------------------------------------------------------- Amber 9 SANDER 2006 ------------------------------------------------------- | Run on 04/20/2006 at 11:39:48 [-O]verwriting output File Assignments: | MDIN: md-ala-neb-smallk_1.in | MDOUT: md-ala-neb-smallk_1.out |INPCRD: neb.inpcrd | PARM: neb.prmtop |RESTRT: md-ala-neb-smallk_1.rst | REFC: refc | MDVEL: mdvel | MDEN: mden | MDCRD: md-ala-neb-smallk_1.mdcrd |MDINFO: mdinfo |INPDIP: inpdip |RSTDIP: rstdip Here is the input file: Alanine NEB initial MD with small K &cntrl imin = 0, irest = 0, ntc=1, ntf=1, ntpr=50, ntwx=500, ntb = 0, cut = 999.0, rgbmax=999.0, igb = 1, saltcon=0.2, nstlim = 40000, nscm=0, dt = 0.0005, ntt = 3, gamma_ln=1000.0, tempi=0, temp0=300, ineb = 1,skmin = 10,skmax = 10, nmropt=1 / &wt type='TEMP0', istep1=0,istep2=35000, value1=0.0, value2=300.0 / &wt type='END' / -------------------------------------------------------------------------------- 1. RESOURCE USE: -------------------------------------------------------------------------------- | Flags: PIMD NATOM = 660 NTYPES = 7 NBONH = 360 MBONA = 270 NTHETH = 750 MTHETA = 330 NPHIH = 1260 MPHIA = 600 NHPARM = 0 NPARM = 1 NNB = 2970 NRES = 3 NBONA = 270 NTHETA = 330 NPHIA = 600 NUMBND = 16 NUMANG = 32 NPTRA = 40 NATYP = 7 NPHB = 0 IFBOX = 0 NMXRS = 300 IFCAP = 0 NEXTRA = 0 NCOPY = 30 | Memory Use Allocated | Real 72679 | Hollerith 3965 | Integer 48735 | Max Pairs 1 | nblistReal 0 | nblist Int 0 | Total 773 kbytes LES parameters were found 0 LES atom pairs require adjustment | Duplicated 0 dihedrals | Duplicated 0 dihedrals -------------------------------------------------------------------------------- 2. CONTROL DATA FOR THE RUN -------------------------------------------------------------------------------- General flags: imin = 0, nmropt = 1 Nature and format of input: ntx = 1, irest = 0, ntrx = 1 Nature and format of output: ntxo = 1, ntpr = 50, ntrx = 1, ntwr = 500 iwrap = 0, ntwx = 500, ntwv = 0, ntwe = 0 ioutfm = 0, ntwprt = 0, idecomp = 0, rbornstat= 0 Potential function: ntf = 1, ntb = 0, igb = 1, nsnb = 25 ipol = 0, gbsa = 0, iesp = 0 dielc = 1.00000, cut = 999.00000, intdiel = 1.00000 saltcon = 0.20000, offset = 0.09000, gbalpha= 1.00000 gbbeta = 0.00000, gbgamma = 0.00000, surften = 0.00500 rdt = 0.00000, rgbmax = 999.00000 alpb = 0 scnb = 2.00000, scee = 1.20000 Frozen or restrained atoms: ibelly = 0, ntr = 0 Molecular dynamics: nstlim = 40000, nscm = 999999999, nrespa = 1 t = 0.00000, dt = 0.00050, vlimit = 20.00000 Langevin dynamics temperature regulation: ig = 71277 temp0 = 300.00000, tempi = 0.00000, gamma_ln=1000.00000 NMR refinement options: iscale = 0, noeskp = 1, ipnlty = 1, mxsub = 1 scalm = 100.00000, pencut = 0.10000, tausw = 0.10000 | INFO: Old style inpcrd file read -------------------------------------------------------------------------------- 3. ATOMIC COORDINATES AND VELOCITIES -------------------------------------------------------------------------------- begin time read from input coords = 0.000 ps Begin reading energy term weight changes/NMR restraints WEIGHT CHANGES: TEMP0 0 35000 0.000000 300.000000 0 0 RESTRAINTS: ** No restraint defined ** Done reading weight changes/NMR restraints Number of triangulated 3-point waters found: 0 -------------------------------------------------------------------------------- 4. RESULTS -------------------------------------------------------------------------------- THIS IS A PIMD RUN PIMD parameters: propagator & thermostat = Langevin (BBK) number of beads = 30 number of classical atoms = 22 temperature (Kelvin) = 300.00 # degrees of freedom in non-LES region: 1980. # degrees of freedom in LES region: 0. NSTEP = 0 TIME(PS) = 0.000 TEMP(K) = 0.00 PRESS = 0.0 Etot = -972.8504 EKtot = 0.0000 EPtot = -992.5236 BOND = 17.6624 ANGLE = 54.1617 DIHED = 210.8264 1-4 NB = 88.0044 1-4 EEL = 1326.1645 VDWAALS = -49.1867 EELEC = -2086.7405 EGB = -553.4159 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -33.7654 Energy for replicate 3 = -33.7654 Energy for replicate 4 = -33.7654 Energy for replicate 5 = -33.7654 Energy for replicate 6 = -33.7654 Energy for replicate 7 = -33.7654 Energy for replicate 8 = -33.7654 Energy for replicate 9 = -33.7654 Energy for replicate 10 = -33.7654 Energy for replicate 11 = -33.7654 Energy for replicate 12 = -33.7654 Energy for replicate 13 = -33.7654 Energy for replicate 14 = -33.7654 Energy for replicate 15 = -33.7654 Energy for replicate 16 = -32.4029 Energy for replicate 17 = -32.4029 Energy for replicate 18 = -32.4029 Energy for replicate 19 = -32.4029 Energy for replicate 20 = -32.4029 Energy for replicate 21 = -32.4029 Energy for replicate 22 = -32.4029 Energy for replicate 23 = -32.4029 Energy for replicate 24 = -32.4029 Energy for replicate 25 = -32.4029 Energy for replicate 26 = -32.4029 Energy for replicate 27 = -32.4029 Energy for replicate 28 = -32.4029 Energy for replicate 29 = -32.4029 Energy for replicate 30 = -32.4029 Total Energy of replicates = -992.5236 NEB RMS = 1.547934 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 50 TIME(PS) = 0.025 TEMP(K) = 0.98 PRESS = 0.0 Etot = -979.3091 EKtot = 1.9186 EPtot = -981.2277 BOND = 24.1932 ANGLE = 58.2929 DIHED = 212.3182 1-4 NB = 88.2867 1-4 EEL = 1324.0833 VDWAALS = -49.3134 EELEC = -2087.5767 EGB = -551.5120 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -33.7510 Energy for replicate 3 = -33.7567 Energy for replicate 4 = -33.7551 Energy for replicate 5 = -33.7535 Energy for replicate 6 = -33.7561 Energy for replicate 7 = -33.7562 Energy for replicate 8 = -33.7512 Energy for replicate 9 = -33.7539 Energy for replicate 10 = -33.7550 Energy for replicate 11 = -33.7589 Energy for replicate 12 = -33.7547 Energy for replicate 13 = -33.7536 Energy for replicate 14 = -33.7530 Energy for replicate 15 = -27.9942 Energy for replicate 16 = -27.1873 Energy for replicate 17 = -32.3828 Energy for replicate 18 = -32.3861 Energy for replicate 19 = -32.3918 Energy for replicate 20 = -32.3893 Energy for replicate 21 = -32.3946 Energy for replicate 22 = -32.3918 Energy for replicate 23 = -32.3902 Energy for replicate 24 = -32.3863 Energy for replicate 25 = -32.3904 Energy for replicate 26 = -32.3895 Energy for replicate 27 = -32.3935 Energy for replicate 28 = -32.3920 Energy for replicate 29 = -32.3908 Energy for replicate 30 = -32.4029 Total Energy of replicates = -981.2277 NEB RMS = 3.078592 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 100 TIME(PS) = 0.050 TEMP(K) = 1.53 PRESS = 0.0 Etot = -968.7523 EKtot = 3.0007 EPtot = -971.7531 BOND = 25.6760 ANGLE = 63.3017 DIHED = 216.1865 1-4 NB = 88.4623 1-4 EEL = 1322.0776 VDWAALS = -49.3507 EELEC = -2088.1466 EGB = -549.9599 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -33.7329 Energy for replicate 3 = -33.7434 Energy for replicate 4 = -33.7340 Energy for replicate 5 = -33.7370 Energy for replicate 6 = -33.7355 Energy for replicate 7 = -33.7344 Energy for replicate 8 = -33.7225 Energy for replicate 9 = -33.7402 Energy for replicate 10 = -33.7289 Energy for replicate 11 = -33.7264 Energy for replicate 12 = -33.7433 Energy for replicate 13 = -33.7472 Energy for replicate 14 = -33.6778 Energy for replicate 15 = -23.5367 Energy for replicate 16 = -22.7362 Energy for replicate 17 = -32.3476 Energy for replicate 18 = -32.3742 Energy for replicate 19 = -32.3860 Energy for replicate 20 = -32.3729 Energy for replicate 21 = -32.3712 Energy for replicate 22 = -32.3756 Energy for replicate 23 = -32.3644 Energy for replicate 24 = -32.3686 Energy for replicate 25 = -32.3765 Energy for replicate 26 = -32.3627 Energy for replicate 27 = -32.3690 Energy for replicate 28 = -32.3666 Energy for replicate 29 = -32.3732 Energy for replicate 30 = -32.4029 Total Energy of replicates = -971.7531 NEB RMS = 3.079371 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 150 TIME(PS) = 0.075 TEMP(K) = 1.77 PRESS = 0.0 Etot = -960.5501 EKtot = 3.4805 EPtot = -964.0305 BOND = 24.2151 ANGLE = 67.8546 DIHED = 220.9765 1-4 NB = 88.9197 1-4 EEL = 1320.5352 VDWAALS = -49.3094 EELEC = -2088.5526 EGB = -548.6697 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -33.7164 Energy for replicate 3 = -33.7109 Energy for replicate 4 = -33.7065 Energy for replicate 5 = -33.7118 Energy for replicate 6 = -33.7114 Energy for replicate 7 = -33.7143 Energy for replicate 8 = -33.6959 Energy for replicate 9 = -33.7196 Energy for replicate 10 = -33.7169 Energy for replicate 11 = -33.7158 Energy for replicate 12 = -33.7131 Energy for replicate 13 = -33.7112 Energy for replicate 14 = -33.5696 Energy for replicate 15 = -19.9984 Energy for replicate 16 = -19.3608 Energy for replicate 17 = -32.2491 Energy for replicate 18 = -32.3584 Energy for replicate 19 = -32.3533 Energy for replicate 20 = -32.3381 Energy for replicate 21 = -32.3335 Energy for replicate 22 = -32.3424 Energy for replicate 23 = -32.3372 Energy for replicate 24 = -32.3539 Energy for replicate 25 = -32.3364 Energy for replicate 26 = -32.3459 Energy for replicate 27 = -32.3435 Energy for replicate 28 = -32.3494 Energy for replicate 29 = -32.3488 Energy for replicate 30 = -32.4029 Total Energy of replicates = -964.0305 NEB RMS = 3.035594 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 200 TIME(PS) = 0.100 TEMP(K) = 2.15 PRESS = 0.0 Etot = -953.8056 EKtot = 4.2325 EPtot = -958.0381 BOND = 23.4483 ANGLE = 70.6317 DIHED = 225.1521 1-4 NB = 88.9833 1-4 EEL = 1319.0799 VDWAALS = -49.3426 EELEC = -2088.1571 EGB = -547.8336 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -33.6909 Energy for replicate 3 = -33.6973 Energy for replicate 4 = -33.6515 Energy for replicate 5 = -33.7130 Energy for replicate 6 = -33.6667 Energy for replicate 7 = -33.6501 Energy for replicate 8 = -33.6918 Energy for replicate 9 = -33.6822 Energy for replicate 10 = -33.6890 Energy for replicate 11 = -33.6890 Energy for replicate 12 = -33.6990 Energy for replicate 13 = -33.6921 Energy for replicate 14 = -33.4552 Energy for replicate 15 = -17.3125 Energy for replicate 16 = -16.9054 Energy for replicate 17 = -32.1090 Energy for replicate 18 = -32.3104 Energy for replicate 19 = -32.3229 Energy for replicate 20 = -32.3481 Energy for replicate 21 = -32.3398 Energy for replicate 22 = -32.3260 Energy for replicate 23 = -32.3186 Energy for replicate 24 = -32.3168 Energy for replicate 25 = -32.3289 Energy for replicate 26 = -32.3229 Energy for replicate 27 = -32.3130 Energy for replicate 28 = -32.3239 Energy for replicate 29 = -32.3038 Energy for replicate 30 = -32.4029 Total Energy of replicates = -958.0381 NEB RMS = 3.048281 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 250 TIME(PS) = 0.125 TEMP(K) = 2.48 PRESS = 0.0 Etot = -949.5806 EKtot = 4.8833 EPtot = -954.4639 BOND = 22.3726 ANGLE = 72.6852 DIHED = 227.9601 1-4 NB = 88.8835 1-4 EEL = 1318.4807 VDWAALS = -49.1999 EELEC = -2088.5678 EGB = -547.0782 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -33.6676 Energy for replicate 3 = -33.6882 Energy for replicate 4 = -33.6388 Energy for replicate 5 = -33.6401 Energy for replicate 6 = -33.6443 Energy for replicate 7 = -33.6887 Energy for replicate 8 = -33.6928 Energy for replicate 9 = -33.6597 Energy for replicate 10 = -33.6022 Energy for replicate 11 = -33.6619 Energy for replicate 12 = -33.6547 Energy for replicate 13 = -33.6732 Energy for replicate 14 = -33.2107 Energy for replicate 15 = -15.7393 Energy for replicate 16 = -15.8519 Energy for replicate 17 = -31.9529 Energy for replicate 18 = -32.3115 Energy for replicate 19 = -32.2895 Energy for replicate 20 = -32.3083 Energy for replicate 21 = -32.3296 Energy for replicate 22 = -32.2903 Energy for replicate 23 = -32.2769 Energy for replicate 24 = -32.3095 Energy for replicate 25 = -32.2609 Energy for replicate 26 = -32.3137 Energy for replicate 27 = -32.2891 Energy for replicate 28 = -32.3156 Energy for replicate 29 = -32.3336 Energy for replicate 30 = -32.4029 Total Energy of replicates = -954.4639 NEB RMS = 3.031284 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 300 TIME(PS) = 0.150 TEMP(K) = 2.96 PRESS = 0.0 Etot = -945.1297 EKtot = 5.8186 EPtot = -950.9483 BOND = 21.6853 ANGLE = 74.7689 DIHED = 230.0319 1-4 NB = 88.9500 1-4 EEL = 1317.8725 VDWAALS = -49.0512 EELEC = -2088.3380 EGB = -546.8678 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -33.6633 Energy for replicate 3 = -33.6135 Energy for replicate 4 = -33.6236 Energy for replicate 5 = -33.5981 Energy for replicate 6 = -33.6154 Energy for replicate 7 = -33.6268 Energy for replicate 8 = -33.6828 Energy for replicate 9 = -33.6424 Energy for replicate 10 = -33.5962 Energy for replicate 11 = -33.6594 Energy for replicate 12 = -33.6208 Energy for replicate 13 = -33.6103 Energy for replicate 14 = -32.9240 Energy for replicate 15 = -14.1962 Energy for replicate 16 = -14.8359 Energy for replicate 17 = -31.8027 Energy for replicate 18 = -32.2975 Energy for replicate 19 = -32.3039 Energy for replicate 20 = -32.2849 Energy for replicate 21 = -32.3252 Energy for replicate 22 = -32.3143 Energy for replicate 23 = -32.2828 Energy for replicate 24 = -32.2618 Energy for replicate 25 = -32.2557 Energy for replicate 26 = -32.2825 Energy for replicate 27 = -32.2830 Energy for replicate 28 = -32.2898 Energy for replicate 29 = -32.2873 Energy for replicate 30 = -32.4029 Total Energy of replicates = -950.9483 NEB RMS = 3.070535 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 350 TIME(PS) = 0.175 TEMP(K) = 3.16 PRESS = 0.0 Etot = -941.6128 EKtot = 6.2130 EPtot = -947.8257 BOND = 22.1744 ANGLE = 76.4230 DIHED = 231.7131 1-4 NB = 88.8960 1-4 EEL = 1316.2152 VDWAALS = -48.9973 EELEC = -2087.8180 EGB = -546.4321 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -33.6101 Energy for replicate 3 = -33.6629 Energy for replicate 4 = -33.5640 Energy for replicate 5 = -33.5801 Energy for replicate 6 = -33.5682 Energy for replicate 7 = -33.6696 Energy for replicate 8 = -33.6138 Energy for replicate 9 = -33.6201 Energy for replicate 10 = -33.5583 Energy for replicate 11 = -33.5814 Energy for replicate 12 = -33.6427 Energy for replicate 13 = -33.6213 Energy for replicate 14 = -32.7569 Energy for replicate 15 = -13.2196 Energy for replicate 16 = -13.8117 Energy for replicate 17 = -31.5764 Energy for replicate 18 = -32.2082 Energy for replicate 19 = -32.2778 Energy for replicate 20 = -32.2241 Energy for replicate 21 = -32.2210 Energy for replicate 22 = -32.2896 Energy for replicate 23 = -32.2355 Energy for replicate 24 = -32.2336 Energy for replicate 25 = -32.2579 Energy for replicate 26 = -32.2183 Energy for replicate 27 = -32.2666 Energy for replicate 28 = -32.2694 Energy for replicate 29 = -32.2983 Energy for replicate 30 = -32.4029 Total Energy of replicates = -947.8257 NEB RMS = 3.121599 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 400 TIME(PS) = 0.200 TEMP(K) = 3.58 PRESS = 0.0 Etot = -939.5989 EKtot = 7.0346 EPtot = -946.6335 BOND = 22.7945 ANGLE = 76.5670 DIHED = 232.3727 1-4 NB = 88.8834 1-4 EEL = 1315.6955 VDWAALS = -49.0738 EELEC = -2088.2587 EGB = -545.6142 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -33.6268 Energy for replicate 3 = -33.5557 Energy for replicate 4 = -33.5587 Energy for replicate 5 = -33.5880 Energy for replicate 6 = -33.6467 Energy for replicate 7 = -33.5918 Energy for replicate 8 = -33.6105 Energy for replicate 9 = -33.6270 Energy for replicate 10 = -33.5027 Energy for replicate 11 = -33.5701 Energy for replicate 12 = -33.6104 Energy for replicate 13 = -33.5949 Energy for replicate 14 = -32.6222 Energy for replicate 15 = -12.9471 Energy for replicate 16 = -13.6266 Energy for replicate 17 = -31.3575 Energy for replicate 18 = -32.2531 Energy for replicate 19 = -32.3045 Energy for replicate 20 = -32.2016 Energy for replicate 21 = -32.2107 Energy for replicate 22 = -32.2010 Energy for replicate 23 = -32.2175 Energy for replicate 24 = -32.2130 Energy for replicate 25 = -32.2195 Energy for replicate 26 = -32.2568 Energy for replicate 27 = -32.2110 Energy for replicate 28 = -32.2709 Energy for replicate 29 = -32.2692 Energy for replicate 30 = -32.4029 Total Energy of replicates = -946.6335 NEB RMS = 3.184523 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 450 TIME(PS) = 0.225 TEMP(K) = 4.00 PRESS = 0.0 Etot = -937.5376 EKtot = 7.8620 EPtot = -945.3996 BOND = 22.7827 ANGLE = 77.6658 DIHED = 233.2080 1-4 NB = 88.5905 1-4 EEL = 1314.8387 VDWAALS = -48.9748 EELEC = -2087.6665 EGB = -545.8439 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -33.6016 Energy for replicate 3 = -33.6387 Energy for replicate 4 = -33.5497 Energy for replicate 5 = -33.5345 Energy for replicate 6 = -33.5430 Energy for replicate 7 = -33.5942 Energy for replicate 8 = -33.5740 Energy for replicate 9 = -33.5892 Energy for replicate 10 = -33.5540 Energy for replicate 11 = -33.5851 Energy for replicate 12 = -33.5514 Energy for replicate 13 = -33.6054 Energy for replicate 14 = -32.3885 Energy for replicate 15 = -12.0983 Energy for replicate 16 = -14.1505 Energy for replicate 17 = -31.0524 Energy for replicate 18 = -32.2351 Energy for replicate 19 = -32.2531 Energy for replicate 20 = -32.2313 Energy for replicate 21 = -32.1970 Energy for replicate 22 = -32.2070 Energy for replicate 23 = -32.1847 Energy for replicate 24 = -32.1896 Energy for replicate 25 = -32.2202 Energy for replicate 26 = -32.1746 Energy for replicate 27 = -32.2480 Energy for replicate 28 = -32.2698 Energy for replicate 29 = -32.2104 Energy for replicate 30 = -32.4029 Total Energy of replicates = -945.3996 NEB RMS = 3.247396 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 500 TIME(PS) = 0.250 TEMP(K) = 4.32 PRESS = 0.0 Etot = -934.7148 EKtot = 8.4908 EPtot = -943.2055 BOND = 23.2151 ANGLE = 77.5684 DIHED = 234.2219 1-4 NB = 88.7176 1-4 EEL = 1316.0229 VDWAALS = -48.7142 EELEC = -2088.6974 EGB = -545.5399 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -33.5783 Energy for replicate 3 = -33.5060 Energy for replicate 4 = -33.5114 Energy for replicate 5 = -33.4630 Energy for replicate 6 = -33.4835 Energy for replicate 7 = -33.5605 Energy for replicate 8 = -33.5363 Energy for replicate 9 = -33.5127 Energy for replicate 10 = -33.5355 Energy for replicate 11 = -33.5181 Energy for replicate 12 = -33.5500 Energy for replicate 13 = -33.5526 Energy for replicate 14 = -32.2856 Energy for replicate 15 = -11.5623 Energy for replicate 16 = -13.5242 Energy for replicate 17 = -30.9996 Energy for replicate 18 = -32.1921 Energy for replicate 19 = -32.2419 Energy for replicate 20 = -32.1917 Energy for replicate 21 = -32.2047 Energy for replicate 22 = -32.2016 Energy for replicate 23 = -32.1651 Energy for replicate 24 = -32.2187 Energy for replicate 25 = -32.1464 Energy for replicate 26 = -32.2055 Energy for replicate 27 = -32.2277 Energy for replicate 28 = -32.1626 Energy for replicate 29 = -32.1997 Energy for replicate 30 = -32.4029 Total Energy of replicates = -943.2055 NEB RMS = 3.295643 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 550 TIME(PS) = 0.275 TEMP(K) = 4.58 PRESS = 0.0 Etot = -934.2978 EKtot = 9.0094 EPtot = -943.3072 BOND = 23.3513 ANGLE = 77.9512 DIHED = 233.1794 1-4 NB = 89.0356 1-4 EEL = 1315.8930 VDWAALS = -48.5590 EELEC = -2089.6541 EGB = -544.5046 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -33.5206 Energy for replicate 3 = -33.5425 Energy for replicate 4 = -33.4702 Energy for replicate 5 = -33.5208 Energy for replicate 6 = -33.5189 Energy for replicate 7 = -33.6061 Energy for replicate 8 = -33.4988 Energy for replicate 9 = -33.4858 Energy for replicate 10 = -33.5441 Energy for replicate 11 = -33.5160 Energy for replicate 12 = -33.5381 Energy for replicate 13 = -33.4515 Energy for replicate 14 = -32.2560 Energy for replicate 15 = -12.3877 Energy for replicate 16 = -13.6665 Energy for replicate 17 = -30.9616 Energy for replicate 18 = -32.1105 Energy for replicate 19 = -32.1147 Energy for replicate 20 = -32.0796 Energy for replicate 21 = -32.1681 Energy for replicate 22 = -32.1285 Energy for replicate 23 = -32.1794 Energy for replicate 24 = -32.1176 Energy for replicate 25 = -32.1680 Energy for replicate 26 = -32.1828 Energy for replicate 27 = -32.1640 Energy for replicate 28 = -32.1520 Energy for replicate 29 = -32.0886 Energy for replicate 30 = -32.4029 Total Energy of replicates = -943.3072 NEB RMS = 3.513907 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 600 TIME(PS) = 0.300 TEMP(K) = 5.03 PRESS = 0.0 Etot = -933.2855 EKtot = 9.8963 EPtot = -943.1818 BOND = 22.9824 ANGLE = 79.2350 DIHED = 233.0345 1-4 NB = 88.9731 1-4 EEL = 1314.7640 VDWAALS = -48.4405 EELEC = -2089.3594 EGB = -544.3710 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -33.4888 Energy for replicate 3 = -33.4859 Energy for replicate 4 = -33.4548 Energy for replicate 5 = -33.5289 Energy for replicate 6 = -33.5107 Energy for replicate 7 = -33.4630 Energy for replicate 8 = -33.5006 Energy for replicate 9 = -33.4971 Energy for replicate 10 = -33.5109 Energy for replicate 11 = -33.5481 Energy for replicate 12 = -33.5125 Energy for replicate 13 = -33.3565 Energy for replicate 14 = -32.1943 Energy for replicate 15 = -12.3622 Energy for replicate 16 = -14.1482 Energy for replicate 17 = -30.7686 Energy for replicate 18 = -32.0574 Energy for replicate 19 = -32.1388 Energy for replicate 20 = -32.0564 Energy for replicate 21 = -32.1570 Energy for replicate 22 = -32.1069 Energy for replicate 23 = -32.2080 Energy for replicate 24 = -32.1852 Energy for replicate 25 = -32.1538 Energy for replicate 26 = -32.1747 Energy for replicate 27 = -32.1726 Energy for replicate 28 = -32.1567 Energy for replicate 29 = -32.1151 Energy for replicate 30 = -32.4029 Total Energy of replicates = -943.1818 NEB RMS = 3.481159 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 650 TIME(PS) = 0.325 TEMP(K) = 5.64 PRESS = 0.0 Etot = -932.4064 EKtot = 11.0971 EPtot = -943.5035 BOND = 23.6539 ANGLE = 79.1637 DIHED = 232.3833 1-4 NB = 89.0019 1-4 EEL = 1314.4701 VDWAALS = -48.2128 EELEC = -2090.0835 EGB = -543.8801 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -33.4353 Energy for replicate 3 = -33.5252 Energy for replicate 4 = -33.5426 Energy for replicate 5 = -33.5039 Energy for replicate 6 = -33.5095 Energy for replicate 7 = -33.4322 Energy for replicate 8 = -33.4254 Energy for replicate 9 = -33.5393 Energy for replicate 10 = -33.5329 Energy for replicate 11 = -33.4612 Energy for replicate 12 = -33.4857 Energy for replicate 13 = -33.3628 Energy for replicate 14 = -31.6074 Energy for replicate 15 = -12.9113 Energy for replicate 16 = -15.2939 Energy for replicate 17 = -30.5397 Energy for replicate 18 = -32.0783 Energy for replicate 19 = -32.1117 Energy for replicate 20 = -31.9759 Energy for replicate 21 = -32.1081 Energy for replicate 22 = -31.9936 Energy for replicate 23 = -32.0947 Energy for replicate 24 = -32.1070 Energy for replicate 25 = -32.1111 Energy for replicate 26 = -32.1056 Energy for replicate 27 = -32.1140 Energy for replicate 28 = -32.2097 Energy for replicate 29 = -32.2176 Energy for replicate 30 = -32.4029 Total Energy of replicates = -943.5035 NEB RMS = 3.624710 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 700 TIME(PS) = 0.350 TEMP(K) = 6.34 PRESS = 0.0 Etot = -930.7675 EKtot = 12.4806 EPtot = -943.2481 BOND = 24.0132 ANGLE = 78.4643 DIHED = 232.6177 1-4 NB = 88.6068 1-4 EEL = 1314.4064 VDWAALS = -47.9958 EELEC = -2089.8234 EGB = -543.5371 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -33.4445 Energy for replicate 3 = -33.4367 Energy for replicate 4 = -33.4808 Energy for replicate 5 = -33.4284 Energy for replicate 6 = -33.3933 Energy for replicate 7 = -33.4586 Energy for replicate 8 = -33.3502 Energy for replicate 9 = -33.4811 Energy for replicate 10 = -33.4005 Energy for replicate 11 = -33.4500 Energy for replicate 12 = -33.5327 Energy for replicate 13 = -33.2416 Energy for replicate 14 = -31.4030 Energy for replicate 15 = -13.8807 Energy for replicate 16 = -15.3211 Energy for replicate 17 = -30.3685 Energy for replicate 18 = -32.0094 Energy for replicate 19 = -32.1719 Energy for replicate 20 = -31.8767 Energy for replicate 21 = -32.1424 Energy for replicate 22 = -32.0486 Energy for replicate 23 = -32.1043 Energy for replicate 24 = -32.0676 Energy for replicate 25 = -32.1971 Energy for replicate 26 = -32.0392 Energy for replicate 27 = -32.0975 Energy for replicate 28 = -32.1682 Energy for replicate 29 = -32.0852 Energy for replicate 30 = -32.4029 Total Energy of replicates = -943.2481 NEB RMS = 3.649389 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 750 TIME(PS) = 0.375 TEMP(K) = 6.69 PRESS = 0.0 Etot = -933.3438 EKtot = 13.1628 EPtot = -946.5066 BOND = 23.4330 ANGLE = 78.6938 DIHED = 230.7134 1-4 NB = 88.4794 1-4 EEL = 1313.2464 VDWAALS = -47.8189 EELEC = -2089.5239 EGB = -543.7298 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -33.4741 Energy for replicate 3 = -33.4628 Energy for replicate 4 = -33.4761 Energy for replicate 5 = -33.4129 Energy for replicate 6 = -33.4383 Energy for replicate 7 = -33.4967 Energy for replicate 8 = -33.4990 Energy for replicate 9 = -33.4927 Energy for replicate 10 = -33.4267 Energy for replicate 11 = -33.4190 Energy for replicate 12 = -33.4389 Energy for replicate 13 = -33.3151 Energy for replicate 14 = -31.5270 Energy for replicate 15 = -15.7921 Energy for replicate 16 = -16.2697 Energy for replicate 17 = -30.6653 Energy for replicate 18 = -31.9910 Energy for replicate 19 = -32.1594 Energy for replicate 20 = -31.9169 Energy for replicate 21 = -32.1081 Energy for replicate 22 = -32.0058 Energy for replicate 23 = -32.1185 Energy for replicate 24 = -32.0958 Energy for replicate 25 = -32.0481 Energy for replicate 26 = -32.0858 Energy for replicate 27 = -32.0505 Energy for replicate 28 = -31.9650 Energy for replicate 29 = -32.1870 Energy for replicate 30 = -32.4029 Total Energy of replicates = -946.5066 NEB RMS = 3.591681 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 800 TIME(PS) = 0.400 TEMP(K) = 6.77 PRESS = 0.0 Etot = -934.0349 EKtot = 13.3175 EPtot = -947.3524 BOND = 24.5257 ANGLE = 78.2337 DIHED = 229.1684 1-4 NB = 88.1241 1-4 EEL = 1313.9470 VDWAALS = -47.5379 EELEC = -2089.9113 EGB = -543.9021 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -33.3871 Energy for replicate 3 = -33.3578 Energy for replicate 4 = -33.4542 Energy for replicate 5 = -33.4035 Energy for replicate 6 = -33.3462 Energy for replicate 7 = -33.3671 Energy for replicate 8 = -33.4262 Energy for replicate 9 = -33.3129 Energy for replicate 10 = -33.4326 Energy for replicate 11 = -33.4497 Energy for replicate 12 = -33.4544 Energy for replicate 13 = -33.2767 Energy for replicate 14 = -31.6688 Energy for replicate 15 = -17.1940 Energy for replicate 16 = -17.0940 Energy for replicate 17 = -30.5622 Energy for replicate 18 = -31.9169 Energy for replicate 19 = -32.0720 Energy for replicate 20 = -32.0206 Energy for replicate 21 = -31.9417 Energy for replicate 22 = -31.9933 Energy for replicate 23 = -32.0688 Energy for replicate 24 = -31.9621 Energy for replicate 25 = -31.9699 Energy for replicate 26 = -32.0513 Energy for replicate 27 = -31.9829 Energy for replicate 28 = -32.0663 Energy for replicate 29 = -31.9509 Energy for replicate 30 = -32.4029 Total Energy of replicates = -947.3524 NEB RMS = 3.716828 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 850 TIME(PS) = 0.425 TEMP(K) = 7.26 PRESS = 0.0 Etot = -935.0821 EKtot = 14.2834 EPtot = -949.3654 BOND = 24.2885 ANGLE = 77.4499 DIHED = 227.8595 1-4 NB = 87.9191 1-4 EEL = 1314.2730 VDWAALS = -47.1007 EELEC = -2089.7986 EGB = -544.2561 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -33.3285 Energy for replicate 3 = -33.4593 Energy for replicate 4 = -33.3832 Energy for replicate 5 = -33.5330 Energy for replicate 6 = -33.3998 Energy for replicate 7 = -33.4484 Energy for replicate 8 = -33.2539 Energy for replicate 9 = -33.4589 Energy for replicate 10 = -33.5127 Energy for replicate 11 = -33.3861 Energy for replicate 12 = -33.3367 Energy for replicate 13 = -33.2794 Energy for replicate 14 = -31.7687 Energy for replicate 15 = -18.8952 Energy for replicate 16 = -17.0406 Energy for replicate 17 = -30.5564 Energy for replicate 18 = -31.9495 Energy for replicate 19 = -31.9967 Energy for replicate 20 = -32.0475 Energy for replicate 21 = -31.9290 Energy for replicate 22 = -32.1146 Energy for replicate 23 = -32.0826 Energy for replicate 24 = -32.0146 Energy for replicate 25 = -31.9582 Energy for replicate 26 = -32.0379 Energy for replicate 27 = -31.9025 Energy for replicate 28 = -32.0307 Energy for replicate 29 = -32.0927 Energy for replicate 30 = -32.4029 Total Energy of replicates = -949.3654 NEB RMS = 3.704534 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 900 TIME(PS) = 0.450 TEMP(K) = 7.68 PRESS = 0.0 Etot = -934.7497 EKtot = 15.1008 EPtot = -949.8505 BOND = 23.3283 ANGLE = 78.5934 DIHED = 227.2506 1-4 NB = 87.7794 1-4 EEL = 1313.9681 VDWAALS = -46.7752 EELEC = -2090.0964 EGB = -543.8987 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -33.3927 Energy for replicate 3 = -33.3379 Energy for replicate 4 = -33.4431 Energy for replicate 5 = -33.4154 Energy for replicate 6 = -33.4167 Energy for replicate 7 = -33.3455 Energy for replicate 8 = -33.4446 Energy for replicate 9 = -33.2442 Energy for replicate 10 = -33.3843 Energy for replicate 11 = -33.3196 Energy for replicate 12 = -33.4105 Energy for replicate 13 = -33.1493 Energy for replicate 14 = -31.5013 Energy for replicate 15 = -19.8024 Energy for replicate 16 = -17.4970 Energy for replicate 17 = -30.5509 Energy for replicate 18 = -32.0115 Energy for replicate 19 = -31.8900 Energy for replicate 20 = -32.0681 Energy for replicate 21 = -32.0387 Energy for replicate 22 = -31.9910 Energy for replicate 23 = -32.0973 Energy for replicate 24 = -32.0559 Energy for replicate 25 = -31.9277 Energy for replicate 26 = -32.0938 Energy for replicate 27 = -32.0476 Energy for replicate 28 = -31.8922 Energy for replicate 29 = -31.9131 Energy for replicate 30 = -32.4029 Total Energy of replicates = -949.8505 NEB RMS = 3.710886 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 950 TIME(PS) = 0.475 TEMP(K) = 8.75 PRESS = 0.0 Etot = -932.9607 EKtot = 17.2149 EPtot = -950.1757 BOND = 24.5735 ANGLE = 76.5351 DIHED = 227.0367 1-4 NB = 87.6767 1-4 EEL = 1314.0450 VDWAALS = -46.4450 EELEC = -2089.8607 EGB = -543.7370 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -33.4331 Energy for replicate 3 = -33.3982 Energy for replicate 4 = -33.3160 Energy for replicate 5 = -33.4295 Energy for replicate 6 = -33.3353 Energy for replicate 7 = -33.4770 Energy for replicate 8 = -33.4681 Energy for replicate 9 = -33.3177 Energy for replicate 10 = -33.3696 Energy for replicate 11 = -33.2290 Energy for replicate 12 = -33.3241 Energy for replicate 13 = -33.2927 Energy for replicate 14 = -31.5589 Energy for replicate 15 = -19.3173 Energy for replicate 16 = -18.3794 Energy for replicate 17 = -30.6665 Energy for replicate 18 = -31.7246 Energy for replicate 19 = -32.0240 Energy for replicate 20 = -32.0375 Energy for replicate 21 = -31.9070 Energy for replicate 22 = -32.0390 Energy for replicate 23 = -32.0328 Energy for replicate 24 = -32.0410 Energy for replicate 25 = -31.9804 Energy for replicate 26 = -32.0703 Energy for replicate 27 = -31.9661 Energy for replicate 28 = -31.8786 Energy for replicate 29 = -31.9936 Energy for replicate 30 = -32.4029 Total Energy of replicates = -950.1757 NEB RMS = 3.774712 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 1000 TIME(PS) = 0.500 TEMP(K) = 8.22 PRESS = 0.0 Etot = -934.2921 EKtot = 16.1754 EPtot = -950.4674 BOND = 24.6399 ANGLE = 77.4559 DIHED = 226.3681 1-4 NB = 87.6494 1-4 EEL = 1313.5843 VDWAALS = -45.9649 EELEC = -2090.7608 EGB = -543.4392 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -33.2564 Energy for replicate 3 = -33.3724 Energy for replicate 4 = -33.1679 Energy for replicate 5 = -33.3464 Energy for replicate 6 = -33.4608 Energy for replicate 7 = -33.2713 Energy for replicate 8 = -33.4159 Energy for replicate 9 = -33.3842 Energy for replicate 10 = -33.4367 Energy for replicate 11 = -33.3020 Energy for replicate 12 = -33.1818 Energy for replicate 13 = -32.9633 Energy for replicate 14 = -31.5761 Energy for replicate 15 = -20.9226 Energy for replicate 16 = -18.1506 Energy for replicate 17 = -30.6423 Energy for replicate 18 = -31.8884 Energy for replicate 19 = -31.9317 Energy for replicate 20 = -32.0133 Energy for replicate 21 = -31.9231 Energy for replicate 22 = -31.9793 Energy for replicate 23 = -31.8926 Energy for replicate 24 = -31.9483 Energy for replicate 25 = -32.0317 Energy for replicate 26 = -32.0114 Energy for replicate 27 = -31.9438 Energy for replicate 28 = -31.8688 Energy for replicate 29 = -32.0159 Energy for replicate 30 = -32.4029 Total Energy of replicates = -950.4674 NEB RMS = 3.805011 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 1050 TIME(PS) = 0.525 TEMP(K) = 9.15 PRESS = 0.0 Etot = -933.8399 EKtot = 17.9975 EPtot = -951.8373 BOND = 24.1765 ANGLE = 77.8643 DIHED = 225.3549 1-4 NB = 87.2308 1-4 EEL = 1314.5839 VDWAALS = -45.6063 EELEC = -2091.1834 EGB = -544.2581 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -33.3179 Energy for replicate 3 = -33.3461 Energy for replicate 4 = -33.3597 Energy for replicate 5 = -33.3092 Energy for replicate 6 = -33.4031 Energy for replicate 7 = -33.4200 Energy for replicate 8 = -33.2392 Energy for replicate 9 = -33.3033 Energy for replicate 10 = -33.3090 Energy for replicate 11 = -33.2386 Energy for replicate 12 = -33.3750 Energy for replicate 13 = -33.1286 Energy for replicate 14 = -31.5290 Energy for replicate 15 = -21.7444 Energy for replicate 16 = -19.2190 Energy for replicate 17 = -30.4876 Energy for replicate 18 = -31.7035 Energy for replicate 19 = -32.0363 Energy for replicate 20 = -31.8695 Energy for replicate 21 = -31.9778 Energy for replicate 22 = -31.8333 Energy for replicate 23 = -31.9441 Energy for replicate 24 = -31.8486 Energy for replicate 25 = -31.9860 Energy for replicate 26 = -31.9433 Energy for replicate 27 = -32.0358 Energy for replicate 28 = -31.8447 Energy for replicate 29 = -31.9167 Energy for replicate 30 = -32.4029 Total Energy of replicates = -951.8373 NEB RMS = 3.755185 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 1100 TIME(PS) = 0.550 TEMP(K) = 9.30 PRESS = 0.0 Etot = -933.4263 EKtot = 18.2986 EPtot = -951.7249 BOND = 24.7870 ANGLE = 78.6941 DIHED = 224.6078 1-4 NB = 87.3352 1-4 EEL = 1313.0474 VDWAALS = -45.4191 EELEC = -2091.0245 EGB = -543.7529 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -33.2058 Energy for replicate 3 = -33.4766 Energy for replicate 4 = -33.3538 Energy for replicate 5 = -33.1287 Energy for replicate 6 = -33.2425 Energy for replicate 7 = -33.4352 Energy for replicate 8 = -33.2468 Energy for replicate 9 = -33.1867 Energy for replicate 10 = -33.1556 Energy for replicate 11 = -33.1456 Energy for replicate 12 = -33.3226 Energy for replicate 13 = -32.7757 Energy for replicate 14 = -31.4509 Energy for replicate 15 = -22.9666 Energy for replicate 16 = -19.8141 Energy for replicate 17 = -30.2224 Energy for replicate 18 = -31.6546 Energy for replicate 19 = -31.6589 Energy for replicate 20 = -31.8707 Energy for replicate 21 = -31.9464 Energy for replicate 22 = -31.8588 Energy for replicate 23 = -31.9937 Energy for replicate 24 = -31.9456 Energy for replicate 25 = -31.9613 Energy for replicate 26 = -31.9801 Energy for replicate 27 = -31.9070 Energy for replicate 28 = -31.8453 Energy for replicate 29 = -31.8047 Energy for replicate 30 = -32.4029 Total Energy of replicates = -951.7249 NEB RMS = 3.904871 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 1150 TIME(PS) = 0.575 TEMP(K) = 9.79 PRESS = 0.0 Etot = -933.5373 EKtot = 19.2624 EPtot = -952.7997 BOND = 25.0709 ANGLE = 76.8317 DIHED = 223.9814 1-4 NB = 87.4911 1-4 EEL = 1314.7153 VDWAALS = -45.2491 EELEC = -2092.1610 EGB = -543.4799 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -33.3092 Energy for replicate 3 = -33.1625 Energy for replicate 4 = -33.4598 Energy for replicate 5 = -33.2657 Energy for replicate 6 = -33.3372 Energy for replicate 7 = -33.2803 Energy for replicate 8 = -33.2269 Energy for replicate 9 = -33.3363 Energy for replicate 10 = -33.3045 Energy for replicate 11 = -33.1603 Energy for replicate 12 = -33.2944 Energy for replicate 13 = -32.7562 Energy for replicate 14 = -31.5649 Energy for replicate 15 = -23.5858 Energy for replicate 16 = -19.9450 Energy for replicate 17 = -30.2018 Energy for replicate 18 = -31.7251 Energy for replicate 19 = -31.8307 Energy for replicate 20 = -32.0401 Energy for replicate 21 = -31.8660 Energy for replicate 22 = -31.8248 Energy for replicate 23 = -31.8670 Energy for replicate 24 = -32.0007 Energy for replicate 25 = -31.7138 Energy for replicate 26 = -31.9362 Energy for replicate 27 = -31.9444 Energy for replicate 28 = -31.8215 Energy for replicate 29 = -31.8703 Energy for replicate 30 = -32.4029 Total Energy of replicates = -952.7997 NEB RMS = 3.884760 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 1200 TIME(PS) = 0.600 TEMP(K) = 9.79 PRESS = 0.0 Etot = -931.6905 EKtot = 19.2553 EPtot = -950.9458 BOND = 25.3993 ANGLE = 79.1098 DIHED = 223.9957 1-4 NB = 87.1053 1-4 EEL = 1314.4375 VDWAALS = -45.1443 EELEC = -2092.5754 EGB = -543.2738 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -33.3278 Energy for replicate 3 = -33.2807 Energy for replicate 4 = -33.0766 Energy for replicate 5 = -33.4193 Energy for replicate 6 = -33.2618 Energy for replicate 7 = -33.2629 Energy for replicate 8 = -33.2269 Energy for replicate 9 = -33.0631 Energy for replicate 10 = -33.1822 Energy for replicate 11 = -33.0712 Energy for replicate 12 = -32.9769 Energy for replicate 13 = -32.7541 Energy for replicate 14 = -31.1816 Energy for replicate 15 = -23.8632 Energy for replicate 16 = -20.0950 Energy for replicate 17 = -29.8281 Energy for replicate 18 = -31.4075 Energy for replicate 19 = -31.7532 Energy for replicate 20 = -32.0098 Energy for replicate 21 = -31.9460 Energy for replicate 22 = -31.5981 Energy for replicate 23 = -31.9095 Energy for replicate 24 = -31.8613 Energy for replicate 25 = -31.9698 Energy for replicate 26 = -31.8249 Energy for replicate 27 = -31.8297 Energy for replicate 28 = -31.9472 Energy for replicate 29 = -31.8491 Energy for replicate 30 = -32.4029 Total Energy of replicates = -950.9458 NEB RMS = 4.179034 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 1250 TIME(PS) = 0.625 TEMP(K) = 11.08 PRESS = 0.0 Etot = -929.1376 EKtot = 21.8026 EPtot = -950.9402 BOND = 24.3460 ANGLE = 78.9241 DIHED = 224.1085 1-4 NB = 87.2187 1-4 EEL = 1315.6676 VDWAALS = -44.7019 EELEC = -2092.4574 EGB = -544.0458 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -33.0817 Energy for replicate 3 = -33.1872 Energy for replicate 4 = -33.1665 Energy for replicate 5 = -33.3693 Energy for replicate 6 = -33.1654 Energy for replicate 7 = -33.1262 Energy for replicate 8 = -33.2740 Energy for replicate 9 = -33.3087 Energy for replicate 10 = -33.2718 Energy for replicate 11 = -33.3213 Energy for replicate 12 = -33.1190 Energy for replicate 13 = -32.8044 Energy for replicate 14 = -31.2076 Energy for replicate 15 = -23.5312 Energy for replicate 16 = -20.7620 Energy for replicate 17 = -29.8064 Energy for replicate 18 = -31.4973 Energy for replicate 19 = -31.9045 Energy for replicate 20 = -31.8836 Energy for replicate 21 = -31.7199 Energy for replicate 22 = -31.7300 Energy for replicate 23 = -31.8697 Energy for replicate 24 = -31.5303 Energy for replicate 25 = -31.9520 Energy for replicate 26 = -31.8837 Energy for replicate 27 = -31.7088 Energy for replicate 28 = -31.9045 Energy for replicate 29 = -31.6852 Energy for replicate 30 = -32.4029 Total Energy of replicates = -950.9402 NEB RMS = 3.990434 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 1300 TIME(PS) = 0.650 TEMP(K) = 10.93 PRESS = 0.0 Etot = -928.8417 EKtot = 21.5107 EPtot = -950.3524 BOND = 25.9798 ANGLE = 78.5447 DIHED = 223.8100 1-4 NB = 86.6182 1-4 EEL = 1315.2016 VDWAALS = -44.6568 EELEC = -2092.2015 EGB = -543.6484 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -33.1248 Energy for replicate 3 = -33.2009 Energy for replicate 4 = -33.2360 Energy for replicate 5 = -33.1647 Energy for replicate 6 = -33.1274 Energy for replicate 7 = -33.0569 Energy for replicate 8 = -33.1506 Energy for replicate 9 = -33.2305 Energy for replicate 10 = -32.9654 Energy for replicate 11 = -33.0823 Energy for replicate 12 = -33.0829 Energy for replicate 13 = -32.8024 Energy for replicate 14 = -30.8366 Energy for replicate 15 = -23.8003 Energy for replicate 16 = -20.9094 Energy for replicate 17 = -30.0336 Energy for replicate 18 = -31.5603 Energy for replicate 19 = -31.8091 Energy for replicate 20 = -31.8909 Energy for replicate 21 = -31.5009 Energy for replicate 22 = -31.7797 Energy for replicate 23 = -32.0247 Energy for replicate 24 = -31.5621 Energy for replicate 25 = -31.7601 Energy for replicate 26 = -31.9761 Energy for replicate 27 = -31.7395 Energy for replicate 28 = -31.7378 Energy for replicate 29 = -32.0382 Energy for replicate 30 = -32.4029 Total Energy of replicates = -950.3524 NEB RMS = 4.139158 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 1350 TIME(PS) = 0.675 TEMP(K) = 11.84 PRESS = 0.0 Etot = -928.1677 EKtot = 23.2974 EPtot = -951.4651 BOND = 27.1224 ANGLE = 76.4248 DIHED = 222.9852 1-4 NB = 86.1947 1-4 EEL = 1316.3251 VDWAALS = -44.0442 EELEC = -2092.4343 EGB = -544.0388 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -32.9521 Energy for replicate 3 = -33.1647 Energy for replicate 4 = -33.3104 Energy for replicate 5 = -33.1180 Energy for replicate 6 = -33.2734 Energy for replicate 7 = -33.2063 Energy for replicate 8 = -33.1867 Energy for replicate 9 = -33.1770 Energy for replicate 10 = -33.1372 Energy for replicate 11 = -33.2419 Energy for replicate 12 = -33.2464 Energy for replicate 13 = -32.5681 Energy for replicate 14 = -31.1861 Energy for replicate 15 = -24.4108 Energy for replicate 16 = -21.3502 Energy for replicate 17 = -29.8128 Energy for replicate 18 = -31.4555 Energy for replicate 19 = -31.6151 Energy for replicate 20 = -31.9222 Energy for replicate 21 = -31.8556 Energy for replicate 22 = -31.7694 Energy for replicate 23 = -31.8014 Energy for replicate 24 = -31.6120 Energy for replicate 25 = -31.6848 Energy for replicate 26 = -31.7963 Energy for replicate 27 = -31.8329 Energy for replicate 28 = -31.7260 Energy for replicate 29 = -31.8834 Energy for replicate 30 = -32.4029 Total Energy of replicates = -951.4651 NEB RMS = 4.256315 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 1400 TIME(PS) = 0.700 TEMP(K) = 11.85 PRESS = 0.0 Etot = -927.0084 EKtot = 23.3048 EPtot = -950.3131 BOND = 26.0180 ANGLE = 79.0851 DIHED = 222.2808 1-4 NB = 86.4108 1-4 EEL = 1316.4198 VDWAALS = -43.5281 EELEC = -2093.5016 EGB = -543.4979 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -32.8494 Energy for replicate 3 = -33.1613 Energy for replicate 4 = -33.2159 Energy for replicate 5 = -33.2194 Energy for replicate 6 = -32.9606 Energy for replicate 7 = -33.1180 Energy for replicate 8 = -33.1474 Energy for replicate 9 = -33.1100 Energy for replicate 10 = -33.0203 Energy for replicate 11 = -33.0192 Energy for replicate 12 = -33.0284 Energy for replicate 13 = -32.8040 Energy for replicate 14 = -31.1002 Energy for replicate 15 = -24.7229 Energy for replicate 16 = -21.1471 Energy for replicate 17 = -29.8995 Energy for replicate 18 = -31.5640 Energy for replicate 19 = -31.4997 Energy for replicate 20 = -31.8804 Energy for replicate 21 = -31.7369 Energy for replicate 22 = -31.6740 Energy for replicate 23 = -31.8399 Energy for replicate 24 = -31.6483 Energy for replicate 25 = -31.7680 Energy for replicate 26 = -31.6919 Energy for replicate 27 = -31.8698 Energy for replicate 28 = -31.7125 Energy for replicate 29 = -31.7361 Energy for replicate 30 = -32.4029 Total Energy of replicates = -950.3131 NEB RMS = 4.150557 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 1450 TIME(PS) = 0.725 TEMP(K) = 12.67 PRESS = 0.0 Etot = -925.0884 EKtot = 24.9299 EPtot = -950.0183 BOND = 27.5026 ANGLE = 76.8408 DIHED = 223.2957 1-4 NB = 86.6742 1-4 EEL = 1316.3381 VDWAALS = -43.4852 EELEC = -2094.7748 EGB = -542.4097 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -33.2275 Energy for replicate 3 = -33.2118 Energy for replicate 4 = -33.1131 Energy for replicate 5 = -33.0460 Energy for replicate 6 = -33.0015 Energy for replicate 7 = -33.2362 Energy for replicate 8 = -33.1622 Energy for replicate 9 = -33.1070 Energy for replicate 10 = -32.9110 Energy for replicate 11 = -33.3368 Energy for replicate 12 = -32.8524 Energy for replicate 13 = -32.8028 Energy for replicate 14 = -31.2095 Energy for replicate 15 = -24.5976 Energy for replicate 16 = -20.8227 Energy for replicate 17 = -29.9339 Energy for replicate 18 = -31.3235 Energy for replicate 19 = -31.6097 Energy for replicate 20 = -31.8578 Energy for replicate 21 = -31.5484 Energy for replicate 22 = -31.6658 Energy for replicate 23 = -31.8495 Energy for replicate 24 = -31.5548 Energy for replicate 25 = -31.8193 Energy for replicate 26 = -31.7310 Energy for replicate 27 = -31.8519 Energy for replicate 28 = -31.6787 Energy for replicate 29 = -31.7876 Energy for replicate 30 = -32.4029 Total Energy of replicates = -950.0183 NEB RMS = 4.270198 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 1500 TIME(PS) = 0.750 TEMP(K) = 12.72 PRESS = 0.0 Etot = -924.2661 EKtot = 25.0292 EPtot = -949.2953 BOND = 26.8039 ANGLE = 79.1620 DIHED = 222.8873 1-4 NB = 86.9757 1-4 EEL = 1314.6584 VDWAALS = -43.3590 EELEC = -2094.1729 EGB = -542.2507 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -32.9680 Energy for replicate 3 = -33.1100 Energy for replicate 4 = -33.2022 Energy for replicate 5 = -32.7744 Energy for replicate 6 = -32.9466 Energy for replicate 7 = -33.1477 Energy for replicate 8 = -33.1001 Energy for replicate 9 = -33.1220 Energy for replicate 10 = -33.0774 Energy for replicate 11 = -33.0938 Energy for replicate 12 = -32.8234 Energy for replicate 13 = -32.6201 Energy for replicate 14 = -31.2169 Energy for replicate 15 = -24.9773 Energy for replicate 16 = -21.4389 Energy for replicate 17 = -29.6313 Energy for replicate 18 = -31.3171 Energy for replicate 19 = -31.6677 Energy for replicate 20 = -31.8385 Energy for replicate 21 = -31.4643 Energy for replicate 22 = -31.5214 Energy for replicate 23 = -31.8273 Energy for replicate 24 = -31.7551 Energy for replicate 25 = -31.7034 Energy for replicate 26 = -31.6826 Energy for replicate 27 = -31.8627 Energy for replicate 28 = -31.5467 Energy for replicate 29 = -31.6899 Energy for replicate 30 = -32.4029 Total Energy of replicates = -949.2953 NEB RMS = 4.281888 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 1550 TIME(PS) = 0.775 TEMP(K) = 13.42 PRESS = 0.0 Etot = -922.0910 EKtot = 26.4098 EPtot = -948.5008 BOND = 27.7252 ANGLE = 79.7247 DIHED = 222.3192 1-4 NB = 86.6187 1-4 EEL = 1315.7844 VDWAALS = -42.6032 EELEC = -2095.9951 EGB = -542.0747 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -32.8595 Energy for replicate 3 = -33.0073 Energy for replicate 4 = -33.0363 Energy for replicate 5 = -33.0515 Energy for replicate 6 = -32.9736 Energy for replicate 7 = -33.3330 Energy for replicate 8 = -32.7065 Energy for replicate 9 = -33.1802 Energy for replicate 10 = -32.9036 Energy for replicate 11 = -33.2161 Energy for replicate 12 = -32.9511 Energy for replicate 13 = -32.5341 Energy for replicate 14 = -30.7530 Energy for replicate 15 = -25.1159 Energy for replicate 16 = -21.6696 Energy for replicate 17 = -29.5945 Energy for replicate 18 = -31.5121 Energy for replicate 19 = -31.4427 Energy for replicate 20 = -31.6248 Energy for replicate 21 = -31.6635 Energy for replicate 22 = -31.6834 Energy for replicate 23 = -31.6302 Energy for replicate 24 = -31.4637 Energy for replicate 25 = -31.4786 Energy for replicate 26 = -31.7607 Energy for replicate 27 = -31.8221 Energy for replicate 28 = -31.4794 Energy for replicate 29 = -31.8858 Energy for replicate 30 = -32.4029 Total Energy of replicates = -948.5008 NEB RMS = 4.283326 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 1600 TIME(PS) = 0.800 TEMP(K) = 13.74 PRESS = 0.0 Etot = -921.2599 EKtot = 27.0396 EPtot = -948.2995 BOND = 29.0027 ANGLE = 78.8928 DIHED = 222.0159 1-4 NB = 86.2114 1-4 EEL = 1316.1542 VDWAALS = -42.4709 EELEC = -2096.6202 EGB = -541.4854 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -32.8824 Energy for replicate 3 = -33.1866 Energy for replicate 4 = -33.0197 Energy for replicate 5 = -32.7410 Energy for replicate 6 = -33.0780 Energy for replicate 7 = -32.9972 Energy for replicate 8 = -32.7653 Energy for replicate 9 = -33.1278 Energy for replicate 10 = -32.7928 Energy for replicate 11 = -33.0445 Energy for replicate 12 = -32.9603 Energy for replicate 13 = -32.3609 Energy for replicate 14 = -30.8481 Energy for replicate 15 = -25.2910 Energy for replicate 16 = -21.6961 Energy for replicate 17 = -29.6191 Energy for replicate 18 = -31.4760 Energy for replicate 19 = -31.7684 Energy for replicate 20 = -31.8661 Energy for replicate 21 = -31.5916 Energy for replicate 22 = -31.7272 Energy for replicate 23 = -31.8068 Energy for replicate 24 = -31.4439 Energy for replicate 25 = -31.4634 Energy for replicate 26 = -31.7202 Energy for replicate 27 = -31.7085 Energy for replicate 28 = -31.5158 Energy for replicate 29 = -31.6327 Energy for replicate 30 = -32.4029 Total Energy of replicates = -948.2995 NEB RMS = 4.615946 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 1650 TIME(PS) = 0.825 TEMP(K) = 13.09 PRESS = 0.0 Etot = -923.0063 EKtot = 25.7478 EPtot = -948.7541 BOND = 28.4839 ANGLE = 78.5614 DIHED = 221.5825 1-4 NB = 86.4132 1-4 EEL = 1316.7446 VDWAALS = -42.4144 EELEC = -2096.5211 EGB = -541.6042 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -32.8784 Energy for replicate 3 = -33.0898 Energy for replicate 4 = -33.0040 Energy for replicate 5 = -32.9562 Energy for replicate 6 = -32.8879 Energy for replicate 7 = -33.0280 Energy for replicate 8 = -32.9481 Energy for replicate 9 = -32.8807 Energy for replicate 10 = -33.0878 Energy for replicate 11 = -32.9468 Energy for replicate 12 = -32.9201 Energy for replicate 13 = -32.8330 Energy for replicate 14 = -30.9986 Energy for replicate 15 = -25.3641 Energy for replicate 16 = -22.2527 Energy for replicate 17 = -29.7204 Energy for replicate 18 = -31.4510 Energy for replicate 19 = -31.6627 Energy for replicate 20 = -31.7295 Energy for replicate 21 = -31.3520 Energy for replicate 22 = -31.5357 Energy for replicate 23 = -31.8306 Energy for replicate 24 = -31.4855 Energy for replicate 25 = -31.4337 Energy for replicate 26 = -31.6495 Energy for replicate 27 = -31.5586 Energy for replicate 28 = -31.5237 Energy for replicate 29 = -31.5766 Energy for replicate 30 = -32.4029 Total Energy of replicates = -948.7541 NEB RMS = 4.552874 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 1700 TIME(PS) = 0.850 TEMP(K) = 13.88 PRESS = 0.0 Etot = -922.0396 EKtot = 27.3072 EPtot = -949.3468 BOND = 27.3337 ANGLE = 78.7571 DIHED = 220.8736 1-4 NB = 87.0766 1-4 EEL = 1316.3019 VDWAALS = -42.2281 EELEC = -2095.9539 EGB = -541.5077 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -32.7038 Energy for replicate 3 = -32.9987 Energy for replicate 4 = -33.1138 Energy for replicate 5 = -32.9364 Energy for replicate 6 = -32.9332 Energy for replicate 7 = -32.8359 Energy for replicate 8 = -33.0812 Energy for replicate 9 = -33.0378 Energy for replicate 10 = -33.2023 Energy for replicate 11 = -32.8573 Energy for replicate 12 = -32.8422 Energy for replicate 13 = -32.3402 Energy for replicate 14 = -30.8651 Energy for replicate 15 = -26.0635 Energy for replicate 16 = -22.2853 Energy for replicate 17 = -29.5042 Energy for replicate 18 = -31.1120 Energy for replicate 19 = -31.3951 Energy for replicate 20 = -31.8401 Energy for replicate 21 = -31.7420 Energy for replicate 22 = -31.8196 Energy for replicate 23 = -31.6451 Energy for replicate 24 = -31.7551 Energy for replicate 25 = -31.8198 Energy for replicate 26 = -31.5258 Energy for replicate 27 = -31.5206 Energy for replicate 28 = -31.7497 Energy for replicate 29 = -31.6528 Energy for replicate 30 = -32.4029 Total Energy of replicates = -949.3468 NEB RMS = 4.525588 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 1750 TIME(PS) = 0.875 TEMP(K) = 14.72 PRESS = 0.0 Etot = -919.7278 EKtot = 28.9548 EPtot = -948.6825 BOND = 27.8208 ANGLE = 79.2302 DIHED = 221.4201 1-4 NB = 86.2265 1-4 EEL = 1317.7987 VDWAALS = -42.3951 EELEC = -2097.0073 EGB = -541.7764 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -32.9798 Energy for replicate 3 = -33.1032 Energy for replicate 4 = -32.9059 Energy for replicate 5 = -32.8716 Energy for replicate 6 = -33.2522 Energy for replicate 7 = -33.0371 Energy for replicate 8 = -33.0459 Energy for replicate 9 = -33.0195 Energy for replicate 10 = -33.0218 Energy for replicate 11 = -33.0183 Energy for replicate 12 = -33.0145 Energy for replicate 13 = -32.4163 Energy for replicate 14 = -31.1639 Energy for replicate 15 = -25.7845 Energy for replicate 16 = -21.8101 Energy for replicate 17 = -29.4825 Energy for replicate 18 = -31.2883 Energy for replicate 19 = -31.4785 Energy for replicate 20 = -31.6574 Energy for replicate 21 = -31.5159 Energy for replicate 22 = -31.5993 Energy for replicate 23 = -31.6803 Energy for replicate 24 = -31.4494 Energy for replicate 25 = -31.6582 Energy for replicate 26 = -31.4675 Energy for replicate 27 = -31.6716 Energy for replicate 28 = -31.5717 Energy for replicate 29 = -31.5490 Energy for replicate 30 = -32.4029 Total Energy of replicates = -948.6825 NEB RMS = 4.485549 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 1800 TIME(PS) = 0.900 TEMP(K) = 15.01 PRESS = 0.0 Etot = -917.1810 EKtot = 29.5278 EPtot = -946.7089 BOND = 29.1088 ANGLE = 80.5317 DIHED = 221.2499 1-4 NB = 85.8943 1-4 EEL = 1317.8302 VDWAALS = -42.5355 EELEC = -2094.9671 EGB = -543.8212 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -33.0601 Energy for replicate 3 = -32.9826 Energy for replicate 4 = -32.8570 Energy for replicate 5 = -33.2172 Energy for replicate 6 = -32.9645 Energy for replicate 7 = -32.9148 Energy for replicate 8 = -33.0572 Energy for replicate 9 = -32.6155 Energy for replicate 10 = -33.1226 Energy for replicate 11 = -32.9512 Energy for replicate 12 = -32.9788 Energy for replicate 13 = -32.4329 Energy for replicate 14 = -30.8632 Energy for replicate 15 = -26.3556 Energy for replicate 16 = -21.5487 Energy for replicate 17 = -29.5591 Energy for replicate 18 = -31.0486 Energy for replicate 19 = -31.3045 Energy for replicate 20 = -31.4776 Energy for replicate 21 = -31.5835 Energy for replicate 22 = -31.4314 Energy for replicate 23 = -31.6723 Energy for replicate 24 = -31.6656 Energy for replicate 25 = -31.4029 Energy for replicate 26 = -31.2223 Energy for replicate 27 = -31.5272 Energy for replicate 28 = -31.4196 Energy for replicate 29 = -31.3042 Energy for replicate 30 = -32.4029 Total Energy of replicates = -946.7089 NEB RMS = 4.902427 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 1850 TIME(PS) = 0.925 TEMP(K) = 15.70 PRESS = 0.0 Etot = -915.9403 EKtot = 30.8830 EPtot = -946.8233 BOND = 29.2135 ANGLE = 80.2735 DIHED = 222.0792 1-4 NB = 85.2375 1-4 EEL = 1317.0352 VDWAALS = -42.8307 EELEC = -2095.4314 EGB = -542.4001 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -32.8432 Energy for replicate 3 = -33.0830 Energy for replicate 4 = -33.0181 Energy for replicate 5 = -32.6040 Energy for replicate 6 = -33.0608 Energy for replicate 7 = -33.0125 Energy for replicate 8 = -32.7836 Energy for replicate 9 = -33.0103 Energy for replicate 10 = -32.8602 Energy for replicate 11 = -33.0507 Energy for replicate 12 = -32.9074 Energy for replicate 13 = -32.4651 Energy for replicate 14 = -30.6228 Energy for replicate 15 = -25.9945 Energy for replicate 16 = -21.9917 Energy for replicate 17 = -29.7356 Energy for replicate 18 = -31.3625 Energy for replicate 19 = -31.4865 Energy for replicate 20 = -31.4505 Energy for replicate 21 = -31.6503 Energy for replicate 22 = -31.5168 Energy for replicate 23 = -31.6907 Energy for replicate 24 = -31.4929 Energy for replicate 25 = -31.1359 Energy for replicate 26 = -31.1815 Energy for replicate 27 = -31.7229 Energy for replicate 28 = -31.6102 Energy for replicate 29 = -31.3108 Energy for replicate 30 = -32.4029 Total Energy of replicates = -946.8233 NEB RMS = 4.810994 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 1900 TIME(PS) = 0.950 TEMP(K) = 16.46 PRESS = 0.0 Etot = -915.8945 EKtot = 32.3904 EPtot = -948.2850 BOND = 27.3603 ANGLE = 80.4621 DIHED = 221.1246 1-4 NB = 86.1098 1-4 EEL = 1317.0440 VDWAALS = -42.7401 EELEC = -2095.1850 EGB = -542.4607 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -33.1081 Energy for replicate 3 = -32.8300 Energy for replicate 4 = -32.9149 Energy for replicate 5 = -32.9761 Energy for replicate 6 = -32.8621 Energy for replicate 7 = -32.8611 Energy for replicate 8 = -32.8659 Energy for replicate 9 = -32.9102 Energy for replicate 10 = -32.9928 Energy for replicate 11 = -33.1973 Energy for replicate 12 = -33.0437 Energy for replicate 13 = -32.3925 Energy for replicate 14 = -31.1774 Energy for replicate 15 = -26.3347 Energy for replicate 16 = -22.5171 Energy for replicate 17 = -29.2422 Energy for replicate 18 = -30.9895 Energy for replicate 19 = -31.3372 Energy for replicate 20 = -31.6637 Energy for replicate 21 = -31.6541 Energy for replicate 22 = -31.4945 Energy for replicate 23 = -31.6802 Energy for replicate 24 = -31.6471 Energy for replicate 25 = -31.5244 Energy for replicate 26 = -31.3515 Energy for replicate 27 = -31.4149 Energy for replicate 28 = -31.6331 Energy for replicate 29 = -31.5005 Energy for replicate 30 = -32.4029 Total Energy of replicates = -948.2850 NEB RMS = 4.817758 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 1950 TIME(PS) = 0.975 TEMP(K) = 16.20 PRESS = 0.0 Etot = -914.0194 EKtot = 31.8740 EPtot = -945.8934 BOND = 27.4614 ANGLE = 83.3993 DIHED = 220.9927 1-4 NB = 86.4623 1-4 EEL = 1316.3568 VDWAALS = -42.7775 EELEC = -2096.5338 EGB = -541.2546 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -32.7908 Energy for replicate 3 = -32.9974 Energy for replicate 4 = -32.8993 Energy for replicate 5 = -32.6113 Energy for replicate 6 = -32.9358 Energy for replicate 7 = -32.8132 Energy for replicate 8 = -32.6228 Energy for replicate 9 = -32.9849 Energy for replicate 10 = -32.4904 Energy for replicate 11 = -32.7491 Energy for replicate 12 = -33.2645 Energy for replicate 13 = -31.8795 Energy for replicate 14 = -30.9147 Energy for replicate 15 = -26.1238 Energy for replicate 16 = -22.7926 Energy for replicate 17 = -29.3821 Energy for replicate 18 = -30.9215 Energy for replicate 19 = -31.3378 Energy for replicate 20 = -31.7110 Energy for replicate 21 = -31.5820 Energy for replicate 22 = -31.6877 Energy for replicate 23 = -31.3949 Energy for replicate 24 = -31.5855 Energy for replicate 25 = -31.3724 Energy for replicate 26 = -31.4068 Energy for replicate 27 = -31.6631 Energy for replicate 28 = -31.3890 Energy for replicate 29 = -31.4213 Energy for replicate 30 = -32.4029 Total Energy of replicates = -945.8934 NEB RMS = 4.857495 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 2000 TIME(PS) = 1.000 TEMP(K) = 16.31 PRESS = 0.0 Etot = -913.1278 EKtot = 32.0950 EPtot = -945.2227 BOND = 27.3927 ANGLE = 83.5016 DIHED = 220.6290 1-4 NB = 86.2922 1-4 EEL = 1316.2553 VDWAALS = -42.3609 EELEC = -2096.4831 EGB = -540.4496 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -32.8750 Energy for replicate 3 = -32.9039 Energy for replicate 4 = -32.5281 Energy for replicate 5 = -32.8434 Energy for replicate 6 = -32.9837 Energy for replicate 7 = -32.8067 Energy for replicate 8 = -32.6266 Energy for replicate 9 = -32.7106 Energy for replicate 10 = -32.6841 Energy for replicate 11 = -32.8017 Energy for replicate 12 = -32.7487 Energy for replicate 13 = -32.1971 Energy for replicate 14 = -30.8424 Energy for replicate 15 = -26.4388 Energy for replicate 16 = -22.6607 Energy for replicate 17 = -29.1843 Energy for replicate 18 = -30.9027 Energy for replicate 19 = -31.5918 Energy for replicate 20 = -31.4990 Energy for replicate 21 = -31.6088 Energy for replicate 22 = -31.1622 Energy for replicate 23 = -31.5434 Energy for replicate 24 = -31.6671 Energy for replicate 25 = -31.4074 Energy for replicate 26 = -31.3134 Energy for replicate 27 = -31.3433 Energy for replicate 28 = -31.4611 Energy for replicate 29 = -31.7186 Energy for replicate 30 = -32.4029 Total Energy of replicates = -945.2227 NEB RMS = 4.921365 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 2050 TIME(PS) = 1.025 TEMP(K) = 17.30 PRESS = 0.0 Etot = -912.1161 EKtot = 34.0293 EPtot = -946.1454 BOND = 28.0474 ANGLE = 81.4616 DIHED = 220.8388 1-4 NB = 86.6858 1-4 EEL = 1316.4995 VDWAALS = -42.6221 EELEC = -2095.7166 EGB = -541.3398 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -32.7811 Energy for replicate 3 = -32.8064 Energy for replicate 4 = -32.7139 Energy for replicate 5 = -33.0905 Energy for replicate 6 = -32.7787 Energy for replicate 7 = -32.9911 Energy for replicate 8 = -33.0730 Energy for replicate 9 = -32.8073 Energy for replicate 10 = -32.9972 Energy for replicate 11 = -32.8324 Energy for replicate 12 = -32.9137 Energy for replicate 13 = -32.3935 Energy for replicate 14 = -30.9720 Energy for replicate 15 = -26.3200 Energy for replicate 16 = -22.3677 Energy for replicate 17 = -29.2321 Energy for replicate 18 = -30.8916 Energy for replicate 19 = -31.4668 Energy for replicate 20 = -31.6232 Energy for replicate 21 = -31.3092 Energy for replicate 22 = -31.3240 Energy for replicate 23 = -31.5701 Energy for replicate 24 = -31.6322 Energy for replicate 25 = -31.2320 Energy for replicate 26 = -31.4670 Energy for replicate 27 = -31.5604 Energy for replicate 28 = -31.3756 Energy for replicate 29 = -31.4546 Energy for replicate 30 = -32.4029 Total Energy of replicates = -946.1454 NEB RMS = 4.668195 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 2100 TIME(PS) = 1.050 TEMP(K) = 18.71 PRESS = 0.0 Etot = -908.3911 EKtot = 36.8046 EPtot = -945.1957 BOND = 27.9310 ANGLE = 80.7243 DIHED = 221.2253 1-4 NB = 86.8932 1-4 EEL = 1319.0030 VDWAALS = -42.1386 EELEC = -2097.1989 EGB = -541.6349 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -32.8082 Energy for replicate 3 = -32.7214 Energy for replicate 4 = -32.5847 Energy for replicate 5 = -33.1168 Energy for replicate 6 = -32.7710 Energy for replicate 7 = -32.7845 Energy for replicate 8 = -32.8522 Energy for replicate 9 = -32.7120 Energy for replicate 10 = -32.9719 Energy for replicate 11 = -33.0431 Energy for replicate 12 = -32.8480 Energy for replicate 13 = -32.4826 Energy for replicate 14 = -30.7088 Energy for replicate 15 = -25.6890 Energy for replicate 16 = -22.1846 Energy for replicate 17 = -29.4557 Energy for replicate 18 = -31.0608 Energy for replicate 19 = -31.5376 Energy for replicate 20 = -31.6199 Energy for replicate 21 = -31.4699 Energy for replicate 22 = -31.5183 Energy for replicate 23 = -31.3532 Energy for replicate 24 = -31.5728 Energy for replicate 25 = -31.5331 Energy for replicate 26 = -31.1135 Energy for replicate 27 = -31.3979 Energy for replicate 28 = -31.4809 Energy for replicate 29 = -31.6349 Energy for replicate 30 = -32.4029 Total Energy of replicates = -945.1957 NEB RMS = 4.866097 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 2150 TIME(PS) = 1.075 TEMP(K) = 18.23 PRESS = 0.0 Etot = -906.8058 EKtot = 35.8650 EPtot = -942.6707 BOND = 29.9849 ANGLE = 81.6861 DIHED = 221.6795 1-4 NB = 86.2815 1-4 EEL = 1317.8097 VDWAALS = -41.8367 EELEC = -2096.7190 EGB = -541.5567 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -33.1329 Energy for replicate 3 = -32.5862 Energy for replicate 4 = -32.5172 Energy for replicate 5 = -32.5828 Energy for replicate 6 = -32.6680 Energy for replicate 7 = -32.5853 Energy for replicate 8 = -32.8400 Energy for replicate 9 = -32.8967 Energy for replicate 10 = -32.9001 Energy for replicate 11 = -32.9086 Energy for replicate 12 = -32.9245 Energy for replicate 13 = -32.4254 Energy for replicate 14 = -30.7092 Energy for replicate 15 = -25.3095 Energy for replicate 16 = -21.6538 Energy for replicate 17 = -29.4702 Energy for replicate 18 = -30.7950 Energy for replicate 19 = -31.1209 Energy for replicate 20 = -31.7865 Energy for replicate 21 = -31.8422 Energy for replicate 22 = -31.6113 Energy for replicate 23 = -31.1760 Energy for replicate 24 = -31.4691 Energy for replicate 25 = -31.2686 Energy for replicate 26 = -31.4964 Energy for replicate 27 = -31.5026 Energy for replicate 28 = -31.0148 Energy for replicate 29 = -31.3088 Energy for replicate 30 = -32.4029 Total Energy of replicates = -942.6707 NEB RMS = 5.254379 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 2200 TIME(PS) = 1.100 TEMP(K) = 18.62 PRESS = 0.0 Etot = -905.8839 EKtot = 36.6259 EPtot = -942.5098 BOND = 29.2659 ANGLE = 83.3938 DIHED = 221.2188 1-4 NB = 86.4995 1-4 EEL = 1316.9312 VDWAALS = -41.0007 EELEC = -2098.0583 EGB = -540.7600 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -32.7322 Energy for replicate 3 = -32.5350 Energy for replicate 4 = -32.6865 Energy for replicate 5 = -32.5658 Energy for replicate 6 = -32.7886 Energy for replicate 7 = -32.7177 Energy for replicate 8 = -32.8536 Energy for replicate 9 = -32.9233 Energy for replicate 10 = -32.8160 Energy for replicate 11 = -32.5499 Energy for replicate 12 = -32.6885 Energy for replicate 13 = -32.3832 Energy for replicate 14 = -30.9450 Energy for replicate 15 = -25.8981 Energy for replicate 16 = -22.0702 Energy for replicate 17 = -28.8789 Energy for replicate 18 = -30.5937 Energy for replicate 19 = -31.2733 Energy for replicate 20 = -31.3753 Energy for replicate 21 = -31.6505 Energy for replicate 22 = -31.5146 Energy for replicate 23 = -31.6006 Energy for replicate 24 = -31.3971 Energy for replicate 25 = -31.5311 Energy for replicate 26 = -31.1808 Energy for replicate 27 = -31.1854 Energy for replicate 28 = -31.6542 Energy for replicate 29 = -31.3524 Energy for replicate 30 = -32.4029 Total Energy of replicates = -942.5098 NEB RMS = 5.081128 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 2250 TIME(PS) = 1.125 TEMP(K) = 18.73 PRESS = 0.0 Etot = -905.3977 EKtot = 36.8487 EPtot = -942.2464 BOND = 28.1358 ANGLE = 82.4594 DIHED = 222.1050 1-4 NB = 86.5354 1-4 EEL = 1317.6446 VDWAALS = -41.1154 EELEC = -2098.1120 EGB = -539.8992 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -32.4920 Energy for replicate 3 = -32.7447 Energy for replicate 4 = -32.7340 Energy for replicate 5 = -32.9639 Energy for replicate 6 = -32.7317 Energy for replicate 7 = -32.5921 Energy for replicate 8 = -32.9167 Energy for replicate 9 = -32.9287 Energy for replicate 10 = -32.6812 Energy for replicate 11 = -33.0283 Energy for replicate 12 = -32.6387 Energy for replicate 13 = -32.5731 Energy for replicate 14 = -30.7790 Energy for replicate 15 = -25.5951 Energy for replicate 16 = -22.1909 Energy for replicate 17 = -28.8380 Energy for replicate 18 = -30.6546 Energy for replicate 19 = -31.4505 Energy for replicate 20 = -31.3825 Energy for replicate 21 = -31.4233 Energy for replicate 22 = -31.2507 Energy for replicate 23 = -31.3894 Energy for replicate 24 = -31.3833 Energy for replicate 25 = -30.9925 Energy for replicate 26 = -31.4621 Energy for replicate 27 = -31.6220 Energy for replicate 28 = -31.1511 Energy for replicate 29 = -31.4882 Energy for replicate 30 = -32.4029 Total Energy of replicates = -942.2464 NEB RMS = 4.996451 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 2300 TIME(PS) = 1.150 TEMP(K) = 20.73 PRESS = 0.0 Etot = -898.5294 EKtot = 40.7739 EPtot = -939.3033 BOND = 30.1717 ANGLE = 85.3508 DIHED = 221.3013 1-4 NB = 86.0145 1-4 EEL = 1316.8915 VDWAALS = -41.0890 EELEC = -2096.6518 EGB = -541.2925 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -32.9025 Energy for replicate 3 = -32.7071 Energy for replicate 4 = -32.4883 Energy for replicate 5 = -32.8230 Energy for replicate 6 = -32.6695 Energy for replicate 7 = -32.4442 Energy for replicate 8 = -32.6229 Energy for replicate 9 = -32.4916 Energy for replicate 10 = -32.5503 Energy for replicate 11 = -32.7071 Energy for replicate 12 = -32.4059 Energy for replicate 13 = -32.1704 Energy for replicate 14 = -30.7736 Energy for replicate 15 = -25.5218 Energy for replicate 16 = -22.4587 Energy for replicate 17 = -28.5887 Energy for replicate 18 = -30.3807 Energy for replicate 19 = -31.0279 Energy for replicate 20 = -31.4717 Energy for replicate 21 = -31.4501 Energy for replicate 22 = -31.2784 Energy for replicate 23 = -31.3312 Energy for replicate 24 = -31.1986 Energy for replicate 25 = -31.5055 Energy for replicate 26 = -31.1969 Energy for replicate 27 = -31.2490 Energy for replicate 28 = -31.1803 Energy for replicate 29 = -31.5391 Energy for replicate 30 = -32.4029 Total Energy of replicates = -939.3033 NEB RMS = 5.383155 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 2350 TIME(PS) = 1.175 TEMP(K) = 19.83 PRESS = 0.0 Etot = -900.0938 EKtot = 39.0026 EPtot = -939.0963 BOND = 29.8143 ANGLE = 83.6989 DIHED = 220.6240 1-4 NB = 87.4374 1-4 EEL = 1318.4897 VDWAALS = -40.4093 EELEC = -2096.8420 EGB = -541.9093 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -32.8728 Energy for replicate 3 = -32.3681 Energy for replicate 4 = -32.6257 Energy for replicate 5 = -32.6616 Energy for replicate 6 = -32.5739 Energy for replicate 7 = -32.7493 Energy for replicate 8 = -32.6669 Energy for replicate 9 = -32.6854 Energy for replicate 10 = -32.6274 Energy for replicate 11 = -32.2981 Energy for replicate 12 = -32.7837 Energy for replicate 13 = -32.3414 Energy for replicate 14 = -30.7897 Energy for replicate 15 = -24.9566 Energy for replicate 16 = -22.5124 Energy for replicate 17 = -28.7963 Energy for replicate 18 = -30.6987 Energy for replicate 19 = -31.2540 Energy for replicate 20 = -31.3902 Energy for replicate 21 = -31.7035 Energy for replicate 22 = -31.5400 Energy for replicate 23 = -31.1217 Energy for replicate 24 = -31.3234 Energy for replicate 25 = -30.9216 Energy for replicate 26 = -31.0325 Energy for replicate 27 = -31.0654 Energy for replicate 28 = -31.1343 Energy for replicate 29 = -31.4337 Energy for replicate 30 = -32.4029 Total Energy of replicates = -939.0963 NEB RMS = 5.273523 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 2400 TIME(PS) = 1.200 TEMP(K) = 21.96 PRESS = 0.0 Etot = -896.8303 EKtot = 43.2025 EPtot = -940.0327 BOND = 29.1994 ANGLE = 86.0237 DIHED = 220.4088 1-4 NB = 87.4109 1-4 EEL = 1315.0474 VDWAALS = -41.0876 EELEC = -2096.3220 EGB = -540.7132 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -32.5275 Energy for replicate 3 = -32.8120 Energy for replicate 4 = -32.0944 Energy for replicate 5 = -32.9061 Energy for replicate 6 = -32.5231 Energy for replicate 7 = -32.7161 Energy for replicate 8 = -32.4539 Energy for replicate 9 = -32.6340 Energy for replicate 10 = -32.8377 Energy for replicate 11 = -32.8088 Energy for replicate 12 = -32.3139 Energy for replicate 13 = -32.0230 Energy for replicate 14 = -30.8036 Energy for replicate 15 = -25.4694 Energy for replicate 16 = -22.4907 Energy for replicate 17 = -28.9878 Energy for replicate 18 = -30.7355 Energy for replicate 19 = -31.4350 Energy for replicate 20 = -31.4641 Energy for replicate 21 = -31.5097 Energy for replicate 22 = -31.6131 Energy for replicate 23 = -31.2670 Energy for replicate 24 = -31.1839 Energy for replicate 25 = -31.1524 Energy for replicate 26 = -31.0369 Energy for replicate 27 = -31.1198 Energy for replicate 28 = -31.4013 Energy for replicate 29 = -31.5439 Energy for replicate 30 = -32.4029 Total Energy of replicates = -940.0327 NEB RMS = 5.364364 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 2450 TIME(PS) = 1.225 TEMP(K) = 21.36 PRESS = 0.0 Etot = -896.0484 EKtot = 42.0173 EPtot = -938.0657 BOND = 32.4651 ANGLE = 84.7149 DIHED = 220.9049 1-4 NB = 87.3118 1-4 EEL = 1314.2495 VDWAALS = -40.8814 EELEC = -2096.1094 EGB = -540.7210 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -32.7564 Energy for replicate 3 = -32.7365 Energy for replicate 4 = -32.6549 Energy for replicate 5 = -32.6005 Energy for replicate 6 = -32.7985 Energy for replicate 7 = -32.5147 Energy for replicate 8 = -32.1560 Energy for replicate 9 = -32.4194 Energy for replicate 10 = -32.7809 Energy for replicate 11 = -32.6649 Energy for replicate 12 = -32.1363 Energy for replicate 13 = -32.2277 Energy for replicate 14 = -31.0138 Energy for replicate 15 = -25.4015 Energy for replicate 16 = -22.7026 Energy for replicate 17 = -29.2215 Energy for replicate 18 = -30.8818 Energy for replicate 19 = -31.1034 Energy for replicate 20 = -31.2815 Energy for replicate 21 = -31.3110 Energy for replicate 22 = -31.0342 Energy for replicate 23 = -31.3930 Energy for replicate 24 = -30.9880 Energy for replicate 25 = -30.7907 Energy for replicate 26 = -30.9098 Energy for replicate 27 = -31.1124 Energy for replicate 28 = -31.2680 Energy for replicate 29 = -31.0375 Energy for replicate 30 = -32.4029 Total Energy of replicates = -938.0657 NEB RMS = 5.595609 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 2500 TIME(PS) = 1.250 TEMP(K) = 21.70 PRESS = 0.0 Etot = -896.2976 EKtot = 42.6898 EPtot = -938.9873 BOND = 32.5166 ANGLE = 82.1246 DIHED = 222.0059 1-4 NB = 86.8247 1-4 EEL = 1315.1401 VDWAALS = -41.0311 EELEC = -2096.1924 EGB = -540.3757 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -32.7451 Energy for replicate 3 = -32.6571 Energy for replicate 4 = -32.7051 Energy for replicate 5 = -32.9364 Energy for replicate 6 = -32.6216 Energy for replicate 7 = -32.5110 Energy for replicate 8 = -32.2675 Energy for replicate 9 = -32.6520 Energy for replicate 10 = -32.7010 Energy for replicate 11 = -32.3149 Energy for replicate 12 = -32.5959 Energy for replicate 13 = -31.9962 Energy for replicate 14 = -30.7021 Energy for replicate 15 = -25.6494 Energy for replicate 16 = -22.6382 Energy for replicate 17 = -28.6373 Energy for replicate 18 = -30.7462 Energy for replicate 19 = -31.3286 Energy for replicate 20 = -31.2180 Energy for replicate 21 = -31.0964 Energy for replicate 22 = -31.5036 Energy for replicate 23 = -31.1165 Energy for replicate 24 = -31.1419 Energy for replicate 25 = -31.2763 Energy for replicate 26 = -30.9889 Energy for replicate 27 = -31.2933 Energy for replicate 28 = -31.3976 Energy for replicate 29 = -31.3812 Energy for replicate 30 = -32.4029 Total Energy of replicates = -938.9873 NEB RMS = 5.467816 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 2550 TIME(PS) = 1.275 TEMP(K) = 21.91 PRESS = 0.0 Etot = -893.5536 EKtot = 43.1037 EPtot = -936.6573 BOND = 33.2448 ANGLE = 84.5661 DIHED = 223.0731 1-4 NB = 86.0218 1-4 EEL = 1312.8986 VDWAALS = -40.6667 EELEC = -2096.0509 EGB = -539.7441 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -32.5471 Energy for replicate 3 = -32.5413 Energy for replicate 4 = -32.5389 Energy for replicate 5 = -32.7960 Energy for replicate 6 = -32.1786 Energy for replicate 7 = -32.7327 Energy for replicate 8 = -32.5089 Energy for replicate 9 = -32.3931 Energy for replicate 10 = -32.6218 Energy for replicate 11 = -32.7884 Energy for replicate 12 = -32.2663 Energy for replicate 13 = -31.7817 Energy for replicate 14 = -30.4179 Energy for replicate 15 = -25.1004 Energy for replicate 16 = -22.6100 Energy for replicate 17 = -28.4541 Energy for replicate 18 = -30.8422 Energy for replicate 19 = -31.2401 Energy for replicate 20 = -31.2572 Energy for replicate 21 = -31.2734 Energy for replicate 22 = -30.9838 Energy for replicate 23 = -31.1536 Energy for replicate 24 = -31.2344 Energy for replicate 25 = -31.0269 Energy for replicate 26 = -31.1180 Energy for replicate 27 = -31.2981 Energy for replicate 28 = -31.2647 Energy for replicate 29 = -31.5192 Energy for replicate 30 = -32.4029 Total Energy of replicates = -936.6573 NEB RMS = 5.625124 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 2600 TIME(PS) = 1.300 TEMP(K) = 22.03 PRESS = 0.0 Etot = -892.6175 EKtot = 43.3383 EPtot = -935.9559 BOND = 32.2391 ANGLE = 86.9800 DIHED = 222.2546 1-4 NB = 86.2477 1-4 EEL = 1314.9488 VDWAALS = -40.6781 EELEC = -2097.9171 EGB = -540.0309 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -32.6543 Energy for replicate 3 = -32.4003 Energy for replicate 4 = -32.3086 Energy for replicate 5 = -32.8710 Energy for replicate 6 = -32.4620 Energy for replicate 7 = -32.5314 Energy for replicate 8 = -31.9599 Energy for replicate 9 = -32.8073 Energy for replicate 10 = -32.1726 Energy for replicate 11 = -32.6673 Energy for replicate 12 = -32.2008 Energy for replicate 13 = -31.9285 Energy for replicate 14 = -30.7135 Energy for replicate 15 = -25.2841 Energy for replicate 16 = -22.3986 Energy for replicate 17 = -28.6124 Energy for replicate 18 = -30.3096 Energy for replicate 19 = -31.4071 Energy for replicate 20 = -30.9490 Energy for replicate 21 = -31.0074 Energy for replicate 22 = -31.0822 Energy for replicate 23 = -31.2823 Energy for replicate 24 = -31.2823 Energy for replicate 25 = -31.3129 Energy for replicate 26 = -31.1945 Energy for replicate 27 = -31.3174 Energy for replicate 28 = -31.0003 Energy for replicate 29 = -31.6700 Energy for replicate 30 = -32.4029 Total Energy of replicates = -935.9559 NEB RMS = 5.678110 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 2650 TIME(PS) = 1.325 TEMP(K) = 24.16 PRESS = 0.0 Etot = -887.1733 EKtot = 47.5293 EPtot = -934.7025 BOND = 34.4783 ANGLE = 83.8882 DIHED = 222.3532 1-4 NB = 86.5085 1-4 EEL = 1315.3828 VDWAALS = -39.9889 EELEC = -2097.8836 EGB = -539.4410 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -32.1471 Energy for replicate 3 = -32.2602 Energy for replicate 4 = -32.4553 Energy for replicate 5 = -32.6438 Energy for replicate 6 = -32.5109 Energy for replicate 7 = -32.4185 Energy for replicate 8 = -32.4475 Energy for replicate 9 = -32.7322 Energy for replicate 10 = -32.5843 Energy for replicate 11 = -32.2187 Energy for replicate 12 = -32.6009 Energy for replicate 13 = -31.9843 Energy for replicate 14 = -30.2695 Energy for replicate 15 = -24.9734 Energy for replicate 16 = -22.3874 Energy for replicate 17 = -28.5428 Energy for replicate 18 = -30.3873 Energy for replicate 19 = -31.0439 Energy for replicate 20 = -30.6422 Energy for replicate 21 = -31.2450 Energy for replicate 22 = -31.2762 Energy for replicate 23 = -31.2442 Energy for replicate 24 = -31.6449 Energy for replicate 25 = -31.1083 Energy for replicate 26 = -30.9739 Energy for replicate 27 = -31.2650 Energy for replicate 28 = -30.8881 Energy for replicate 29 = -31.6388 Energy for replicate 30 = -32.4029 Total Energy of replicates = -934.7025 NEB RMS = 5.767225 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 2700 TIME(PS) = 1.350 TEMP(K) = 23.99 PRESS = 0.0 Etot = -887.4595 EKtot = 47.2029 EPtot = -934.6624 BOND = 31.8624 ANGLE = 87.4033 DIHED = 221.6410 1-4 NB = 87.7315 1-4 EEL = 1314.3668 VDWAALS = -40.2239 EELEC = -2097.6912 EGB = -539.7524 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -32.4776 Energy for replicate 3 = -32.2424 Energy for replicate 4 = -32.5872 Energy for replicate 5 = -32.5851 Energy for replicate 6 = -32.3527 Energy for replicate 7 = -32.3448 Energy for replicate 8 = -32.4912 Energy for replicate 9 = -32.6588 Energy for replicate 10 = -32.6323 Energy for replicate 11 = -32.6805 Energy for replicate 12 = -32.0494 Energy for replicate 13 = -31.9902 Energy for replicate 14 = -30.0448 Energy for replicate 15 = -25.3521 Energy for replicate 16 = -22.6484 Energy for replicate 17 = -28.3384 Energy for replicate 18 = -30.5918 Energy for replicate 19 = -30.9583 Energy for replicate 20 = -31.2565 Energy for replicate 21 = -31.2043 Energy for replicate 22 = -31.2504 Energy for replicate 23 = -30.7765 Energy for replicate 24 = -31.3295 Energy for replicate 25 = -31.2664 Energy for replicate 26 = -30.6019 Energy for replicate 27 = -30.9770 Energy for replicate 28 = -31.5335 Energy for replicate 29 = -31.2721 Energy for replicate 30 = -32.4029 Total Energy of replicates = -934.6624 NEB RMS = 5.600380 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 2750 TIME(PS) = 1.375 TEMP(K) = 23.74 PRESS = 0.0 Etot = -888.5829 EKtot = 46.6959 EPtot = -935.2788 BOND = 31.7065 ANGLE = 86.2885 DIHED = 220.7126 1-4 NB = 87.8724 1-4 EEL = 1315.4570 VDWAALS = -40.0011 EELEC = -2098.1782 EGB = -539.1364 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -32.5996 Energy for replicate 3 = -32.2595 Energy for replicate 4 = -32.4373 Energy for replicate 5 = -32.9861 Energy for replicate 6 = -32.2642 Energy for replicate 7 = -32.7761 Energy for replicate 8 = -32.4826 Energy for replicate 9 = -32.5091 Energy for replicate 10 = -32.7129 Energy for replicate 11 = -32.5688 Energy for replicate 12 = -32.6114 Energy for replicate 13 = -31.6667 Energy for replicate 14 = -30.3470 Energy for replicate 15 = -25.4648 Energy for replicate 16 = -23.0723 Energy for replicate 17 = -28.3643 Energy for replicate 18 = -29.8634 Energy for replicate 19 = -31.1725 Energy for replicate 20 = -30.3941 Energy for replicate 21 = -31.3027 Energy for replicate 22 = -31.2021 Energy for replicate 23 = -31.2906 Energy for replicate 24 = -31.5685 Energy for replicate 25 = -31.1399 Energy for replicate 26 = -30.8329 Energy for replicate 27 = -30.8264 Energy for replicate 28 = -31.0806 Energy for replicate 29 = -31.3141 Energy for replicate 30 = -32.4029 Total Energy of replicates = -935.2788 NEB RMS = 5.580224 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 2800 TIME(PS) = 1.400 TEMP(K) = 23.90 PRESS = 0.0 Etot = -885.5643 EKtot = 47.0148 EPtot = -932.5791 BOND = 33.8092 ANGLE = 85.0972 DIHED = 221.7044 1-4 NB = 87.2733 1-4 EEL = 1317.8286 VDWAALS = -39.4078 EELEC = -2099.5358 EGB = -539.3482 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -32.7018 Energy for replicate 3 = -32.4696 Energy for replicate 4 = -32.2589 Energy for replicate 5 = -32.7840 Energy for replicate 6 = -32.4855 Energy for replicate 7 = -32.3700 Energy for replicate 8 = -32.7634 Energy for replicate 9 = -32.5104 Energy for replicate 10 = -32.3048 Energy for replicate 11 = -32.6225 Energy for replicate 12 = -32.2420 Energy for replicate 13 = -31.7138 Energy for replicate 14 = -30.4217 Energy for replicate 15 = -25.0947 Energy for replicate 16 = -22.4276 Energy for replicate 17 = -28.3590 Energy for replicate 18 = -30.3334 Energy for replicate 19 = -31.1344 Energy for replicate 20 = -30.5922 Energy for replicate 21 = -31.3437 Energy for replicate 22 = -31.3564 Energy for replicate 23 = -31.1044 Energy for replicate 24 = -30.6699 Energy for replicate 25 = -30.9168 Energy for replicate 26 = -30.9107 Energy for replicate 27 = -30.7342 Energy for replicate 28 = -30.7556 Energy for replicate 29 = -31.0294 Energy for replicate 30 = -32.4029 Total Energy of replicates = -932.5791 NEB RMS = 5.981894 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 2850 TIME(PS) = 1.425 TEMP(K) = 24.42 PRESS = 0.0 Etot = -886.3075 EKtot = 48.0410 EPtot = -934.3485 BOND = 30.0734 ANGLE = 86.2221 DIHED = 221.7910 1-4 NB = 87.6045 1-4 EEL = 1319.0798 VDWAALS = -39.3019 EELEC = -2100.8527 EGB = -538.9647 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -32.1720 Energy for replicate 3 = -32.5876 Energy for replicate 4 = -32.6404 Energy for replicate 5 = -32.7937 Energy for replicate 6 = -32.8464 Energy for replicate 7 = -32.2409 Energy for replicate 8 = -32.7778 Energy for replicate 9 = -32.2448 Energy for replicate 10 = -32.6107 Energy for replicate 11 = -32.2369 Energy for replicate 12 = -31.9884 Energy for replicate 13 = -31.6776 Energy for replicate 14 = -30.5649 Energy for replicate 15 = -25.4253 Energy for replicate 16 = -22.4917 Energy for replicate 17 = -28.0793 Energy for replicate 18 = -30.3732 Energy for replicate 19 = -31.2221 Energy for replicate 20 = -30.8648 Energy for replicate 21 = -31.2697 Energy for replicate 22 = -31.1677 Energy for replicate 23 = -31.5507 Energy for replicate 24 = -31.4592 Energy for replicate 25 = -30.8324 Energy for replicate 26 = -30.8198 Energy for replicate 27 = -30.7951 Energy for replicate 28 = -31.1757 Energy for replicate 29 = -31.2717 Energy for replicate 30 = -32.4029 Total Energy of replicates = -934.3485 NEB RMS = 5.782233 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 2900 TIME(PS) = 1.450 TEMP(K) = 23.29 PRESS = 0.0 Etot = -885.8072 EKtot = 45.8161 EPtot = -931.6232 BOND = 29.9956 ANGLE = 90.9639 DIHED = 221.5387 1-4 NB = 87.2801 1-4 EEL = 1317.2774 VDWAALS = -39.9452 EELEC = -2099.1682 EGB = -539.5655 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -32.6226 Energy for replicate 3 = -32.4480 Energy for replicate 4 = -32.3360 Energy for replicate 5 = -32.7926 Energy for replicate 6 = -32.2224 Energy for replicate 7 = -32.2014 Energy for replicate 8 = -32.7997 Energy for replicate 9 = -32.2399 Energy for replicate 10 = -32.4700 Energy for replicate 11 = -32.3712 Energy for replicate 12 = -32.4882 Energy for replicate 13 = -31.9323 Energy for replicate 14 = -30.1859 Energy for replicate 15 = -25.6554 Energy for replicate 16 = -22.4322 Energy for replicate 17 = -27.7193 Energy for replicate 18 = -29.6842 Energy for replicate 19 = -30.8605 Energy for replicate 20 = -30.7264 Energy for replicate 21 = -30.9563 Energy for replicate 22 = -31.1830 Energy for replicate 23 = -30.8061 Energy for replicate 24 = -31.1851 Energy for replicate 25 = -31.0830 Energy for replicate 26 = -30.6203 Energy for replicate 27 = -31.1080 Energy for replicate 28 = -30.8366 Energy for replicate 29 = -31.4884 Energy for replicate 30 = -32.4029 Total Energy of replicates = -931.6232 NEB RMS = 5.769166 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 2950 TIME(PS) = 1.475 TEMP(K) = 26.37 PRESS = 0.0 Etot = -880.9408 EKtot = 51.8809 EPtot = -932.8217 BOND = 31.7930 ANGLE = 89.0410 DIHED = 220.8420 1-4 NB = 87.0137 1-4 EEL = 1316.1147 VDWAALS = -40.6777 EELEC = -2097.7433 EGB = -539.2051 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -32.5856 Energy for replicate 3 = -32.1324 Energy for replicate 4 = -32.5006 Energy for replicate 5 = -32.7520 Energy for replicate 6 = -32.2722 Energy for replicate 7 = -32.6679 Energy for replicate 8 = -32.7113 Energy for replicate 9 = -32.3223 Energy for replicate 10 = -32.5367 Energy for replicate 11 = -32.3228 Energy for replicate 12 = -32.5238 Energy for replicate 13 = -32.0797 Energy for replicate 14 = -30.7373 Energy for replicate 15 = -24.2299 Energy for replicate 16 = -22.6028 Energy for replicate 17 = -28.3616 Energy for replicate 18 = -30.2492 Energy for replicate 19 = -30.3513 Energy for replicate 20 = -31.1693 Energy for replicate 21 = -31.0725 Energy for replicate 22 = -31.3180 Energy for replicate 23 = -30.8769 Energy for replicate 24 = -30.9685 Energy for replicate 25 = -31.2793 Energy for replicate 26 = -31.1744 Energy for replicate 27 = -30.9576 Energy for replicate 28 = -30.9199 Energy for replicate 29 = -30.9776 Energy for replicate 30 = -32.4029 Total Energy of replicates = -932.8217 NEB RMS = 5.800466 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 3000 TIME(PS) = 1.500 TEMP(K) = 24.65 PRESS = 0.0 Etot = -881.5070 EKtot = 48.4851 EPtot = -929.9921 BOND = 33.5943 ANGLE = 94.1381 DIHED = 220.8883 1-4 NB = 86.0508 1-4 EEL = 1314.5715 VDWAALS = -40.8308 EELEC = -2097.3805 EGB = -541.0238 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -32.2540 Energy for replicate 3 = -32.2266 Energy for replicate 4 = -32.1026 Energy for replicate 5 = -32.5452 Energy for replicate 6 = -32.5049 Energy for replicate 7 = -32.3599 Energy for replicate 8 = -32.6737 Energy for replicate 9 = -32.2876 Energy for replicate 10 = -32.1877 Energy for replicate 11 = -32.7137 Energy for replicate 12 = -32.0557 Energy for replicate 13 = -31.9827 Energy for replicate 14 = -31.2158 Energy for replicate 15 = -25.6092 Energy for replicate 16 = -21.8882 Energy for replicate 17 = -27.1494 Energy for replicate 18 = -30.0481 Energy for replicate 19 = -29.9799 Energy for replicate 20 = -31.0597 Energy for replicate 21 = -31.2019 Energy for replicate 22 = -30.9795 Energy for replicate 23 = -30.8022 Energy for replicate 24 = -31.2427 Energy for replicate 25 = -31.0677 Energy for replicate 26 = -31.1458 Energy for replicate 27 = -31.0569 Energy for replicate 28 = -30.8462 Energy for replicate 29 = -30.6366 Energy for replicate 30 = -32.4029 Total Energy of replicates = -929.9921 NEB RMS = 6.128836 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 3050 TIME(PS) = 1.525 TEMP(K) = 25.24 PRESS = 0.0 Etot = -878.7985 EKtot = 49.6579 EPtot = -928.4564 BOND = 35.6979 ANGLE = 93.1879 DIHED = 221.5306 1-4 NB = 85.8787 1-4 EEL = 1312.4366 VDWAALS = -40.5864 EELEC = -2096.6657 EGB = -539.9359 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -32.4844 Energy for replicate 3 = -32.3314 Energy for replicate 4 = -32.3398 Energy for replicate 5 = -32.3346 Energy for replicate 6 = -32.2843 Energy for replicate 7 = -32.3025 Energy for replicate 8 = -32.0809 Energy for replicate 9 = -32.0653 Energy for replicate 10 = -32.3357 Energy for replicate 11 = -32.5789 Energy for replicate 12 = -32.0019 Energy for replicate 13 = -31.6746 Energy for replicate 14 = -30.7846 Energy for replicate 15 = -25.0750 Energy for replicate 16 = -22.3832 Energy for replicate 17 = -27.5657 Energy for replicate 18 = -30.2198 Energy for replicate 19 = -29.9757 Energy for replicate 20 = -31.2131 Energy for replicate 21 = -31.1503 Energy for replicate 22 = -30.7251 Energy for replicate 23 = -30.9713 Energy for replicate 24 = -31.1358 Energy for replicate 25 = -30.9862 Energy for replicate 26 = -30.3989 Energy for replicate 27 = -30.6543 Energy for replicate 28 = -30.9654 Energy for replicate 29 = -31.2694 Energy for replicate 30 = -32.4029 Total Energy of replicates = -928.4564 NEB RMS = 6.127442 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 3100 TIME(PS) = 1.550 TEMP(K) = 26.14 PRESS = 0.0 Etot = -875.7087 EKtot = 51.4242 EPtot = -927.1329 BOND = 38.3545 ANGLE = 91.3706 DIHED = 221.5319 1-4 NB = 85.2934 1-4 EEL = 1311.9275 VDWAALS = -40.4117 EELEC = -2096.6818 EGB = -538.5172 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -32.3223 Energy for replicate 3 = -31.5033 Energy for replicate 4 = -32.3147 Energy for replicate 5 = -32.4412 Energy for replicate 6 = -32.1952 Energy for replicate 7 = -32.0881 Energy for replicate 8 = -32.3775 Energy for replicate 9 = -32.4725 Energy for replicate 10 = -32.2396 Energy for replicate 11 = -31.7961 Energy for replicate 12 = -31.7053 Energy for replicate 13 = -31.8954 Energy for replicate 14 = -30.3644 Energy for replicate 15 = -25.3406 Energy for replicate 16 = -21.9498 Energy for replicate 17 = -27.7113 Energy for replicate 18 = -30.1291 Energy for replicate 19 = -30.6446 Energy for replicate 20 = -31.4085 Energy for replicate 21 = -30.9971 Energy for replicate 22 = -30.9322 Energy for replicate 23 = -31.3095 Energy for replicate 24 = -30.6253 Energy for replicate 25 = -31.0033 Energy for replicate 26 = -30.6972 Energy for replicate 27 = -30.9483 Energy for replicate 28 = -30.8544 Energy for replicate 29 = -30.6976 Energy for replicate 30 = -32.4029 Total Energy of replicates = -927.1329 NEB RMS = 6.296464 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 3150 TIME(PS) = 1.575 TEMP(K) = 26.56 PRESS = 0.0 Etot = -876.9990 EKtot = 52.2577 EPtot = -929.2568 BOND = 36.0698 ANGLE = 91.1998 DIHED = 221.7251 1-4 NB = 84.8620 1-4 EEL = 1311.4884 VDWAALS = -40.0769 EELEC = -2095.0382 EGB = -539.4868 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -32.2294 Energy for replicate 3 = -32.3502 Energy for replicate 4 = -32.2382 Energy for replicate 5 = -31.9517 Energy