 36750 at 18.37500 ps -------------------------------- | E(kin)+E(total)=914.265 E(kin)=596.069 temperature=295.377 | | Etotal =318.196 grad(E)=67.747 E(BOND)=217.632 E(ANGL)=337.964 | | E(DIHE)=0.000 E(IMPR)=103.101 E(VDW )=-279.561 E(ELEC)=-144.705 | | E(CDIH)=4.147 E(NOE )=64.394 E(PLAN)=15.223 | ------------------------------------------------------------------------------- NBONDS: found 64995 intra-atom interactions NBONDS: found 65065 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -12 -URI -O4 " only 1.50 A apart NBONDS: found 65105 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -12 -URI -O4 " only 1.41 A apart NBONDS: found 65154 intra-atom interactions NBONDS: found 65241 intra-atom interactions NBONDS: found 65236 intra-atom interactions NBONDS: found 65221 intra-atom interactions NBONDS: found 65163 intra-atom interactions --------------- step= 37000 at 18.50000 ps -------------------------------- | E(kin)+E(total)=913.646 E(kin)=634.633 temperature=314.487 | | Etotal =279.013 grad(E)=64.991 E(BOND)=196.836 E(ANGL)=337.842 | | E(DIHE)=0.000 E(IMPR)=80.138 E(VDW )=-275.064 E(ELEC)=-148.832 | | E(CDIH)=1.443 E(NOE )=73.810 E(PLAN)=12.840 | ------------------------------------------------------------------------------- NBONDS: found 65196 intra-atom interactions NBONDS: found 65216 intra-atom interactions NBONDS: found 65239 intra-atom interactions NBONDS: found 65279 intra-atom interactions NBONDS: found 65237 intra-atom interactions NBONDS: found 65182 intra-atom interactions NBONDS: found 65185 intra-atom interactions NBONDS: found 65227 intra-atom interactions NBONDS: found 65183 intra-atom interactions --------------- step= 37250 at 18.62500 ps -------------------------------- | E(kin)+E(total)=929.674 E(kin)=608.320 temperature=301.448 | | Etotal =321.354 grad(E)=66.459 E(BOND)=219.649 E(ANGL)=344.250 | | E(DIHE)=0.000 E(IMPR)=84.241 E(VDW )=-276.006 E(ELEC)=-147.287 | | E(CDIH)=1.767 E(NOE )=81.532 E(PLAN)=13.209 | ------------------------------------------------------------------------------- NBONDS: found 65206 intra-atom interactions NBONDS: found 65153 intra-atom interactions NBONDS: found 65137 intra-atom interactions NBONDS: found 65239 intra-atom interactions NBONDS: found 65247 intra-atom interactions NBONDS: found 65263 intra-atom interactions NBONDS: found 65302 intra-atom interactions --------------- step= 37500 at 18.75000 ps -------------------------------- | E(kin)+E(total)=941.653 E(kin)=609.547 temperature=302.056 | | Etotal =332.106 grad(E)=66.598 E(BOND)=238.028 E(ANGL)=335.242 | | E(DIHE)=0.000 E(IMPR)=87.005 E(VDW )=-269.047 E(ELEC)=-152.181 | | E(CDIH)=3.436 E(NOE )=73.809 E(PLAN)=15.813 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=921.351 E(kin)=605.436 temperature=300.019 | | Etotal =315.916 grad(E)=66.617 E(BOND)=219.500 E(ANGL)=342.500 | | E(DIHE)=0.000 E(IMPR)=89.698 E(VDW )=-274.121 E(ELEC)=-147.621 | | E(CDIH)=2.111 E(NOE )=69.018 E(PLAN)=14.831 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=8.730 E(kin)=12.775 temperature=6.331 | | Etotal =14.993 grad(E)=1.254 E(BOND)=10.385 E(ANGL)=11.608 | | E(DIHE)=0.000 E(IMPR)=6.472 E(VDW )=4.916 E(ELEC)=3.592 | | E(CDIH)=1.424 E(NOE )=6.480 E(PLAN)=2.009 | ------------------------------------------------------------------------------- --------------- averages for last 37500 steps ----------------------------- | E(kin)+E(total)=925.885 E(kin)=605.337 temperature=299.970 | | Etotal =320.548 grad(E)=66.470 E(BOND)=212.722 E(ANGL)=341.224 | | E(DIHE)=0.000 E(IMPR)=89.982 E(VDW )=-272.693 E(ELEC)=-139.941 | | E(CDIH)=2.207 E(NOE )=71.339 E(PLAN)=15.706 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 37500 steps ----------------------- | E(kin)+E(total)=16.153 E(kin)=13.384 temperature=6.632 | | Etotal =18.565 grad(E)=1.603 E(BOND)=11.322 E(ANGL)=12.445 | | E(DIHE)=0.000 E(IMPR)=7.048 E(VDW )=6.081 E(ELEC)=8.369 | | E(CDIH)=1.461 E(NOE )=7.675 E(PLAN)=2.261 | ------------------------------------------------------------------------------- NBONDS: found 65333 intra-atom interactions %atoms "A -8 -CYT -O2 " and "A -14 -ADE -H62 " only 1.46 A apart NBONDS: found 65353 intra-atom interactions NBONDS: found 65359 intra-atom interactions NBONDS: found 65243 intra-atom interactions NBONDS: found 65248 intra-atom interactions NBONDS: found 65195 intra-atom interactions NBONDS: found 65060 intra-atom interactions --------------- step= 37750 at 18.87500 ps -------------------------------- | E(kin)+E(total)=934.792 E(kin)=601.195 temperature=297.918 | | Etotal =333.597 grad(E)=67.563 E(BOND)=228.035 E(ANGL)=358.581 | | E(DIHE)=0.000 E(IMPR)=81.534 E(VDW )=-278.231 E(ELEC)=-151.977 | | E(CDIH)=1.188 E(NOE )=77.951 E(PLAN)=16.516 | ------------------------------------------------------------------------------- NBONDS: found 65032 intra-atom interactions NBONDS: found 64938 intra-atom interactions NBONDS: found 64918 intra-atom interactions NBONDS: found 64935 intra-atom interactions NBONDS: found 64992 intra-atom interactions NBONDS: found 65016 intra-atom interactions NBONDS: found 65153 intra-atom interactions --------------- step= 38000 at 19.00000 ps -------------------------------- | E(kin)+E(total)=914.941 E(kin)=623.357 temperature=308.900 | | Etotal =291.584 grad(E)=64.814 E(BOND)=212.550 E(ANGL)=326.021 | | E(DIHE)=0.000 E(IMPR)=91.515 E(VDW )=-273.595 E(ELEC)=-148.171 | | E(CDIH)=5.271 E(NOE )=66.195 E(PLAN)=11.798 | ------------------------------------------------------------------------------- NBONDS: found 65201 intra-atom interactions NBONDS: found 65219 intra-atom interactions %atoms "A -12 -URI -O5' " and "A -12 -URI -H6 " only 1.50 A apart NBONDS: found 65273 intra-atom interactions NBONDS: found 65288 intra-atom interactions NBONDS: found 65393 intra-atom interactions NBONDS: found 65449 intra-atom interactions NBONDS: found 65423 intra-atom interactions --------------- step= 38250 at 19.12500 ps -------------------------------- | E(kin)+E(total)=925.252 E(kin)=581.424 temperature=288.120 | | Etotal =343.828 grad(E)=69.680 E(BOND)=222.276 E(ANGL)=357.068 | | E(DIHE)=0.000 E(IMPR)=103.722 E(VDW )=-274.498 E(ELEC)=-140.904 | | E(CDIH)=1.696 E(NOE )=61.920 E(PLAN)=12.549 | ------------------------------------------------------------------------------- NBONDS: found 65377 intra-atom interactions NBONDS: found 65268 intra-atom interactions NBONDS: found 65262 intra-atom interactions NBONDS: found 65189 intra-atom interactions NBONDS: found 65184 intra-atom interactions NBONDS: found 65136 intra-atom interactions NBONDS: found 65130 intra-atom interactions --------------- step= 38500 at 19.25000 ps -------------------------------- | E(kin)+E(total)=921.001 E(kin)=600.801 temperature=297.722 | | Etotal =320.200 grad(E)=66.162 E(BOND)=212.485 E(ANGL)=341.262 | | E(DIHE)=0.000 E(IMPR)=97.482 E(VDW )=-270.940 E(ELEC)=-147.514 | | E(CDIH)=1.155 E(NOE )=75.333 E(PLAN)=10.937 | ------------------------------------------------------------------------------- NBONDS: found 65115 intra-atom interactions NBONDS: found 65062 intra-atom interactions NBONDS: found 65113 intra-atom interactions NBONDS: found 65109 intra-atom interactions %atoms "A -12 -URI -O5' " and "A -12 -URI -H6 " only 1.48 A apart NBONDS: found 65138 intra-atom interactions NBONDS: found 65141 intra-atom interactions --------------- step= 38750 at 19.37500 ps -------------------------------- | E(kin)+E(total)=906.253 E(kin)=614.792 temperature=304.655 | | Etotal =291.461 grad(E)=66.971 E(BOND)=226.377 E(ANGL)=317.703 | | E(DIHE)=0.000 E(IMPR)=93.199 E(VDW )=-276.094 E(ELEC)=-150.909 | | E(CDIH)=1.371 E(NOE )=65.291 E(PLAN)=14.524 | ------------------------------------------------------------------------------- NBONDS: found 65172 intra-atom interactions NBONDS: found 65238 intra-atom interactions NBONDS: found 65244 intra-atom interactions NBONDS: found 65264 intra-atom interactions NBONDS: found 65208 intra-atom interactions --------------- step= 39000 at 19.50000 ps -------------------------------- | E(kin)+E(total)=915.122 E(kin)=585.005 temperature=289.895 | | Etotal =330.116 grad(E)=68.385 E(BOND)=217.537 E(ANGL)=351.392 | | E(DIHE)=0.000 E(IMPR)=95.603 E(VDW )=-268.227 E(ELEC)=-150.111 | | E(CDIH)=3.411 E(NOE )=63.642 E(PLAN)=16.870 | ------------------------------------------------------------------------------- NBONDS: found 65175 intra-atom interactions %atoms "A -8 -CYT -O2 " and "A -14 -ADE -H62 " only 1.48 A apart NBONDS: found 65180 intra-atom interactions NBONDS: found 65113 intra-atom interactions NBONDS: found 65115 intra-atom interactions NBONDS: found 65102 intra-atom interactions NBONDS: found 65021 intra-atom interactions NBONDS: found 65046 intra-atom interactions --------------- step= 39250 at 19.62500 ps -------------------------------- | E(kin)+E(total)=925.125 E(kin)=598.902 temperature=296.781 | | Etotal =326.223 grad(E)=67.838 E(BOND)=197.300 E(ANGL)=349.983 | | E(DIHE)=0.000 E(IMPR)=107.223 E(VDW )=-275.127 E(ELEC)=-142.717 | | E(CDIH)=1.918 E(NOE )=72.193 E(PLAN)=15.451 | ------------------------------------------------------------------------------- NBONDS: found 64961 intra-atom interactions NBONDS: found 64894 intra-atom interactions NBONDS: found 64890 intra-atom interactions %atoms "A -13 -ADE -HO2'" and "A -14 -ADE -H5' " only 1.40 A apart NBONDS: found 64877 intra-atom interactions NBONDS: found 64864 intra-atom interactions NBONDS: found 64858 intra-atom interactions NBONDS: found 64815 intra-atom interactions --------------- step= 39500 at 19.75000 ps -------------------------------- | E(kin)+E(total)=927.717 E(kin)=599.516 temperature=297.086 | | Etotal =328.201 grad(E)=66.529 E(BOND)=218.698 E(ANGL)=363.754 | | E(DIHE)=0.000 E(IMPR)=88.694 E(VDW )=-277.266 E(ELEC)=-146.782 | | E(CDIH)=2.783 E(NOE )=64.331 E(PLAN)=13.989 | ------------------------------------------------------------------------------- NBONDS: found 64776 intra-atom interactions NBONDS: found 64866 intra-atom interactions NBONDS: found 64954 intra-atom interactions NBONDS: found 64990 intra-atom interactions NBONDS: found 65039 intra-atom interactions %atoms "A -12 -URI -O5' " and "A -12 -URI -H6 " only 1.50 A apart NBONDS: found 65023 intra-atom interactions %atoms "A -13 -ADE -HO2'" and "A -14 -ADE -H5' " only 1.46 A apart NBONDS: found 65044 intra-atom interactions NBONDS: found 65010 intra-atom interactions --------------- step= 39750 at 19.87500 ps -------------------------------- | E(kin)+E(total)=928.204 E(kin)=602.893 temperature=298.759 | | Etotal =325.311 grad(E)=67.817 E(BOND)=217.283 E(ANGL)=364.257 | | E(DIHE)=0.000 E(IMPR)=87.861 E(VDW )=-265.608 E(ELEC)=-159.345 | | E(CDIH)=1.830 E(NOE )=65.267 E(PLAN)=13.766 | ------------------------------------------------------------------------------- NBONDS: found 64946 intra-atom interactions NBONDS: found 64867 intra-atom interactions NBONDS: found 64855 intra-atom interactions NBONDS: found 64829 intra-atom interactions NBONDS: found 64877 intra-atom interactions --------------- step= 40000 at 20.00000 ps -------------------------------- | E(kin)+E(total)=931.924 E(kin)=641.253 temperature=317.768 | | Etotal =290.671 grad(E)=67.181 E(BOND)=214.639 E(ANGL)=343.263 | | E(DIHE)=0.000 E(IMPR)=80.900 E(VDW )=-284.815 E(ELEC)=-151.678 | | E(CDIH)=4.550 E(NOE )=69.445 E(PLAN)=14.368 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=923.810 E(kin)=605.525 temperature=300.063 | | Etotal =318.285 grad(E)=67.374 E(BOND)=217.509 E(ANGL)=343.800 | | E(DIHE)=0.000 E(IMPR)=92.080 E(VDW )=-273.065 E(ELEC)=-148.586 | | E(CDIH)=1.920 E(NOE )=69.885 E(PLAN)=14.741 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=8.057 E(kin)=12.408 temperature=6.148 | | Etotal =14.280 grad(E)=1.438 E(BOND)=9.872 E(ANGL)=10.986 | | E(DIHE)=0.000 E(IMPR)=6.458 E(VDW )=5.077 E(ELEC)=4.295 | | E(CDIH)=1.232 E(NOE )=6.093 E(PLAN)=2.076 | ------------------------------------------------------------------------------- --------------- averages for last 40000 steps ----------------------------- | E(kin)+E(total)=925.755 E(kin)=605.349 temperature=299.976 | | Etotal =320.406 grad(E)=66.526 E(BOND)=213.022 E(ANGL)=341.385 | | E(DIHE)=0.000 E(IMPR)=90.113 E(VDW )=-272.716 E(ELEC)=-140.481 | | E(CDIH)=2.189 E(NOE )=71.249 E(PLAN)=15.646 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 40000 steps ----------------------- | E(kin)+E(total)=15.778 E(kin)=13.325 temperature=6.603 | | Etotal =18.335 grad(E)=1.608 E(BOND)=11.297 E(ANGL)=12.375 | | E(DIHE)=0.000 E(IMPR)=7.031 E(VDW )=6.023 E(ELEC)=8.438 | | E(CDIH)=1.450 E(NOE )=7.594 E(PLAN)=2.262 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.05566 -0.00298 0.00211 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR>close refine.tra end %X-PLOR>-ERR: File refine.tra was not open. X-PLOR> X-PLOR>! Compute dynamics average over second half of trajectory. X-PLOR> X-PLOR>evaluate ($steps2=$steps/2) EVALUATE: symbol $STEPS2 set to 20000.0 (real) X-PLOR>dynamics analysis average AVECOR> input=refine.tra ASSFIL: file /csb/pbm/0/dcs/ws/xplor/italy2/refine.tra opened. AVECOR> begin=$steps2 AVECOR> skip=200 AVECOR> stop=$steps AVECOR>end REMARKS FILENAME="/csb/pbm/0/dcs/ws/xplor/italy2/refine.tra" REMARKS DATE:17-Aug-96 02:00:49 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 65133 intra-atom interactions NBONDS: found 65133 intra-atom interactions NBONDS: found 65126 intra-atom interactions --------------- cycle= 25 ------ stepsize= 0.0001 ----------------------- | Etotal =-246.304 grad(E)=10.396 E(BOND)=19.785 E(ANGL)=107.376 | | E(DIHE)=0.000 E(IMPR)=13.013 E(VDW )=-283.893 E(ELEC)=-151.016 | | E(CDIH)=0.395 E(NOE )=35.117 E(PLAN)=12.918 | ------------------------------------------------------------------------------- NBONDS: found 65134 intra-atom interactions --------------- cycle= 50 ------ stepsize= 0.0000 ----------------------- | Etotal =-284.747 grad(E)=2.779 E(BOND)=8.417 E(ANGL)=81.779 | | E(DIHE)=0.000 E(IMPR)=11.906 E(VDW )=-285.526 E(ELEC)=-149.878 | | E(CDIH)=0.395 E(NOE )=35.745 E(PLAN)=12.416 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0001 ----------------------- | Etotal =-291.148 grad(E)=1.884 E(BOND)=7.401 E(ANGL)=79.212 | | E(DIHE)=0.000 E(IMPR)=11.273 E(VDW )=-286.681 E(ELEC)=-151.504 | | E(CDIH)=0.421 E(NOE )=36.928 E(PLAN)=11.802 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0000 ----------------------- | Etotal =-293.843 grad(E)=1.390 E(BOND)=7.375 E(ANGL)=79.451 | | E(DIHE)=0.000 E(IMPR)=10.952 E(VDW )=-287.726 E(ELEC)=-153.919 | | E(CDIH)=0.507 E(NOE )=38.390 E(PLAN)=11.128 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0001 ----------------------- | Etotal =-295.826 grad(E)=0.868 E(BOND)=7.289 E(ANGL)=79.330 | | E(DIHE)=0.000 E(IMPR)=11.061 E(VDW )=-287.757 E(ELEC)=-156.168 | | E(CDIH)=0.467 E(NOE )=39.242 E(PLAN)=10.709 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0001 ----------------------- | Etotal =-297.130 grad(E)=1.218 E(BOND)=7.201 E(ANGL)=79.058 | | E(DIHE)=0.000 E(IMPR)=11.180 E(VDW )=-287.164 E(ELEC)=-157.432 | | E(CDIH)=0.477 E(NOE )=38.945 E(PLAN)=10.605 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0001 ----------------------- | Etotal =-298.351 grad(E)=0.665 E(BOND)=7.156 E(ANGL)=78.359 | | E(DIHE)=0.000 E(IMPR)=11.229 E(VDW )=-286.483 E(ELEC)=-158.833 | | E(CDIH)=0.494 E(NOE )=39.060 E(PLAN)=10.668 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0000 ----------------------- | Etotal =-299.256 grad(E)=0.799 E(BOND)=7.335 E(ANGL)=77.886 | | E(DIHE)=0.000 E(IMPR)=11.284 E(VDW )=-285.768 E(ELEC)=-160.194 | | E(CDIH)=0.536 E(NOE )=38.865 E(PLAN)=10.800 | ------------------------------------------------------------------------------- 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 $RMS_BOND set to 0.218601E-02 (real) X-PLOR>evaluate ($v_bond=$violations) EVALUATE: symbol $V_BOND set to 0.000000E+00 (real) X-PLOR>print threshold=5 angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 0 RMS deviation= 0.644 X-PLOR>evaluate ($rms_angl=$result) EVALUATE: symbol $RMS_ANGL set to 0.643811 (real) X-PLOR>evaluate ($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 $V_DIHE set to 0.000000E+00 (real) X-PLOR>print threshold=5 impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 0 RMS deviation= 0.333 X-PLOR>evaluate ($rms_impr=$result) EVALUATE: symbol $RMS_IMPR set to 0.332809 (real) X-PLOR>evaluate ($v_impr=$violations) EVALUATE: symbol $V_IMPR set to 0.000000E+00 (real) X-PLOR>print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 100.000 AVERage=center POTEntial=square-well SQCOnstant= 1.000 SQEXponent= 2 SQOFfset= 0.000 ======================================== set-i-atoms A 12 URI H2' set-j-atoms A 13 ADE H8 R= 2.690 NOE= 4.00 (- 1.00/+ 1.00) Delta= 0.310 E(NOE)= 9.626 ======================================== set-i-atoms A 12 URI H2' set-j-atoms A 13 ADE H1' R= 5.305 NOE= 4.00 (- 1.00/+ 1.00) Delta= -0.305 E(NOE)= 9.305 NOEPRI: RMS diff. = 0.020, #(violat.> 0.2)= 2 of 928 NOEs NOEPRI: RMS diff. class NIL = 0.020, #(viol.> 0.2)= 2 of 928 NOEs X-PLOR>evaluate ($rms_noe=$result) EVALUATE: symbol $RMS_NOE set to 0.204647E-01 (real) X-PLOR>evaluate ($v_noe=$violations) EVALUATE: symbol $V_NOE set to 2.00000 (real) X-PLOR>print threshold=5 cdih Total number of dihedral angle restraints= 203 overall scale = 800.0000 Number of dihedral angle restraints= 203 Number of violations greater than 5.000: 0 RMS deviation= 0.104 X-PLOR>evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.104110 (real) X-PLOR>evaluate ($v_cdih=$violations) EVALUATE: symbol $V_CDIH set to 0.000000E+00 (real) X-PLOR> X-PLOR>set echo=off message=off end Energy: bond 7.3353, angle 77.8862, dihedral 0, improper 11.2836, NOE 38.8648, c-dihedral 0.536194, planar 10.8003, VdW -285.768, elec -160.194, total -299.256 RMSD: bond 2.186013E-03, angle 0.643811, dihedral 0, improper 0.332809, NOE 2.046466E-02, c-dihedral 0.10411 Violations: bond 0, angle 0, dihedral 0, improper 0, NOE 2, c-dihedral 0 X-PLOR> X-PLOR>write coordinates output=refine.pdb end ASSFIL: file /csb/pbm/0/dcs/ws/xplor/italy2/refine.pdb opened. X-PLOR> X-PLOR>stop CSTACK: size= 200000 used= 227 current= 0 HEAP: maximum use= 135804 current use= 0 X-PLOR: total CPU time= 2877.7546 s X-PLOR: entry time at 02:00:19 17-Aug-96 X-PLOR: exit time at 02:48:32 17-Aug-96