------------------------------------------------------- Amber 9 SANDER 2006 ------------------------------------------------------- | Run on 04/20/2006 at 14:35:19 [-O]verwriting output File Assignments: | MDIN: md-ala-neb_cool1.in | MDOUT: md-ala-neb_cool1.out |INPCRD: md-ala-neb_anneal.rst | PARM: neb.prmtop |RESTRT: md-ala-neb_cool1.rst | REFC: refc | MDVEL: mdvel | MDEN: mden | MDCRD: md-ala-neb_cool1.mdcrd |MDINFO: mdinfo |INPDIP: inpdip |RSTDIP: rstdip Here is the input file: 120ps NEB ALA-ALA cool stage 1 &cntrl imin = 0, irest = 1, ntx=5, ntc=1, ntf=1, ntpr=500, ntwx=10000, ntb = 0, cut = 999.0, rgbmax=999.0, igb = 1, saltcon=0.2, nstlim = 120000, nscm= 0, dt = 0.001, ntt = 3, gamma_ln=1000.0, temp0=300, ineb = 1,skmin = 50,skmax = 50, nmropt=1 / &wt type='TEMP0', istep1=0,istep2=10000, value1=300.0, value2=250.0 / &wt type='TEMP0', istep1=10001,istep2=20000, value1=250.0, value2=250.0 / &wt type='TEMP0', istep1=20001,istep2=30000, value1=250.0, value2=200.0 / &wt type='TEMP0', istep1=30001,istep2=40000, value1=200.0, value2=200.0 / &wt type='TEMP0', istep1=40001,istep2=50000, value1=200.0, value2=150.0 / &wt type='TEMP0', istep1=50001,istep2=60000, value1=150.0, value2=150.0 / &wt type='TEMP0', istep1=60001,istep2=70000, value1=150.0, value2=100.0 / &wt type='TEMP0', istep1=70001,istep2=80000, value1=100.0, value2=100.0 / &wt type='TEMP0', istep1=80001,istep2=90000, value1=100.0, value2=50.0 / &wt type='TEMP0', istep1=90001,istep2=100000, value1=50.0, value2=50.0 / &wt type='TEMP0', istep1=100001,istep2=110000, value1=50.0, value2=0.0 / &wt type='TEMP0', istep1=110001,istep2=120000, value1=0.0, value2=0.0 / &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 72701 | Hollerith 3965 | Integer 48790 | Max Pairs 1 | nblistReal 0 | nblist Int 0 | Total 774 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 = 5, irest = 1, ntrx = 1 Nature and format of output: ntxo = 1, ntpr = 500, ntrx = 1, ntwr = 500 iwrap = 0, ntwx = 10000, 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 = 120000, nscm = 999999999, nrespa = 1 t = 0.00000, dt = 0.00100, 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 = 420.000 ps Begin reading energy term weight changes/NMR restraints WEIGHT CHANGES: TEMP0 0 10000 300.000000 250.000000 0 0 TEMP0 10001 20000 250.000000 250.000000 0 0 TEMP0 20001 30000 250.000000 200.000000 0 0 TEMP0 30001 40000 200.000000 200.000000 0 0 TEMP0 40001 50000 200.000000 150.000000 0 0 TEMP0 50001 60000 150.000000 150.000000 0 0 TEMP0 60001 70000 150.000000 100.000000 0 0 TEMP0 70001 80000 100.000000 100.000000 0 0 TEMP0 80001 90000 100.000000 50.000000 0 0 TEMP0 90001 100000 50.000000 50.000000 0 0 TEMP0 100001 110000 50.000000 0.000000 0 0 TEMP0 110001 120000 0.000000 0.000000 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 = 500 TIME(PS) = 420.500 TEMP(K) = 296.59 PRESS = 0.0 Etot = 141.1853 EKtot = 583.4953 EPtot = -442.3100 BOND = 191.1919 ANGLE = 292.3518 DIHED = 348.0172 1-4 NB = 78.1314 1-4 EEL = 1301.2260 VDWAALS = -20.6567 EELEC = -2109.9887 EGB = -522.5828 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -17.6579 Energy for replicate 3 = -13.0636 Energy for replicate 4 = -15.6234 Energy for replicate 5 = -12.2936 Energy for replicate 6 = -9.6569 Energy for replicate 7 = -15.2642 Energy for replicate 8 = -14.8722 Energy for replicate 9 = -11.1485 Energy for replicate 10 = -13.2612 Energy for replicate 11 = -8.9830 Energy for replicate 12 = -10.7728 Energy for replicate 13 = -13.8334 Energy for replicate 14 = -10.1624 Energy for replicate 15 = -8.3127 Energy for replicate 16 = -12.6861 Energy for replicate 17 = -12.1934 Energy for replicate 18 = -10.9779 Energy for replicate 19 = -15.2643 Energy for replicate 20 = -14.2772 Energy for replicate 21 = -13.9187 Energy for replicate 22 = -15.6515 Energy for replicate 23 = -9.7953 Energy for replicate 24 = -18.3851 Energy for replicate 25 = -15.8660 Energy for replicate 26 = -16.4633 Energy for replicate 27 = -19.1831 Energy for replicate 28 = -11.4233 Energy for replicate 29 = -15.1509 Energy for replicate 30 = -32.4029 Total Energy of replicates = -442.3100 NEB RMS = 20.602168 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 1000 TIME(PS) = 421.000 TEMP(K) = 295.70 PRESS = 0.0 Etot = 129.8751 EKtot = 581.7290 EPtot = -451.8539 BOND = 192.8475 ANGLE = 294.4350 DIHED = 342.2022 1-4 NB = 76.3648 1-4 EEL = 1290.2616 VDWAALS = -25.0875 EELEC = -2101.9169 EGB = -520.9608 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -14.0255 Energy for replicate 3 = -14.9285 Energy for replicate 4 = -11.5970 Energy for replicate 5 = -18.1154 Energy for replicate 6 = -16.9840 Energy for replicate 7 = -15.0960 Energy for replicate 8 = -15.1917 Energy for replicate 9 = -15.1767 Energy for replicate 10 = -16.5915 Energy for replicate 11 = -7.4989 Energy for replicate 12 = -11.3131 Energy for replicate 13 = -9.3100 Energy for replicate 14 = -8.2129 Energy for replicate 15 = -2.6734 Energy for replicate 16 = -10.3858 Energy for replicate 17 = -13.3663 Energy for replicate 18 = -11.4402 Energy for replicate 19 = -11.7397 Energy for replicate 20 = -14.6775 Energy for replicate 21 = -13.8452 Energy for replicate 22 = -14.4774 Energy for replicate 23 = -13.4339 Energy for replicate 24 = -20.3264 Energy for replicate 25 = -19.0197 Energy for replicate 26 = -18.0671 Energy for replicate 27 = -15.6999 Energy for replicate 28 = -15.8822 Energy for replicate 29 = -16.6098 Energy for replicate 30 = -32.4029 Total Energy of replicates = -451.8539 NEB RMS = 21.024926 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 1500 TIME(PS) = 421.500 TEMP(K) = 290.74 PRESS = 0.0 Etot = 112.7180 EKtot = 571.9697 EPtot = -459.2517 BOND = 193.0595 ANGLE = 288.0821 DIHED = 351.6168 1-4 NB = 78.3393 1-4 EEL = 1292.3530 VDWAALS = -29.4951 EELEC = -2117.9583 EGB = -515.2489 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -9.5448 Energy for replicate 3 = -12.8352 Energy for replicate 4 = -13.6578 Energy for replicate 5 = -3.6153 Energy for replicate 6 = -14.3972 Energy for replicate 7 = -17.2882 Energy for replicate 8 = -16.0953 Energy for replicate 9 = -15.0381 Energy for replicate 10 = -13.5601 Energy for replicate 11 = -15.4321 Energy for replicate 12 = -8.3263 Energy for replicate 13 = -10.1841 Energy for replicate 14 = -15.5503 Energy for replicate 15 = -13.4700 Energy for replicate 16 = -11.0177 Energy for replicate 17 = -10.6441 Energy for replicate 18 = -11.5635 Energy for replicate 19 = -17.1274 Energy for replicate 20 = -17.4978 Energy for replicate 21 = -13.9410 Energy for replicate 22 = -15.1319 Energy for replicate 23 = -14.7566 Energy for replicate 24 = -17.8921 Energy for replicate 25 = -16.3788 Energy for replicate 26 = -12.7402 Energy for replicate 27 = -19.8950 Energy for replicate 28 = -15.5931 Energy for replicate 29 = -19.9095 Energy for replicate 30 = -32.4029 Total Energy of replicates = -459.2517 NEB RMS = 20.450997 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 2000 TIME(PS) = 422.000 TEMP(K) = 289.07 PRESS = 0.0 Etot = 102.5865 EKtot = 568.6858 EPtot = -466.0994 BOND = 177.8152 ANGLE = 296.1925 DIHED = 344.4451 1-4 NB = 76.3968 1-4 EEL = 1295.8581 VDWAALS = -26.3854 EELEC = -2116.7788 EGB = -513.6427 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -17.7517 Energy for replicate 3 = -17.2112 Energy for replicate 4 = -10.6809 Energy for replicate 5 = -15.3269 Energy for replicate 6 = -17.3227 Energy for replicate 7 = -15.6823 Energy for replicate 8 = -12.7864 Energy for replicate 9 = -13.4800 Energy for replicate 10 = -10.3448 Energy for replicate 11 = -11.9151 Energy for replicate 12 = -11.0480 Energy for replicate 13 = -11.6352 Energy for replicate 14 = -10.6074 Energy for replicate 15 = -7.9700 Energy for replicate 16 = -11.1148 Energy for replicate 17 = -10.2061 Energy for replicate 18 = -15.6900 Energy for replicate 19 = -17.8358 Energy for replicate 20 = -15.9694 Energy for replicate 21 = -10.4953 Energy for replicate 22 = -14.2532 Energy for replicate 23 = -16.4271 Energy for replicate 24 = -19.5001 Energy for replicate 25 = -14.1956 Energy for replicate 26 = -17.0265 Energy for replicate 27 = -17.2852 Energy for replicate 28 = -16.6023 Energy for replicate 29 = -19.5670 Energy for replicate 30 = -32.4029 Total Energy of replicates = -466.0994 NEB RMS = 20.343618 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 2500 TIME(PS) = 422.500 TEMP(K) = 292.71 PRESS = 0.0 Etot = 93.6996 EKtot = 575.8551 EPtot = -482.1554 BOND = 189.9325 ANGLE = 271.3611 DIHED = 340.2997 1-4 NB = 76.8848 1-4 EEL = 1303.1637 VDWAALS = -30.6152 EELEC = -2112.5599 EGB = -520.6223 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -20.5138 Energy for replicate 3 = -17.5000 Energy for replicate 4 = -13.0858 Energy for replicate 5 = -19.9531 Energy for replicate 6 = -16.1669 Energy for replicate 7 = -14.0288 Energy for replicate 8 = -9.7478 Energy for replicate 9 = -16.9438 Energy for replicate 10 = -13.2446 Energy for replicate 11 = -8.1802 Energy for replicate 12 = -13.4300 Energy for replicate 13 = -14.4894 Energy for replicate 14 = -14.0074 Energy for replicate 15 = -13.2819 Energy for replicate 16 = -14.2105 Energy for replicate 17 = -12.0565 Energy for replicate 18 = -13.8815 Energy for replicate 19 = -14.8664 Energy for replicate 20 = -14.9903 Energy for replicate 21 = -11.4710 Energy for replicate 22 = -11.1740 Energy for replicate 23 = -17.0014 Energy for replicate 24 = -16.2137 Energy for replicate 25 = -17.7551 Energy for replicate 26 = -14.2613 Energy for replicate 27 = -16.2052 Energy for replicate 28 = -18.5750 Energy for replicate 29 = -18.7517 Energy for replicate 30 = -32.4029 Total Energy of replicates = -482.1554 NEB RMS = 20.244445 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 3000 TIME(PS) = 423.000 TEMP(K) = 277.45 PRESS = 0.0 Etot = 60.9836 EKtot = 545.8243 EPtot = -484.8407 BOND = 193.1978 ANGLE = 272.2214 DIHED = 340.2118 1-4 NB = 76.4319 1-4 EEL = 1295.5965 VDWAALS = -31.6577 EELEC = -2108.0803 EGB = -522.7620 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -17.9516 Energy for replicate 3 = -16.1436 Energy for replicate 4 = -17.6155 Energy for replicate 5 = -15.6197 Energy for replicate 6 = -17.7965 Energy for replicate 7 = -14.4447 Energy for replicate 8 = -17.6144 Energy for replicate 9 = -11.8173 Energy for replicate 10 = -13.6238 Energy for replicate 11 = -10.9483 Energy for replicate 12 = -8.7959 Energy for replicate 13 = -17.5246 Energy for replicate 14 = -13.5378 Energy for replicate 15 = -13.8077 Energy for replicate 16 = -10.0023 Energy for replicate 17 = -14.2007 Energy for replicate 18 = -13.3096 Energy for replicate 19 = -5.8474 Energy for replicate 20 = -17.8189 Energy for replicate 21 = -17.8027 Energy for replicate 22 = -14.8951 Energy for replicate 23 = -11.5565 Energy for replicate 24 = -17.6953 Energy for replicate 25 = -19.6353 Energy for replicate 26 = -16.8520 Energy for replicate 27 = -20.2852 Energy for replicate 28 = -18.5985 Energy for replicate 29 = -12.9316 Energy for replicate 30 = -32.4029 Total Energy of replicates = -484.8407 NEB RMS = 20.228038 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 3500 TIME(PS) = 423.500 TEMP(K) = 271.88 PRESS = 0.0 Etot = 63.1871 EKtot = 534.8730 EPtot = -471.6859 BOND = 192.3044 ANGLE = 277.2414 DIHED = 348.3084 1-4 NB = 74.4984 1-4 EEL = 1296.3708 VDWAALS = -32.7908 EELEC = -2106.3721 EGB = -521.2463 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -14.9846 Energy for replicate 3 = -17.5333 Energy for replicate 4 = -19.4544 Energy for replicate 5 = -19.3077 Energy for replicate 6 = -14.7726 Energy for replicate 7 = -8.6717 Energy for replicate 8 = -14.7044 Energy for replicate 9 = -14.1108 Energy for replicate 10 = -4.7417 Energy for replicate 11 = -14.2333 Energy for replicate 12 = -9.8992 Energy for replicate 13 = -14.0941 Energy for replicate 14 = -10.6892 Energy for replicate 15 = -9.2930 Energy for replicate 16 = -17.2890 Energy for replicate 17 = -14.8501 Energy for replicate 18 = -19.5559 Energy for replicate 19 = -14.2209 Energy for replicate 20 = -17.9876 Energy for replicate 21 = -11.6615 Energy for replicate 22 = -16.2742 Energy for replicate 23 = -15.1696 Energy for replicate 24 = -13.8374 Energy for replicate 25 = -12.8071 Energy for replicate 26 = -13.4646 Energy for replicate 27 = -17.4410 Energy for replicate 28 = -12.8812 Energy for replicate 29 = -21.5873 Energy for replicate 30 = -32.4029 Total Energy of replicates = -471.6859 NEB RMS = 20.823332 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 4000 TIME(PS) = 424.000 TEMP(K) = 278.57 PRESS = 0.0 Etot = 61.1630 EKtot = 548.0435 EPtot = -486.8805 BOND = 187.3429 ANGLE = 275.3121 DIHED = 336.1036 1-4 NB = 73.1298 1-4 EEL = 1297.8133 VDWAALS = -28.0491 EELEC = -2111.4476 EGB = -517.0855 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -21.1791 Energy for replicate 3 = -16.9677 Energy for replicate 4 = -16.8031 Energy for replicate 5 = -13.2484 Energy for replicate 6 = -14.0556 Energy for replicate 7 = -19.4794 Energy for replicate 8 = -14.9835 Energy for replicate 9 = -14.7886 Energy for replicate 10 = -10.6281 Energy for replicate 11 = -7.9353 Energy for replicate 12 = -9.8239 Energy for replicate 13 = -14.3173 Energy for replicate 14 = -12.8359 Energy for replicate 15 = -12.9490 Energy for replicate 16 = -10.5068 Energy for replicate 17 = -15.4122 Energy for replicate 18 = -15.3755 Energy for replicate 19 = -12.6742 Energy for replicate 20 = -17.0886 Energy for replicate 21 = -16.3468 Energy for replicate 22 = -14.7470 Energy for replicate 23 = -19.5800 Energy for replicate 24 = -15.3295 Energy for replicate 25 = -13.8440 Energy for replicate 26 = -19.6011 Energy for replicate 27 = -18.3748 Energy for replicate 28 = -19.0238 Energy for replicate 29 = -12.8132 Energy for replicate 30 = -32.4029 Total Energy of replicates = -486.8805 NEB RMS = 19.662909 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 4500 TIME(PS) = 424.500 TEMP(K) = 269.95 PRESS = 0.0 Etot = 54.3320 EKtot = 531.0685 EPtot = -476.7365 BOND = 188.4106 ANGLE = 290.2871 DIHED = 334.5700 1-4 NB = 76.1934 1-4 EEL = 1287.8499 VDWAALS = -33.8253 EELEC = -2104.6450 EGB = -515.5773 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -21.4457 Energy for replicate 3 = -13.4354 Energy for replicate 4 = -19.1686 Energy for replicate 5 = -13.6950 Energy for replicate 6 = -16.2295 Energy for replicate 7 = -14.5988 Energy for replicate 8 = -15.7449 Energy for replicate 9 = -13.8060 Energy for replicate 10 = -6.5420 Energy for replicate 11 = -8.8319 Energy for replicate 12 = -13.8670 Energy for replicate 13 = -12.5286 Energy for replicate 14 = -10.9598 Energy for replicate 15 = -12.1041 Energy for replicate 16 = -18.3104 Energy for replicate 17 = -13.9218 Energy for replicate 18 = -16.8492 Energy for replicate 19 = -17.6179 Energy for replicate 20 = -15.1378 Energy for replicate 21 = -13.1996 Energy for replicate 22 = -20.0655 Energy for replicate 23 = -13.5592 Energy for replicate 24 = -11.5004 Energy for replicate 25 = -12.3625 Energy for replicate 26 = -15.7041 Energy for replicate 27 = -17.5881 Energy for replicate 28 = -16.7372 Energy for replicate 29 = -15.0571 Energy for replicate 30 = -32.4029 Total Energy of replicates = -476.7365 NEB RMS = 19.986654 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 5000 TIME(PS) = 425.000 TEMP(K) = 285.51 PRESS = 0.0 Etot = 84.9704 EKtot = 561.6892 EPtot = -476.7189 BOND = 198.5007 ANGLE = 277.2505 DIHED = 336.1882 1-4 NB = 74.6031 1-4 EEL = 1292.1764 VDWAALS = -29.2657 EELEC = -2116.4593 EGB = -509.7127 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -19.8540 Energy for replicate 3 = -21.9685 Energy for replicate 4 = -17.7438 Energy for replicate 5 = -13.3668 Energy for replicate 6 = -12.1678 Energy for replicate 7 = -19.0635 Energy for replicate 8 = -12.9451 Energy for replicate 9 = -10.9967 Energy for replicate 10 = -10.1438 Energy for replicate 11 = -14.7467 Energy for replicate 12 = -10.9320 Energy for replicate 13 = -12.2790 Energy for replicate 14 = -5.9228 Energy for replicate 15 = -11.6730 Energy for replicate 16 = -16.1336 Energy for replicate 17 = -13.7260 Energy for replicate 18 = -13.7362 Energy for replicate 19 = -15.6074 Energy for replicate 20 = -15.5785 Energy for replicate 21 = -14.4452 Energy for replicate 22 = -16.4191 Energy for replicate 23 = -17.0722 Energy for replicate 24 = -17.4065 Energy for replicate 25 = -13.1254 Energy for replicate 26 = -20.7010 Energy for replicate 27 = -11.6569 Energy for replicate 28 = -12.8095 Energy for replicate 29 = -18.3297 Energy for replicate 30 = -32.4029 Total Energy of replicates = -476.7189 NEB RMS = 20.647080 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 5500 TIME(PS) = 425.500 TEMP(K) = 275.30 PRESS = 0.0 Etot = 39.7828 EKtot = 541.6013 EPtot = -501.8185 BOND = 182.9405 ANGLE = 269.3249 DIHED = 331.2214 1-4 NB = 76.4406 1-4 EEL = 1291.1204 VDWAALS = -29.9616 EELEC = -2106.8094 EGB = -516.0953 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -19.2290 Energy for replicate 3 = -15.4018 Energy for replicate 4 = -21.9007 Energy for replicate 5 = -17.6821 Energy for replicate 6 = -11.2629 Energy for replicate 7 = -19.3890 Energy for replicate 8 = -15.7385 Energy for replicate 9 = -7.3360 Energy for replicate 10 = -17.6844 Energy for replicate 11 = -9.9352 Energy for replicate 12 = -13.2172 Energy for replicate 13 = -5.7435 Energy for replicate 14 = -12.5217 Energy for replicate 15 = -19.7375 Energy for replicate 16 = -14.9253 Energy for replicate 17 = -17.7864 Energy for replicate 18 = -14.4130 Energy for replicate 19 = -13.4467 Energy for replicate 20 = -20.0627 Energy for replicate 21 = -19.3967 Energy for replicate 22 = -19.5833 Energy for replicate 23 = -18.1962 Energy for replicate 24 = -10.8008 Energy for replicate 25 = -13.7457 Energy for replicate 26 = -17.8062 Energy for replicate 27 = -13.6925 Energy for replicate 28 = -16.1788 Energy for replicate 29 = -18.8366 Energy for replicate 30 = -32.4029 Total Energy of replicates = -501.8185 NEB RMS = 19.419032 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 6000 TIME(PS) = 426.000 TEMP(K) = 278.52 PRESS = 0.0 Etot = 65.8930 EKtot = 547.9395 EPtot = -482.0466 BOND = 172.2504 ANGLE = 290.4518 DIHED = 336.3387 1-4 NB = 80.6304 1-4 EEL = 1297.1974 VDWAALS = -32.6592 EELEC = -2113.2364 EGB = -513.0197 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -21.1644 Energy for replicate 3 = -17.1472 Energy for replicate 4 = -19.5510 Energy for replicate 5 = -14.7076 Energy for replicate 6 = -17.9580 Energy for replicate 7 = -15.4390 Energy for replicate 8 = -10.1271 Energy for replicate 9 = -15.8594 Energy for replicate 10 = -7.2396 Energy for replicate 11 = -14.4250 Energy for replicate 12 = -15.6494 Energy for replicate 13 = -9.3010 Energy for replicate 14 = -6.5306 Energy for replicate 15 = -13.6092 Energy for replicate 16 = -13.0060 Energy for replicate 17 = -15.2768 Energy for replicate 18 = -17.3765 Energy for replicate 19 = -17.7951 Energy for replicate 20 = -20.0137 Energy for replicate 21 = -13.1004 Energy for replicate 22 = -9.2081 Energy for replicate 23 = -18.9837 Energy for replicate 24 = -14.2455 Energy for replicate 25 = -16.3207 Energy for replicate 26 = -12.3377 Energy for replicate 27 = -13.9792 Energy for replicate 28 = -22.5908 Energy for replicate 29 = -12.9355 Energy for replicate 30 = -32.4029 Total Energy of replicates = -482.0466 NEB RMS = 19.956351 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 6500 TIME(PS) = 426.500 TEMP(K) = 267.84 PRESS = 0.0 Etot = 29.9055 EKtot = 526.9313 EPtot = -497.0258 BOND = 167.0836 ANGLE = 297.8958 DIHED = 328.4622 1-4 NB = 80.6540 1-4 EEL = 1287.8763 VDWAALS = -33.5835 EELEC = -2109.6844 EGB = -515.7297 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -18.7059 Energy for replicate 3 = -20.9793 Energy for replicate 4 = -21.0279 Energy for replicate 5 = -15.0802 Energy for replicate 6 = -18.3114 Energy for replicate 7 = -13.8131 Energy for replicate 8 = -11.3525 Energy for replicate 9 = -16.9626 Energy for replicate 10 = -12.5131 Energy for replicate 11 = -9.5664 Energy for replicate 12 = -12.0083 Energy for replicate 13 = -11.2184 Energy for replicate 14 = -13.4302 Energy for replicate 15 = -13.8897 Energy for replicate 16 = -12.7802 Energy for replicate 17 = -9.0867 Energy for replicate 18 = -16.9111 Energy for replicate 19 = -14.4228 Energy for replicate 20 = -12.7323 Energy for replicate 21 = -19.4783 Energy for replicate 22 = -21.9883 Energy for replicate 23 = -8.7281 Energy for replicate 24 = -15.7976 Energy for replicate 25 = -17.0513 Energy for replicate 26 = -16.9084 Energy for replicate 27 = -19.4067 Energy for replicate 28 = -19.9682 Energy for replicate 29 = -16.7384 Energy for replicate 30 = -32.4029 Total Energy of replicates = -497.0258 NEB RMS = 19.220305 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 7000 TIME(PS) = 427.000 TEMP(K) = 249.41 PRESS = 0.0 Etot = -14.8538 EKtot = 490.6641 EPtot = -505.5180 BOND = 177.7762 ANGLE = 271.0536 DIHED = 336.8577 1-4 NB = 73.2193 1-4 EEL = 1291.1089 VDWAALS = -29.3266 EELEC = -2115.6849 EGB = -510.5221 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -22.6371 Energy for replicate 3 = -23.3077 Energy for replicate 4 = -19.7988 Energy for replicate 5 = -20.7627 Energy for replicate 6 = -19.2855 Energy for replicate 7 = -17.0191 Energy for replicate 8 = -14.6506 Energy for replicate 9 = -14.7421 Energy for replicate 10 = -9.2050 Energy for replicate 11 = -6.5964 Energy for replicate 12 = -11.7649 Energy for replicate 13 = -8.4208 Energy for replicate 14 = -14.6366 Energy for replicate 15 = -12.7379 Energy for replicate 16 = -13.8457 Energy for replicate 17 = -17.2240 Energy for replicate 18 = -17.4575 Energy for replicate 19 = -18.3257 Energy for replicate 20 = -12.5576 Energy for replicate 21 = -8.3353 Energy for replicate 22 = -17.2677 Energy for replicate 23 = -16.4354 Energy for replicate 24 = -21.5629 Energy for replicate 25 = -18.3696 Energy for replicate 26 = -12.4137 Energy for replicate 27 = -14.4337 Energy for replicate 28 = -19.3106 Energy for replicate 29 = -16.2452 Energy for replicate 30 = -32.4029 Total Energy of replicates = -505.5180 NEB RMS = 19.553123 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 7500 TIME(PS) = 427.500 TEMP(K) = 270.56 PRESS = 0.0 Etot = 49.2425 EKtot = 532.2796 EPtot = -483.0370 BOND = 187.3150 ANGLE = 275.7309 DIHED = 335.9358 1-4 NB = 78.2419 1-4 EEL = 1282.4309 VDWAALS = -21.2926 EELEC = -2106.9685 EGB = -514.4304 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -22.3972 Energy for replicate 3 = -15.0451 Energy for replicate 4 = -17.4923 Energy for replicate 5 = -16.3804 Energy for replicate 6 = -23.6214 Energy for replicate 7 = -13.9818 Energy for replicate 8 = -18.0440 Energy for replicate 9 = -8.3661 Energy for replicate 10 = -12.1392 Energy for replicate 11 = -12.1046 Energy for replicate 12 = -6.4435 Energy for replicate 13 = -13.0812 Energy for replicate 14 = -11.6409 Energy for replicate 15 = -12.9839 Energy for replicate 16 = -12.2828 Energy for replicate 17 = -10.1156 Energy for replicate 18 = -15.1129 Energy for replicate 19 = -16.7634 Energy for replicate 20 = -9.6993 Energy for replicate 21 = -20.9449 Energy for replicate 22 = -15.2900 Energy for replicate 23 = -18.3959 Energy for replicate 24 = -14.1285 Energy for replicate 25 = -18.4515 Energy for replicate 26 = -19.2882 Energy for replicate 27 = -15.0080 Energy for replicate 28 = -13.5009 Energy for replicate 29 = -14.1651 Energy for replicate 30 = -32.4029 Total Energy of replicates = -483.0370 NEB RMS = 20.528778 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 8000 TIME(PS) = 428.000 TEMP(K) = 263.30 PRESS = 0.0 Etot = -2.9772 EKtot = 517.9945 EPtot = -520.9716 BOND = 158.6503 ANGLE = 283.1929 DIHED = 328.3318 1-4 NB = 74.4378 1-4 EEL = 1279.5175 VDWAALS = -27.5248 EELEC = -2101.3013 EGB = -516.2758 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -20.7626 Energy for replicate 3 = -18.4375 Energy for replicate 4 = -20.5543 Energy for replicate 5 = -18.9865 Energy for replicate 6 = -21.2255 Energy for replicate 7 = -12.0675 Energy for replicate 8 = -14.7009 Energy for replicate 9 = -17.5476 Energy for replicate 10 = -13.1301 Energy for replicate 11 = -13.9721 Energy for replicate 12 = -13.6575 Energy for replicate 13 = -14.7746 Energy for replicate 14 = -11.1994 Energy for replicate 15 = -15.8924 Energy for replicate 16 = -7.5931 Energy for replicate 17 = -15.7400 Energy for replicate 18 = -15.6037 Energy for replicate 19 = -19.6195 Energy for replicate 20 = -7.8885 Energy for replicate 21 = -14.4435 Energy for replicate 22 = -16.7040 Energy for replicate 23 = -15.1827 Energy for replicate 24 = -15.7720 Energy for replicate 25 = -18.5730 Energy for replicate 26 = -18.7576 Energy for replicate 27 = -18.7919 Energy for replicate 28 = -21.6726 Energy for replicate 29 = -21.5531 Energy for replicate 30 = -32.4029 Total Energy of replicates = -520.9716 NEB RMS = 18.932456 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 8500 TIME(PS) = 428.500 TEMP(K) = 257.52 PRESS = 0.0 Etot = -22.4514 EKtot = 506.6282 EPtot = -529.0796 BOND = 159.3612 ANGLE = 251.0439 DIHED = 336.3653 1-4 NB = 80.3800 1-4 EEL = 1299.1135 VDWAALS = -26.9567 EELEC = -2116.3592 EGB = -512.0278 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -16.3566 Energy for replicate 3 = -14.0054 Energy for replicate 4 = -20.4285 Energy for replicate 5 = -21.5837 Energy for replicate 6 = -20.4745 Energy for replicate 7 = -15.1644 Energy for replicate 8 = -16.0987 Energy for replicate 9 = -12.1392 Energy for replicate 10 = -17.3688 Energy for replicate 11 = -14.2644 Energy for replicate 12 = -13.3701 Energy for replicate 13 = -15.9975 Energy for replicate 14 = -13.2630 Energy for replicate 15 = -7.6526 Energy for replicate 16 = -15.7556 Energy for replicate 17 = -18.2915 Energy for replicate 18 = -18.0344 Energy for replicate 19 = -14.5426 Energy for replicate 20 = -18.4449 Energy for replicate 21 = -19.9282 Energy for replicate 22 = -14.8435 Energy for replicate 23 = -16.4062 Energy for replicate 24 = -17.1008 Energy for replicate 25 = -19.8750 Energy for replicate 26 = -16.7668 Energy for replicate 27 = -16.6516 Energy for replicate 28 = -17.7647 Energy for replicate 29 = -20.3381 Energy for replicate 30 = -32.4029 Total Energy of replicates = -529.0796 NEB RMS = 18.942109 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 9000 TIME(PS) = 429.000 TEMP(K) = 235.49 PRESS = 0.0 Etot = -65.3534 EKtot = 463.2760 EPtot = -528.6293 BOND = 165.3106 ANGLE = 251.5507 DIHED = 334.8090 1-4 NB = 81.3733 1-4 EEL = 1293.7216 VDWAALS = -28.7126 EELEC = -2111.9894 EGB = -514.6927 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -19.8496 Energy for replicate 3 = -18.4980 Energy for replicate 4 = -19.1987 Energy for replicate 5 = -16.1858 Energy for replicate 6 = -15.5171 Energy for replicate 7 = -17.1250 Energy for replicate 8 = -15.1013 Energy for replicate 9 = -13.2015 Energy for replicate 10 = -14.4730 Energy for replicate 11 = -14.5736 Energy for replicate 12 = -4.9088 Energy for replicate 13 = -16.0214 Energy for replicate 14 = -10.9767 Energy for replicate 15 = -14.8921 Energy for replicate 16 = -17.2338 Energy for replicate 17 = -17.7689 Energy for replicate 18 = -10.7987 Energy for replicate 19 = -18.8936 Energy for replicate 20 = -18.4780 Energy for replicate 21 = -17.8206 Energy for replicate 22 = -20.3763 Energy for replicate 23 = -19.0555 Energy for replicate 24 = -18.4299 Energy for replicate 25 = -18.9699 Energy for replicate 26 = -20.7668 Energy for replicate 27 = -10.9381 Energy for replicate 28 = -20.3473 Energy for replicate 29 = -22.0609 Energy for replicate 30 = -32.4029 Total Energy of replicates = -528.6293 NEB RMS = 19.397168 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 9500 TIME(PS) = 429.500 TEMP(K) = 251.36 PRESS = 0.0 Etot = -8.5014 EKtot = 494.5095 EPtot = -503.0109 BOND = 183.3886 ANGLE = 263.8047 DIHED = 333.1521 1-4 NB = 74.3274 1-4 EEL = 1294.8712 VDWAALS = -26.6341 EELEC = -2115.4643 EGB = -510.4564 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -19.1152 Energy for replicate 3 = -17.5697 Energy for replicate 4 = -20.3169 Energy for replicate 5 = -17.9143 Energy for replicate 6 = -19.4073 Energy for replicate 7 = -15.5061 Energy for replicate 8 = -13.6129 Energy for replicate 9 = -13.6769 Energy for replicate 10 = -12.9473 Energy for replicate 11 = -11.4660 Energy for replicate 12 = -8.4580 Energy for replicate 13 = -9.1215 Energy for replicate 14 = -12.1552 Energy for replicate 15 = -14.7811 Energy for replicate 16 = -12.6536 Energy for replicate 17 = -15.4060 Energy for replicate 18 = -15.7455 Energy for replicate 19 = -16.9132 Energy for replicate 20 = -16.5024 Energy for replicate 21 = -16.8101 Energy for replicate 22 = -18.7537 Energy for replicate 23 = -17.6674 Energy for replicate 24 = -17.9643 Energy for replicate 25 = -17.4796 Energy for replicate 26 = -13.2588 Energy for replicate 27 = -17.2003 Energy for replicate 28 = -16.8099 Energy for replicate 29 = -17.6296 Energy for replicate 30 = -32.4029 Total Energy of replicates = -503.0109 NEB RMS = 19.729464 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 10000 TIME(PS) = 430.000 TEMP(K) = 264.68 PRESS = 0.0 Etot = 17.0375 EKtot = 520.7046 EPtot = -503.6671 BOND = 187.5289 ANGLE = 256.5808 DIHED = 339.1938 1-4 NB = 70.7823 1-4 EEL = 1302.5139 VDWAALS = -27.6588 EELEC = -2113.0152 EGB = -519.5928 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -20.2480 Energy for replicate 3 = -15.0834 Energy for replicate 4 = -18.1266 Energy for replicate 5 = -17.7686 Energy for replicate 6 = -12.3567 Energy for replicate 7 = -14.3515 Energy for replicate 8 = -15.8195 Energy for replicate 9 = -12.5093 Energy for replicate 10 = -12.5552 Energy for replicate 11 = -15.9494 Energy for replicate 12 = -14.4448 Energy for replicate 13 = -12.1330 Energy for replicate 14 = -10.2815 Energy for replicate 15 = -13.5991 Energy for replicate 16 = -15.1160 Energy for replicate 17 = -15.3536 Energy for replicate 18 = -14.7829 Energy for replicate 19 = -16.8516 Energy for replicate 20 = -12.5664 Energy for replicate 21 = -17.1572 Energy for replicate 22 = -16.1790 Energy for replicate 23 = -21.1226 Energy for replicate 24 = -21.0415 Energy for replicate 25 = -19.0114 Energy for replicate 26 = -15.9097 Energy for replicate 27 = -16.7989 Energy for replicate 28 = -15.5924 Energy for replicate 29 = -14.7891 Energy for replicate 30 = -32.4029 Total Energy of replicates = -503.6671 NEB RMS = 19.705752 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 10500 TIME(PS) = 430.500 TEMP(K) = 246.18 PRESS = 0.0 Etot = -37.9794 EKtot = 484.3118 EPtot = -522.2912 BOND = 175.5406 ANGLE = 262.7223 DIHED = 334.1076 1-4 NB = 71.7943 1-4 EEL = 1285.2941 VDWAALS = -29.6415 EELEC = -2109.4270 EGB = -512.6816 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -15.8799 Energy for replicate 3 = -21.8216 Energy for replicate 4 = -19.4620 Energy for replicate 5 = -19.6526 Energy for replicate 6 = -15.7902 Energy for replicate 7 = -15.2340 Energy for replicate 8 = -9.4722 Energy for replicate 9 = -14.9724 Energy for replicate 10 = -15.5295 Energy for replicate 11 = -14.1192 Energy for replicate 12 = -14.3674 Energy for replicate 13 = -14.0409 Energy for replicate 14 = -10.0251 Energy for replicate 15 = -16.9424 Energy for replicate 16 = -10.1058 Energy for replicate 17 = -16.0013 Energy for replicate 18 = -12.5532 Energy for replicate 19 = -17.7933 Energy for replicate 20 = -18.8120 Energy for replicate 21 = -22.0345 Energy for replicate 22 = -17.7220 Energy for replicate 23 = -18.9188 Energy for replicate 24 = -16.8568 Energy for replicate 25 = -19.7158 Energy for replicate 26 = -14.3366 Energy for replicate 27 = -18.5573 Energy for replicate 28 = -19.0112 Energy for replicate 29 = -16.3946 Energy for replicate 30 = -32.4029 Total Energy of replicates = -522.2912 NEB RMS = 19.624421 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 11000 TIME(PS) = 431.000 TEMP(K) = 255.96 PRESS = 0.0 Etot = -32.6362 EKtot = 503.5598 EPtot = -536.1960 BOND = 157.7566 ANGLE = 259.5262 DIHED = 339.9110 1-4 NB = 72.9449 1-4 EEL = 1283.8517 VDWAALS = -28.0056 EELEC = -2102.2426 EGB = -519.9383 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -20.8728 Energy for replicate 3 = -18.4999 Energy for replicate 4 = -15.7857 Energy for replicate 5 = -21.3301 Energy for replicate 6 = -12.8436 Energy for replicate 7 = -16.0231 Energy for replicate 8 = -13.4415 Energy for replicate 9 = -15.3085 Energy for replicate 10 = -15.5455 Energy for replicate 11 = -11.5970 Energy for replicate 12 = -18.0624 Energy for replicate 13 = -15.5782 Energy for replicate 14 = -11.0014 Energy for replicate 15 = -17.1421 Energy for replicate 16 = -14.6695 Energy for replicate 17 = -15.8630 Energy for replicate 18 = -17.2491 Energy for replicate 19 = -15.0446 Energy for replicate 20 = -13.3191 Energy for replicate 21 = -16.5389 Energy for replicate 22 = -19.8771 Energy for replicate 23 = -16.1470 Energy for replicate 24 = -22.3277 Energy for replicate 25 = -21.1063 Energy for replicate 26 = -17.8514 Energy for replicate 27 = -20.6947 Energy for replicate 28 = -19.3095 Energy for replicate 29 = -16.9980 Energy for replicate 30 = -32.4029 Total Energy of replicates = -536.1960 NEB RMS = 18.020796 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 11500 TIME(PS) = 431.500 TEMP(K) = 252.68 PRESS = 0.0 Etot = -25.8328 EKtot = 497.0929 EPtot = -522.9258 BOND = 175.2839 ANGLE = 251.7143 DIHED = 340.5407 1-4 NB = 76.0412 1-4 EEL = 1283.1662 VDWAALS = -27.4291 EELEC = -2104.3087 EGB = -517.9344 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -15.7056 Energy for replicate 3 = -22.1147 Energy for replicate 4 = -17.0888 Energy for replicate 5 = -16.7750 Energy for replicate 6 = -10.6533 Energy for replicate 7 = -18.4057 Energy for replicate 8 = -17.4066 Energy for replicate 9 = -15.9239 Energy for replicate 10 = -14.7734 Energy for replicate 11 = -11.2773 Energy for replicate 12 = -12.8692 Energy for replicate 13 = -15.0941 Energy for replicate 14 = -16.0465 Energy for replicate 15 = -11.1977 Energy for replicate 16 = -15.6838 Energy for replicate 17 = -16.3639 Energy for replicate 18 = -15.5538 Energy for replicate 19 = -16.2158 Energy for replicate 20 = -16.7752 Energy for replicate 21 = -20.2636 Energy for replicate 22 = -16.2189 Energy for replicate 23 = -19.6693 Energy for replicate 24 = -19.5987 Energy for replicate 25 = -13.7386 Energy for replicate 26 = -21.4373 Energy for replicate 27 = -16.2242 Energy for replicate 28 = -12.9325 Energy for replicate 29 = -20.7501 Energy for replicate 30 = -32.4029 Total Energy of replicates = -522.9258 NEB RMS = 19.342685 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 12000 TIME(PS) = 432.000 TEMP(K) = 242.82 PRESS = 0.0 Etot = -26.0598 EKtot = 477.7115 EPtot = -503.7712 BOND = 175.1845 ANGLE = 253.1850 DIHED = 339.4926 1-4 NB = 80.8112 1-4 EEL = 1306.2276 VDWAALS = -20.8048 EELEC = -2119.6342 EGB = -518.2332 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -12.3746 Energy for replicate 3 = -18.2158 Energy for replicate 4 = -8.8201 Energy for replicate 5 = -13.6000 Energy for replicate 6 = -16.2390 Energy for replicate 7 = -19.7196 Energy for replicate 8 = -18.2504 Energy for replicate 9 = -11.7957 Energy for replicate 10 = -16.7861 Energy for replicate 11 = -14.7063 Energy for replicate 12 = -17.0907 Energy for replicate 13 = -13.6606 Energy for replicate 14 = -17.0431 Energy for replicate 15 = -13.9055 Energy for replicate 16 = -12.5524 Energy for replicate 17 = -15.2499 Energy for replicate 18 = -14.3657 Energy for replicate 19 = -14.4304 Energy for replicate 20 = -18.0209 Energy for replicate 21 = -17.5230 Energy for replicate 22 = -16.3625 Energy for replicate 23 = -18.7101 Energy for replicate 24 = -20.0723 Energy for replicate 25 = -15.6501 Energy for replicate 26 = -15.8572 Energy for replicate 27 = -13.3108 Energy for replicate 28 = -16.6917 Energy for replicate 29 = -16.5987 Energy for replicate 30 = -32.4029 Total Energy of replicates = -503.7712 NEB RMS = 18.938937 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 12500 TIME(PS) = 432.500 TEMP(K) = 257.59 PRESS = 0.0 Etot = -22.5258 EKtot = 506.7692 EPtot = -529.2951 BOND = 150.2765 ANGLE = 248.2401 DIHED = 344.5666 1-4 NB = 78.6791 1-4 EEL = 1312.8493 VDWAALS = -22.1263 EELEC = -2121.8629 EGB = -519.9174 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -18.6791 Energy for replicate 3 = -17.7228 Energy for replicate 4 = -18.6554 Energy for replicate 5 = -19.2681 Energy for replicate 6 = -16.1642 Energy for replicate 7 = -18.5718 Energy for replicate 8 = -14.2254 Energy for replicate 9 = -19.4497 Energy for replicate 10 = -15.8252 Energy for replicate 11 = -9.6149 Energy for replicate 12 = -14.9901 Energy for replicate 13 = -10.9171 Energy for replicate 14 = -12.3711 Energy for replicate 15 = -17.1333 Energy for replicate 16 = -12.4295 Energy for replicate 17 = -13.2158 Energy for replicate 18 = -13.5409 Energy for replicate 19 = -14.4391 Energy for replicate 20 = -16.2559 Energy for replicate 21 = -17.9531 Energy for replicate 22 = -16.7010 Energy for replicate 23 = -16.5418 Energy for replicate 24 = -20.8278 Energy for replicate 25 = -16.1010 Energy for replicate 26 = -23.4725 Energy for replicate 27 = -18.2507 Energy for replicate 28 = -20.1905 Energy for replicate 29 = -19.6191 Energy for replicate 30 = -32.4029 Total Energy of replicates = -529.2951 NEB RMS = 18.801787 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 13000 TIME(PS) = 433.000 TEMP(K) = 271.86 PRESS = 0.0 Etot = 22.6666 EKtot = 534.8317 EPtot = -512.1651 BOND = 172.4107 ANGLE = 263.6001 DIHED = 339.8833 1-4 NB = 78.2631 1-4 EEL = 1293.8878 VDWAALS = -33.4236 EELEC = -2102.0732 EGB = -524.7132 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -18.2120 Energy for replicate 3 = -19.4126 Energy for replicate 4 = -20.1135 Energy for replicate 5 = -14.2712 Energy for replicate 6 = -16.7252 Energy for replicate 7 = -15.7411 Energy for replicate 8 = -13.4774 Energy for replicate 9 = -13.8864 Energy for replicate 10 = -17.5065 Energy for replicate 11 = -15.7152 Energy for replicate 12 = -15.7982 Energy for replicate 13 = -13.5981 Energy for replicate 14 = -8.2210 Energy for replicate 15 = -15.7594 Energy for replicate 16 = -10.2524 Energy for replicate 17 = -10.8102 Energy for replicate 18 = -16.2487 Energy for replicate 19 = -17.3502 Energy for replicate 20 = -18.9828 Energy for replicate 21 = -18.9285 Energy for replicate 22 = -15.2845 Energy for replicate 23 = -15.0539 Energy for replicate 24 = -21.2332 Energy for replicate 25 = -15.9024 Energy for replicate 26 = -13.9702 Energy for replicate 27 = -20.7264 Energy for replicate 28 = -15.3257 Energy for replicate 29 = -17.4902 Energy for replicate 30 = -32.4029 Total Energy of replicates = -512.1651 NEB RMS = 19.243462 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 13500 TIME(PS) = 433.500 TEMP(K) = 245.54 PRESS = 0.0 Etot = -24.1519 EKtot = 483.0560 EPtot = -507.2079 BOND = 167.7765 ANGLE = 259.9206 DIHED = 333.3860 1-4 NB = 82.2111 1-4 EEL = 1287.0232 VDWAALS = -18.3239 EELEC = -2093.4431 EGB = -525.7583 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -18.3902 Energy for replicate 3 = -14.2980 Energy for replicate 4 = -16.4014 Energy for replicate 5 = -8.4490 Energy for replicate 6 = -15.2267 Energy for replicate 7 = -15.9855 Energy for replicate 8 = -17.1857 Energy for replicate 9 = -14.3410 Energy for replicate 10 = -15.4044 Energy for replicate 11 = -9.4578 Energy for replicate 12 = -10.6222 Energy for replicate 13 = -15.0593 Energy for replicate 14 = -16.6687 Energy for replicate 15 = -15.0241 Energy for replicate 16 = -11.4994 Energy for replicate 17 = -16.0888 Energy for replicate 18 = -17.2100 Energy for replicate 19 = -16.2878 Energy for replicate 20 = -11.5294 Energy for replicate 21 = -17.3398 Energy for replicate 22 = -15.8088 Energy for replicate 23 = -16.0261 Energy for replicate 24 = -19.3129 Energy for replicate 25 = -19.9772 Energy for replicate 26 = -21.4614 Energy for replicate 27 = -18.2858 Energy for replicate 28 = -17.9889 Energy for replicate 29 = -19.7092 Energy for replicate 30 = -32.4029 Total Energy of replicates = -507.2079 NEB RMS = 19.052654 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 14000 TIME(PS) = 434.000 TEMP(K) = 265.18 PRESS = 0.0 Etot = 1.0962 EKtot = 521.6974 EPtot = -520.6012 BOND = 185.2334 ANGLE = 241.4844 DIHED = 339.3587 1-4 NB = 76.5725 1-4 EEL = 1285.0650 VDWAALS = -25.4196 EELEC = -2099.2047 EGB = -523.6909 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -18.2907 Energy for replicate 3 = -19.5306 Energy for replicate 4 = -19.1584 Energy for replicate 5 = -17.3436 Energy for replicate 6 = -17.5598 Energy for replicate 7 = -15.8425 Energy for replicate 8 = -11.6013 Energy for replicate 9 = -11.3604 Energy for replicate 10 = -14.3619 Energy for replicate 11 = -14.4731 Energy for replicate 12 = -16.0418 Energy for replicate 13 = -12.3215 Energy for replicate 14 = -10.3402 Energy for replicate 15 = -16.0432 Energy for replicate 16 = -15.3475 Energy for replicate 17 = -13.1238 Energy for replicate 18 = -18.1107 Energy for replicate 19 = -17.5381 Energy for replicate 20 = -18.3494 Energy for replicate 21 = -13.8061 Energy for replicate 22 = -15.6914 Energy for replicate 23 = -15.5684 Energy for replicate 24 = -18.1279 Energy for replicate 25 = -17.0109 Energy for replicate 26 = -20.5742 Energy for replicate 27 = -20.0915 Energy for replicate 28 = -19.9735 Energy for replicate 29 = -16.8507 Energy for replicate 30 = -32.4029 Total Energy of replicates = -520.6012 NEB RMS = 19.583487 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 14500 TIME(PS) = 434.500 TEMP(K) = 237.39 PRESS = 0.0 Etot = -49.2118 EKtot = 467.0225 EPtot = -516.2342 BOND = 182.0796 ANGLE = 245.5992 DIHED = 340.7096 1-4 NB = 77.3860 1-4 EEL = 1281.7049 VDWAALS = -28.5288 EELEC = -2089.7738 EGB = -525.4110 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -16.0243 Energy for replicate 3 = -16.3837 Energy for replicate 4 = -18.7213 Energy for replicate 5 = -19.2946 Energy for replicate 6 = -16.9137 Energy for replicate 7 = -14.2659 Energy for replicate 8 = -15.1112 Energy for replicate 9 = -9.8536 Energy for replicate 10 = -11.2795 Energy for replicate 11 = -14.8781 Energy for replicate 12 = -16.2487 Energy for replicate 13 = -14.2307 Energy for replicate 14 = -14.0978 Energy for replicate 15 = -12.8409 Energy for replicate 16 = -15.3740 Energy for replicate 17 = -14.0474 Energy for replicate 18 = -12.7993 Energy for replicate 19 = -15.1487 Energy for replicate 20 = -16.9280 Energy for replicate 21 = -19.7988 Energy for replicate 22 = -17.5248 Energy for replicate 23 = -20.9459 Energy for replicate 24 = -16.4222 Energy for replicate 25 = -13.1804 Energy for replicate 26 = -18.9442 Energy for replicate 27 = -21.6525 Energy for replicate 28 = -18.0549 Energy for replicate 29 = -19.1010 Energy for replicate 30 = -32.4029 Total Energy of replicates = -516.2342 NEB RMS = 19.334746 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 15000 TIME(PS) = 435.000 TEMP(K) = 239.27 PRESS = 0.0 Etot = -58.9748 EKtot = 470.7151 EPtot = -529.6899 BOND = 174.5267 ANGLE = 247.5047 DIHED = 331.5843 1-4 NB = 80.0785 1-4 EEL = 1298.8355 VDWAALS = -31.2460 EELEC = -2104.1273 EGB = -526.8462 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -17.8854 Energy for replicate 3 = -22.1290 Energy for replicate 4 = -18.4355 Energy for replicate 5 = -23.2874 Energy for replicate 6 = -14.5633 Energy for replicate 7 = -14.4163 Energy for replicate 8 = -14.0730 Energy for replicate 9 = -13.0598 Energy for replicate 10 = -12.5770 Energy for replicate 11 = -12.1838 Energy for replicate 12 = -15.0960 Energy for replicate 13 = -15.1721 Energy for replicate 14 = -16.5524 Energy for replicate 15 = -11.3884 Energy for replicate 16 = -15.6044 Energy for replicate 17 = -9.4055 Energy for replicate 18 = -18.4518 Energy for replicate 19 = -15.6238 Energy for replicate 20 = -11.3661 Energy for replicate 21 = -16.8582 Energy for replicate 22 = -19.4207 Energy for replicate 23 = -19.7070 Energy for replicate 24 = -22.5771 Energy for replicate 25 = -23.6162 Energy for replicate 26 = -16.9326 Energy for replicate 27 = -20.1312 Energy for replicate 28 = -18.3866 Energy for replicate 29 = -14.6211 Energy for replicate 30 = -32.4029 Total Energy of replicates = -529.6899 NEB RMS = 18.540278 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 15500 TIME(PS) = 435.500 TEMP(K) = 246.26 PRESS = 0.0 Etot = -39.1543 EKtot = 484.4697 EPtot = -523.6240 BOND = 170.9811 ANGLE = 254.6876 DIHED = 335.5276 1-4 NB = 76.7841 1-4 EEL = 1292.5832 VDWAALS = -26.8961 EELEC = -2102.2905 EGB = -525.0010 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -17.2510 Energy for replicate 3 = -21.9385 Energy for replicate 4 = -20.2856 Energy for replicate 5 = -18.1436 Energy for replicate 6 = -17.3929 Energy for replicate 7 = -15.5841 Energy for replicate 8 = -14.4697 Energy for replicate 9 = -10.7850 Energy for replicate 10 = -10.3481 Energy for replicate 11 = -15.5523 Energy for replicate 12 = -7.8329 Energy for replicate 13 = -15.5009 Energy for replicate 14 = -14.4519 Energy for replicate 15 = -15.2044 Energy for replicate 16 = -15.8528 Energy for replicate 17 = -14.3356 Energy for replicate 18 = -18.7401 Energy for replicate 19 = -18.1689 Energy for replicate 20 = -16.6614 Energy for replicate 21 = -18.1777 Energy for replicate 22 = -20.0663 Energy for replicate 23 = -13.1537 Energy for replicate 24 = -19.1588 Energy for replicate 25 = -15.2403 Energy for replicate 26 = -22.4269 Energy for replicate 27 = -18.9722 Energy for replicate 28 = -19.9802 Energy for replicate 29 = -11.7801 Energy for replicate 30 = -32.4029 Total Energy of replicates = -523.6240 NEB RMS = 18.577843 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 16000 TIME(PS) = 436.000 TEMP(K) = 254.60 PRESS = 0.0 Etot = -25.8757 EKtot = 500.8812 EPtot = -526.7570 BOND = 153.5815 ANGLE = 256.9425 DIHED = 342.3290 1-4 NB = 79.5625 1-4 EEL = 1308.5279 VDWAALS = -26.3193 EELEC = -2117.4565 EGB = -523.9246 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -17.8051 Energy for replicate 3 = -16.9208 Energy for replicate 4 = -17.6783 Energy for replicate 5 = -19.0080 Energy for replicate 6 = -13.2839 Energy for replicate 7 = -14.9865 Energy for replicate 8 = -19.7524 Energy for replicate 9 = -17.1977 Energy for replicate 10 = -12.4488 Energy for replicate 11 = -15.4975 Energy for replicate 12 = -15.7514 Energy for replicate 13 = -15.4546 Energy for replicate 14 = -14.3580 Energy for replicate 15 = -11.1573 Energy for replicate 16 = -13.9334 Energy for replicate 17 = -13.6847 Energy for replicate 18 = -18.3273 Energy for replicate 19 = -17.3157 Energy for replicate 20 = -17.9418 Energy for replicate 21 = -14.3386 Energy for replicate 22 = -18.7345 Energy for replicate 23 = -20.0130 Energy for replicate 24 = -18.8198 Energy for replicate 25 = -21.9479 Energy for replicate 26 = -18.2619 Energy for replicate 27 = -15.3387 Energy for replicate 28 = -13.3808 Energy for replicate 29 = -17.2503 Energy for replicate 30 = -32.4029 Total Energy of replicates = -526.7570 NEB RMS = 19.032264 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 16500 TIME(PS) = 436.500 TEMP(K) = 263.29 PRESS = 0.0 Etot = -3.5711 EKtot = 517.9827 EPtot = -521.5538 BOND = 169.5212 ANGLE = 244.7064 DIHED = 339.4892 1-4 NB = 85.0006 1-4 EEL = 1295.0299 VDWAALS = -26.8148 EELEC = -2109.3690 EGB = -519.1172 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -19.4041 Energy for replicate 3 = -18.1551 Energy for replicate 4 = -18.1607 Energy for replicate 5 = -21.5711 Energy for replicate 6 = -18.5195 Energy for replicate 7 = -15.8375 Energy for replicate 8 = -14.0623 Energy for replicate 9 = -11.4786 Energy for replicate 10 = -14.1297 Energy for replicate 11 = -16.5797 Energy for replicate 12 = -14.8438 Energy for replicate 13 = -8.6948 Energy for replicate 14 = -12.7465 Energy for replicate 15 = -13.5934 Energy for replicate 16 = -10.7599 Energy for replicate 17 = -15.7046 Energy for replicate 18 = -16.8413 Energy for replicate 19 = -17.9238 Energy for replicate 20 = -16.2574 Energy for replicate 21 = -19.1036 Energy for replicate 22 = -16.5483 Energy for replicate 23 = -18.7590 Energy for replicate 24 = -12.8332 Energy for replicate 25 = -19.8725 Energy for replicate 26 = -18.2622 Energy for replicate 27 = -16.9276 Energy for replicate 28 = -19.3460 Energy for replicate 29 = -18.4696 Energy for replicate 30 = -32.4029 Total Energy of replicates = -521.5538 NEB RMS = 19.444499 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 17000 TIME(PS) = 437.000 TEMP(K) = 239.51 PRESS = 0.0 Etot = -58.6084 EKtot = 471.1983 EPtot = -529.8067 BOND = 157.4268 ANGLE = 250.3384 DIHED = 338.2387 1-4 NB = 79.8882 1-4 EEL = 1308.4674 VDWAALS = -27.1366 EELEC = -2113.3564 EGB = -523.6734 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -24.1735 Energy for replicate 3 = -17.5140 Energy for replicate 4 = -18.5820 Energy for replicate 5 = -16.2967 Energy for replicate 6 = -21.0763 Energy for replicate 7 = -19.5882 Energy for replicate 8 = -11.5290 Energy for replicate 9 = -13.9761 Energy for replicate 10 = -14.5459 Energy for replicate 11 = -11.8601 Energy for replicate 12 = -15.3113 Energy for replicate 13 = -16.6021 Energy for replicate 14 = -14.0588 Energy for replicate 15 = -14.1233 Energy for replicate 16 = -14.7052 Energy for replicate 17 = -14.4913 Energy for replicate 18 = -17.1365 Energy for replicate 19 = -11.2420 Energy for replicate 20 = -19.4263 Energy for replicate 21 = -16.7392 Energy for replicate 22 = -17.3057 Energy for replicate 23 = -20.2038 Energy for replicate 24 = -14.0135 Energy for replicate 25 = -13.3895 Energy for replicate 26 = -17.5985 Energy for replicate 27 = -20.1873 Energy for replicate 28 = -16.9115 Energy for replicate 29 = -21.0508 Energy for replicate 30 = -32.4029 Total Energy of replicates = -529.8067 NEB RMS = 18.339950 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 17500 TIME(PS) = 437.500 TEMP(K) = 251.66 PRESS = 0.0 Etot = -20.7556 EKtot = 495.0936 EPtot = -515.8492 BOND = 175.1510 ANGLE = 250.0071 DIHED = 335.9495 1-4 NB = 80.2657 1-4 EEL = 1298.1603 VDWAALS = -22.1441 EELEC = -2111.2565 EGB = -521.9823 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -21.1459 Energy for replicate 3 = -17.1966 Energy for replicate 4 = -16.3495 Energy for replicate 5 = -19.3442 Energy for replicate 6 = -16.4823 Energy for replicate 7 = -15.3848 Energy for replicate 8 = -16.3326 Energy for replicate 9 = -15.3219 Energy for replicate 10 = -12.7105 Energy for replicate 11 = -17.1073 Energy for replicate 12 = -9.9651 Energy for replicate 13 = -12.4116 Energy for replicate 14 = -15.4031 Energy for replicate 15 = -7.2470 Energy for replicate 16 = -14.7270 Energy for replicate 17 = -13.4729 Energy for replicate 18 = -15.8164 Energy for replicate 19 = -15.1225 Energy for replicate 20 = -18.6931 Energy for replicate 21 = -18.5389 Energy for replicate 22 = -17.6840 Energy for replicate 23 = -14.1680 Energy for replicate 24 = -20.7571 Energy for replicate 25 = -20.9604 Energy for replicate 26 = -16.6432 Energy for replicate 27 = -15.7616 Energy for replicate 28 = -20.3740 Energy for replicate 29 = -14.5593 Energy for replicate 30 = -32.4029 Total Energy of replicates = -515.8492 NEB RMS = 18.861664 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 18000 TIME(PS) = 438.000 TEMP(K) = 250.19 PRESS = 0.0 Etot = -26.3410 EKtot = 492.2101 EPtot = -518.5511 BOND = 165.0109 ANGLE = 263.2412 DIHED = 336.2619 1-4 NB = 79.7274 1-4 EEL = 1293.3277 VDWAALS = -26.0772 EELEC = -2114.6960 EGB = -515.3471 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -20.6865 Energy for replicate 3 = -16.3875 Energy for replicate 4 = -18.6323 Energy for replicate 5 = -14.3813 Energy for replicate 6 = -19.0516 Energy for replicate 7 = -19.7608 Energy for replicate 8 = -19.8753 Energy for replicate 9 = -15.0903 Energy for replicate 10 = -10.7870 Energy for replicate 11 = -16.2955 Energy for replicate 12 = -15.0558 Energy for replicate 13 = -8.5640 Energy for replicate 14 = -14.4604 Energy for replicate 15 = -11.4450 Energy for replicate 16 = -12.1527 Energy for replicate 17 = -17.6171 Energy for replicate 18 = -16.2087 Energy for replicate 19 = -15.1416 Energy for replicate 20 = -16.4591 Energy for replicate 21 = -17.5808 Energy for replicate 22 = -17.1835 Energy for replicate 23 = -14.6855 Energy for replicate 24 = -17.9135 Energy for replicate 25 = -15.4533 Energy for replicate 26 = -20.9970 Energy for replicate 27 = -18.4816 Energy for replicate 28 = -17.7490 Energy for replicate 29 = -14.2863 Energy for replicate 30 = -32.4029 Total Energy of replicates = -518.5511 NEB RMS = 18.997106 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 18500 TIME(PS) = 438.500 TEMP(K) = 237.56 PRESS = 0.0 Etot = -70.7339 EKtot = 467.3522 EPtot = -538.0861 BOND = 160.7673 ANGLE = 241.0330 DIHED = 340.9307 1-4 NB = 76.3603 1-4 EEL = 1305.6568 VDWAALS = -30.8281 EELEC = -2107.6221 EGB = -524.3841 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -21.5777 Energy for replicate 3 = -18.4717 Energy for replicate 4 = -18.4736 Energy for replicate 5 = -12.6329 Energy for replicate 6 = -15.8210 Energy for replicate 7 = -14.2692 Energy for replicate 8 = -12.1636 Energy for replicate 9 = -13.9954 Energy for replicate 10 = -18.1517 Energy for replicate 11 = -16.9455 Energy for replicate 12 = -14.1932 Energy for replicate 13 = -15.0929 Energy for replicate 14 = -16.1203 Energy for replicate 15 = -13.9062 Energy for replicate 16 = -13.0852 Energy for replicate 17 = -15.3666 Energy for replicate 18 = -14.3206 Energy for replicate 19 = -17.8464 Energy for replicate 20 = -16.5605 Energy for replicate 21 = -18.7917 Energy for replicate 22 = -21.0873 Energy for replicate 23 = -20.5664 Energy for replicate 24 = -19.3329 Energy for replicate 25 = -19.5073 Energy for replicate 26 = -17.7841 Energy for replicate 27 = -17.7552 Energy for replicate 28 = -21.3171 Energy for replicate 29 = -16.7816 Energy for replicate 30 = -32.4029 Total Energy of replicates = -538.0861 NEB RMS = 18.232584 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 19000 TIME(PS) = 439.000 TEMP(K) = 251.78 PRESS = 0.0 Etot = -43.7593 EKtot = 495.3273 EPtot = -539.0866 BOND = 162.9985 ANGLE = 240.4097 DIHED = 343.0025 1-4 NB = 77.3691 1-4 EEL = 1302.2991 VDWAALS = -26.9865 EELEC = -2116.0176 EGB = -522.1615 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -19.4179 Energy for replicate 3 = -15.3570 Energy for replicate 4 = -20.3090 Energy for replicate 5 = -13.5546 Energy for replicate 6 = -19.2733 Energy for replicate 7 = -15.4816 Energy for replicate 8 = -16.5981 Energy for replicate 9 = -15.4080 Energy for replicate 10 = -16.4292 Energy for replicate 11 = -16.2263 Energy for replicate 12 = -15.5856 Energy for replicate 13 = -12.1620 Energy for replicate 14 = -15.9875 Energy for replicate 15 = -11.5463 Energy for replicate 16 = -10.6769 Energy for replicate 17 = -18.4095 Energy for replicate 18 = -17.8206 Energy for replicate 19 = -21.0482 Energy for replicate 20 = -14.2829 Energy for replicate 21 = -17.8206 Energy for replicate 22 = -17.2114 Energy for replicate 23 = -23.0673 Energy for replicate 24 = -17.2121 Energy for replicate 25 = -23.1467 Energy for replicate 26 = -20.5689 Energy for replicate 27 = -18.3684 Energy for replicate 28 = -16.5831 Energy for replicate 29 = -13.3652 Energy for replicate 30 = -32.4029 Total Energy of replicates = -539.0866 NEB RMS = 19.027831 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 19500 TIME(PS) = 439.500 TEMP(K) = 232.99 PRESS = 0.0 Etot = -62.7053 EKtot = 458.3561 EPtot = -521.0613 BOND = 175.8026 ANGLE = 248.8203 DIHED = 335.5867 1-4 NB = 79.4372 1-4 EEL = 1298.2118 VDWAALS = -32.2249 EELEC = -2095.1671 EGB = -531.5278 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -16.7261 Energy for replicate 3 = -18.4606 Energy for replicate 4 = -20.3001 Energy for replicate 5 = -19.3088 Energy for replicate 6 = -15.8125 Energy for replicate 7 = -17.9393 Energy for replicate 8 = -18.2118 Energy for replicate 9 = -12.3147 Energy for replicate 10 = -13.5763 Energy for replicate 11 = -10.1915 Energy for replicate 12 = -15.6393 Energy for replicate 13 = -13.8625 Energy for replicate 14 = -12.5996 Energy for replicate 15 = -15.8516 Energy for replicate 16 = -15.7860 Energy for replicate 17 = -14.1904 Energy for replicate 18 = -15.4766 Energy for replicate 19 = -19.1314 Energy for replicate 20 = -15.7062 Energy for replicate 21 = -15.0837 Energy for replicate 22 = -19.4402 Energy for replicate 23 = -18.1784 Energy for replicate 24 = -15.1867 Energy for replicate 25 = -15.8567 Energy for replicate 26 = -18.1160 Energy for replicate 27 = -17.0132 Energy for replicate 28 = -18.6472 Energy for replicate 29 = -16.2857 Energy for replicate 30 = -32.4029 Total Energy of replicates = -521.0613 NEB RMS = 19.171169 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 20000 TIME(PS) = 440.000 TEMP(K) = 249.72 PRESS = 0.0 Etot = -34.2591 EKtot = 491.2845 EPtot = -525.5436 BOND = 181.7980 ANGLE = 231.3289 DIHED = 336.0405 1-4 NB = 78.2105 1-4 EEL = 1312.3436 VDWAALS = -32.0659 EELEC = -2101.7512 EGB = -531.4479 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -19.3679 Energy for replicate 3 = -18.4608 Energy for replicate 4 = -20.2566 Energy for replicate 5 = -19.0815 Energy for replicate 6 = -22.4070 Energy for replicate 7 = -16.6792 Energy for replicate 8 = -14.1597 Energy for replicate 9 = -15.3068 Energy for replicate 10 = -14.1919 Energy for replicate 11 = -13.3981 Energy for replicate 12 = -8.4975 Energy for replicate 13 = -9.8210 Energy for replicate 14 = -11.0828 Energy for replicate 15 = -12.8293 Energy for replicate 16 = -15.1713 Energy for replicate 17 = -10.8769 Energy for replicate 18 = -13.8465 Energy for replicate 19 = -12.7499 Energy for replicate 20 = -16.3440 Energy for replicate 21 = -15.9367 Energy for replicate 22 = -21.8704 Energy for replicate 23 = -20.1347 Energy for replicate 24 = -16.8513 Energy for replicate 25 = -21.7591 Energy for replicate 26 = -17.9096 Energy for replicate 27 = -21.6317 Energy for replicate 28 = -18.9717 Energy for replicate 29 = -19.7813 Energy for replicate 30 = -32.4029 Total Energy of replicates = -525.5436 NEB RMS = 19.257629 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 20500 TIME(PS) = 440.500 TEMP(K) = 259.56 PRESS = 0.0 Etot = -21.4312 EKtot = 510.6442 EPtot = -532.0754 BOND = 171.8994 ANGLE = 249.0648 DIHED = 332.7633 1-4 NB = 81.6309 1-4 EEL = 1298.3960 VDWAALS = -33.3896 EELEC = -2100.8750 EGB = -531.5652 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -15.4878 Energy for replicate 3 = -19.9073 Energy for replicate 4 = -17.7017 Energy for replicate 5 = -21.1965 Energy for replicate 6 = -19.0077 Energy for replicate 7 = -16.9514 Energy for replicate 8 = -15.6973 Energy for replicate 9 = -16.5745 Energy for replicate 10 = -14.1613 Energy for replicate 11 = -14.1885 Energy for replicate 12 = -14.5628 Energy for replicate 13 = -14.7427 Energy for replicate 14 = -10.4246 Energy for replicate 15 = -13.0046 Energy for replicate 16 = -17.7385 Energy for replicate 17 = -15.6495 Energy for replicate 18 = -16.4059 Energy for replicate 19 = -14.1479 Energy for replicate 20 = -14.6056 Energy for replicate 21 = -17.1112 Energy for replicate 22 = -18.1247 Energy for replicate 23 = -16.9875 Energy for replicate 24 = -19.3387 Energy for replicate 25 = -16.9126 Energy for replicate 26 = -19.1181 Energy for replicate 27 = -17.0904 Energy for replicate 28 = -18.4386 Energy for replicate 29 = -20.6292 Energy for replicate 30 = -32.4029 Total Energy of replicates = -532.0754 NEB RMS = 19.181704 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 21000 TIME(PS) = 441.000 TEMP(K) = 233.61 PRESS = 0.0 Etot = -76.7235 EKtot = 459.5836 EPtot = -536.3070 BOND = 165.6387 ANGLE = 238.3591 DIHED = 340.9920 1-4 NB = 79.2226 1-4 EEL = 1312.9493 VDWAALS = -33.7614 EELEC = -2111.0035 EGB = -528.7040 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -19.5535 Energy for replicate 3 = -18.5857 Energy for replicate 4 = -14.8826 Energy for replicate 5 = -19.4818 Energy for replicate 6 = -18.2844 Energy for replicate 7 = -18.4780 Energy for replicate 8 = -15.0757 Energy for replicate 9 = -17.1008 Energy for replicate 10 = -13.1350 Energy for replicate 11 = -11.3970 Energy for replicate 12 = -14.1281 Energy for replicate 13 = -15.3224 Energy for replicate 14 = -17.9739 Energy for replicate 15 = -16.3264 Energy for replicate 16 = -17.1025 Energy for replicate 17 = -16.6784 Energy for replicate 18 = -15.8181 Energy for replicate 19 = -18.4633 Energy for replicate 20 = -16.6300 Energy for replicate 21 = -16.0603 Energy for replicate 22 = -17.9762 Energy for replicate 23 = -18.7211 Energy for replicate 24 = -17.8555 Energy for replicate 25 = -18.0022 Energy for replicate 26 = -18.9420 Energy for replicate 27 = -15.7806 Energy for replicate 28 = -16.2738 Energy for replicate 29 = -16.1093 Energy for replicate 30 = -32.4029 Total Energy of replicates = -536.3070 NEB RMS = 19.146385 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 21500 TIME(PS) = 441.500 TEMP(K) = 262.20 PRESS = 0.0 Etot = -7.9966 EKtot = 515.8317 EPtot = -523.8283 BOND = 180.3025 ANGLE = 246.1013 DIHED = 337.3036 1-4 NB = 78.6364 1-4 EEL = 1296.0240 VDWAALS = -34.2666 EELEC = -2105.3862 EGB = -522.5433 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -16.0668 Energy for replicate 3 = -17.0557 Energy for replicate 4 = -21.6854 Energy for replicate 5 = -15.9584 Energy for replicate 6 = -20.1453 Energy for replicate 7 = -13.5124 Energy for replicate 8 = -11.6762 Energy for replicate 9 = -17.7926 Energy for replicate 10 = -11.8916 Energy for replicate 11 = -14.6676 Energy for replicate 12 = -10.0683 Energy for replicate 13 = -14.5128 Energy for replicate 14 = -15.2131 Energy for replicate 15 = -12.2347 Energy for replicate 16 = -14.7725 Energy for replicate 17 = -17.2360 Energy for replicate 18 = -14.0063 Energy for replicate 19 = -15.3926 Energy for replicate 20 = -14.9314 Energy for replicate 21 = -18.9736 Energy for replicate 22 = -17.6385 Energy for replicate 23 = -19.7866 Energy for replicate 24 = -20.0095 Energy for replicate 25 = -19.5566 Energy for replicate 26 = -22.8922 Energy for replicate 27 = -14.9173 Energy for replicate 28 = -19.4697 Energy for replicate 29 = -15.5966 Energy for replicate 30 = -32.4029 Total Energy of replicates = -523.8283 NEB RMS = 18.976540 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 22000 TIME(PS) = 442.000 TEMP(K) = 238.68 PRESS = 0.0 Etot = -73.5770 EKtot = 469.5600 EPtot = -543.1370 BOND = 152.2717 ANGLE = 248.0389 DIHED = 335.7370 1-4 NB = 80.3344 1-4 EEL = 1309.1056 VDWAALS = -32.5111 EELEC = -2110.9793 EGB = -525.1342 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -21.1358 Energy for replicate 3 = -18.3690 Energy for replicate 4 = -19.7075 Energy for replicate 5 = -21.4913 Energy for replicate 6 = -17.5220 Energy for replicate 7 = -19.3623 Energy for replicate 8 = -16.6663 Energy for replicate 9 = -12.0752 Energy for replicate 10 = -18.7579 Energy for replicate 11 = -17.5270 Energy for replicate 12 = -12.5852 Energy for replicate 13 = -10.5424 Energy for replicate 14 = -12.5511 Energy for replicate 15 = -13.7523 Energy for replicate 16 = -15.4564 Energy for replicate 17 = -17.9383 Energy for replicate 18 = -13.1932 Energy for replicate 19 = -16.0718 Energy for replicate 20 = -16.7440 Energy for replicate 21 = -18.9718 Energy for replicate 22 = -19.9465 Energy for replicate 23 = -14.2035 Energy for replicate 24 = -18.4116 Energy for replicate 25 = -17.7803 Energy for replicate 26 = -18.3700 Energy for replicate 27 = -18.9731 Energy for replicate 28 = -20.8933 Energy for replicate 29 = -17.9696 Energy for replicate 30 = -32.4029 Total Energy of replicates = -543.1370 NEB RMS = 18.894377 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 22500 TIME(PS) = 442.500 TEMP(K) = 236.24 PRESS = 0.0 Etot = -90.4467 EKtot = 464.7686 EPtot = -555.2153 BOND = 157.7415 ANGLE = 241.1089 DIHED = 332.9924 1-4 NB = 75.8086 1-4 EEL = 1294.9035 VDWAALS = -29.3567 EELEC = -2105.3691 EGB = -523.0445 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -21.2236 Energy for replicate 3 = -17.5436 Energy for replicate 4 = -22.1798 Energy for replicate 5 = -20.5284 Energy for replicate 6 = -14.3842 Energy for replicate 7 = -14.2466 Energy for replicate 8 = -21.8900 Energy for replicate 9 = -13.6654 Energy for replicate 10 = -14.8764 Energy for replicate 11 = -12.3086 Energy for replicate 12 = -15.2363 Energy for replicate 13 = -14.1731 Energy for replicate 14 = -12.1307 Energy for replicate 15 = -14.7796 Energy for replicate 16 = -18.7084 Energy for replicate 17 = -15.8121 Energy for replicate 18 = -14.1995 Energy for replicate 19 = -14.8865 Energy for replicate 20 = -19.4757 Energy for replicate 21 = -15.7828 Energy for replicate 22 = -15.1579 Energy for replicate 23 = -21.5710 Energy for replicate 24 = -22.9233 Energy for replicate 25 = -21.9290 Energy for replicate 26 = -18.8213 Energy for replicate 27 = -19.3642 Energy for replicate 28 = -21.1449 Energy for replicate 29 = -20.1043 Energy for replicate 30 = -32.4029 Total Energy of replicates = -555.2153 NEB RMS = 18.836579 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 23000 TIME(PS) = 443.000 TEMP(K) = 242.10 PRESS = 0.0 Etot = -60.1577 EKtot = 476.2818 EPtot = -536.4394 BOND = 168.8136 ANGLE = 246.3555 DIHED = 336.5334 1-4 NB = 74.3408 1-4 EEL = 1296.4471 VDWAALS = -31.9244 EELEC = -2105.0041 EGB = -522.0012 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -17.4493 Energy for replicate 3 = -19.4303 Energy for replicate 4 = -19.1211 Energy for replicate 5 = -19.7458 Energy for replicate 6 = -19.5480 Energy for replicate 7 = -17.0370 Energy for replicate 8 = -18.0089 Energy for replicate 9 = -19.2890 Energy for replicate 10 = -12.9633 Energy for replicate 11 = -14.8317 Energy for replicate 12 = -12.2776 Energy for replicate 13 = -14.2594 Energy for replicate 14 = -16.6416 Energy for replicate 15 = -16.2066 Energy for replicate 16 = -13.1053 Energy for replicate 17 = -17.3344 Energy for replicate 18 = -16.5043 Energy for replicate 19 = -12.7341 Energy for replicate 20 = -9.6750 Energy for replicate 21 = -16.1580 Energy for replicate 22 = -17.9804 Energy for replicate 23 = -17.3038 Energy for replicate 24 = -19.3840 Energy for replicate 25 = -18.7795 Energy for replicate 26 = -20.7896 Energy for replicate 27 = -19.9820 Energy for replicate 28 = -17.2225 Energy for replicate 29 = -16.5088 Energy for replicate 30 = -32.4029 Total Energy of replicates = -536.4394 NEB RMS = 19.042924 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 23500 TIME(PS) = 443.500 TEMP(K) = 225.77 PRESS = 0.0 Etot = -100.6427 EKtot = 444.1714 EPtot = -544.8141 BOND = 167.4874 ANGLE = 246.7765 DIHED = 332.7016 1-4 NB = 75.1172 1-4 EEL = 1297.2457 VDWAALS = -31.8757 EELEC = -2107.6438 EGB = -524.6230 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -20.0688 Energy for replicate 3 = -15.3671 Energy for replicate 4 = -20.5119 Energy for replicate 5 = -13.9521 Energy for replicate 6 = -19.1401 Energy for replicate 7 = -20.6998 Energy for replicate 8 = -17.0427 Energy for replicate 9 = -11.8147 Energy for replicate 10 = -21.5344 Energy for replicate 11 = -13.7944 Energy for replicate 12 = -14.0404 Energy for replicate 13 = -16.5855 Energy for replicate 14 = -11.9806 Energy for replicate 15 = -14.9263 Energy for replicate 16 = -11.6326 Energy for replicate 17 = -16.6861 Energy for replicate 18 = -15.9124 Energy for replicate 19 = -14.9782 Energy for replicate 20 = -20.5605 Energy for replicate 21 = -16.3561 Energy for replicate 22 = -16.2387 Energy for replicate 23 = -17.8487 Energy for replicate 24 = -20.6475 Energy for replicate 25 = -15.4792 Energy for replicate 26 = -18.8280 Energy for replicate 27 = -20.7706 Energy for replicate 28 = -22.1088 Energy for replicate 29 = -19.1397 Energy for replicate 30 = -32.4029 Total Energy of replicates = -544.8141 NEB RMS = 18.496294 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 24000 TIME(PS) = 444.000 TEMP(K) = 225.70 PRESS = 0.0 Etot = -112.6232 EKtot = 444.0265 EPtot = -556.6497 BOND = 152.2558 ANGLE = 246.6124 DIHED = 328.0143 1-4 NB = 80.8667 1-4 EEL = 1305.5952 VDWAALS = -31.0793 EELEC = -2118.5270 EGB = -520.3877 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -18.8026 Energy for replicate 3 = -22.3265 Energy for replicate 4 = -21.2113 Energy for replicate 5 = -20.0816 Energy for replicate 6 = -17.4387 Energy for replicate 7 = -14.6662 Energy for replicate 8 = -15.9844 Energy for replicate 9 = -14.7121 Energy for replicate 10 = -18.2350 Energy for replicate 11 = -14.1791 Energy for replicate 12 = -13.2781 Energy for replicate 13 = -14.6871 Energy for replicate 14 = -13.1723 Energy for replicate 15 = -11.1845 Energy for replicate 16 = -17.7970 Energy for replicate 17 = -19.4936 Energy for replicate 18 = -16.6135 Energy for replicate 19 = -12.1976 Energy for replicate 20 = -18.3114 Energy for replicate 21 = -18.0184 Energy for replicate 22 = -22.3251 Energy for replicate 23 = -18.1097 Energy for replicate 24 = -18.9038 Energy for replicate 25 = -20.7786 Energy for replicate 26 = -15.9234 Energy for replicate 27 = -22.6563 Energy for replicate 28 = -19.6807 Energy for replicate 29 = -19.7130 Energy for replicate 30 = -32.4029 Total Energy of replicates = -556.6497 NEB RMS = 17.810396 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 24500 TIME(PS) = 444.500 TEMP(K) = 229.85 PRESS = 0.0 Etot = -115.5201 EKtot = 452.1890 EPtot = -567.7091 BOND = 161.2339 ANGLE = 231.7456 DIHED = 330.5957 1-4 NB = 73.7665 1-4 EEL = 1292.3135 VDWAALS = -36.2319 EELEC = -2103.4089 EGB = -517.7234 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -22.5072 Energy for replicate 3 = -21.9137 Energy for replicate 4 = -21.2479 Energy for replicate 5 = -20.6976 Energy for replicate 6 = -21.0166 Energy for replicate 7 = -19.3347 Energy for replicate 8 = -14.8791 Energy for replicate 9 = -16.7835 Energy for replicate 10 = -14.8880 Energy for replicate 11 = -13.8792 Energy for replicate 12 = -12.0876 Energy for replicate 13 = -14.4250 Energy for replicate 14 = -16.5220 Energy for replicate 15 = -15.6158 Energy for replicate 16 = -17.9145 Energy for replicate 17 = -16.4218 Energy for replicate 18 = -12.8328 Energy for replicate 19 = -19.2690 Energy for replicate 20 = -15.0968 Energy for replicate 21 = -18.1116 Energy for replicate 22 = -17.2593 Energy for replicate 23 = -20.8441 Energy for replicate 24 = -18.6796 Energy for replicate 25 = -21.6685 Energy for replicate 26 = -19.5797 Energy for replicate 27 = -24.3906 Energy for replicate 28 = -16.5854 Energy for replicate 29 = -17.0894 Energy for replicate 30 = -32.4029 Total Energy of replicates = -567.7091 NEB RMS = 18.028965 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 25000 TIME(PS) = 445.000 TEMP(K) = 217.07 PRESS = 0.0 Etot = -156.1188 EKtot = 427.0403 EPtot = -583.1591 BOND = 144.4261 ANGLE = 223.6907 DIHED = 327.7929 1-4 NB = 79.5677 1-4 EEL = 1311.9924 VDWAALS = -31.0221 EELEC = -2125.4467 EGB = -514.1601 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -23.5869 Energy for replicate 3 = -22.9877 Energy for replicate 4 = -23.4143 Energy for replicate 5 = -22.5585 Energy for replicate 6 = -23.0199 Energy for replicate 7 = -22.3015 Energy for replicate 8 = -13.9231 Energy for replicate 9 = -14.6967 Energy for replicate 10 = -16.3397 Energy for replicate 11 = -15.8634 Energy for replicate 12 = -11.0197 Energy for replicate 13 = -14.9103 Energy for replicate 14 = -16.1079 Energy for replicate 15 = -13.2128 Energy for replicate 16 = -18.8301 Energy for replicate 17 = -21.1063 Energy for replicate 18 = -19.8980 Energy for replicate 19 = -16.9247 Energy for replicate 20 = -22.1671 Energy for replicate 21 = -20.4239 Energy for replicate 22 = -12.6959 Energy for replicate 23 = -15.2662 Energy for replicate 24 = -17.5861 Energy for replicate 25 = -18.0436 Energy for replicate 26 = -20.7730 Energy for replicate 27 = -22.7764 Energy for replicate 28 = -18.8861 Energy for replicate 29 = -17.6710 Energy for replicate 30 = -32.4029 Total Energy of replicates = -583.1591 NEB RMS = 17.888239 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 25500 TIME(PS) = 445.500 TEMP(K) = 218.80 PRESS = 0.0 Etot = -140.1927 EKtot = 430.4478 EPtot = -570.6405 BOND = 149.7516 ANGLE = 227.9220 DIHED = 324.3220 1-4 NB = 78.5395 1-4 EEL = 1313.7211 VDWAALS = -28.9724 EELEC = -2114.5991 EGB = -521.3254 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -23.4082 Energy for replicate 3 = -24.8192 Energy for replicate 4 = -19.1919 Energy for replicate 5 = -19.9673 Energy for replicate 6 = -18.6128 Energy for replicate 7 = -15.5860 Energy for replicate 8 = -16.9439 Energy for replicate 9 = -17.1686 Energy for replicate 10 = -11.6739 Energy for replicate 11 = -14.9109 Energy for replicate 12 = -15.8858 Energy for replicate 13 = -14.3450 Energy for replicate 14 = -12.4487 Energy for replicate 15 = -18.1420 Energy for replicate 16 = -17.9391 Energy for replicate 17 = -18.3256 Energy for replicate 18 = -20.2515 Energy for replicate 19 = -18.7525 Energy for replicate 20 = -15.9892 Energy for replicate 21 = -14.4190 Energy for replicate 22 = -19.6153 Energy for replicate 23 = -18.9225 Energy for replicate 24 = -19.7005 Energy for replicate 25 = -15.4647 Energy for replicate 26 = -22.7051 Energy for replicate 27 = -19.3023 Energy for replicate 28 = -20.9193 Energy for replicate 29 = -19.0612 Energy for replicate 30 = -32.4029 Total Energy of replicates = -570.6405 NEB RMS = 17.863988 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 26000 TIME(PS) = 446.000 TEMP(K) = 220.41 PRESS = 0.0 Etot = -141.9399 EKtot = 433.6150 EPtot = -575.5549 BOND = 144.3954 ANGLE = 227.9992 DIHED = 332.6904 1-4 NB = 78.0609 1-4 EEL = 1306.7083 VDWAALS = -31.2836 EELEC = -2115.9546 EGB = -518.1709 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -20.4341 Energy for replicate 3 = -17.9794 Energy for replicate 4 = -16.6621 Energy for replicate 5 = -22.6000 Energy for replicate 6 = -19.7907 Energy for replicate 7 = -19.1864 Energy for replicate 8 = -13.3913 Energy for replicate 9 = -11.9520 Energy for replicate 10 = -16.3679 Energy for replicate 11 = -17.3051 Energy for replicate 12 = -12.8619 Energy for replicate 13 = -15.0085 Energy for replicate 14 = -11.4476 Energy for replicate 15 = -16.4647 Energy for replicate 16 = -15.3355 Energy for replicate 17 = -17.0432 Energy for replicate 18 = -18.5952 Energy for replicate 19 = -15.1413 Energy for replicate 20 = -21.9939 Energy for replicate 21 = -22.6365 Energy for replicate 22 = -21.1994 Energy for replicate 23 = -14.1252 Energy for replicate 24 = -22.9264 Energy for replicate 25 = -22.3727 Energy for replicate 26 = -24.1692 Energy for replicate 27 = -22.1548 Energy for replicate 28 = -19.5312 Energy for replicate 29 = -20.7103 Energy for replicate 30 = -32.4029 Total Energy of replicates = -575.5549 NEB RMS = 17.340735 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 26500 TIME(PS) = 446.500 TEMP(K) = 214.26 PRESS = 0.0 Etot = -144.3557 EKtot = 421.5164 EPtot = -565.8721 BOND = 157.3432 ANGLE = 224.8717 DIHED = 333.3258 1-4 NB = 77.6341 1-4 EEL = 1305.0243 VDWAALS = -31.5983 EELEC = -2106.2626 EGB = -526.2102 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -20.1212 Energy for replicate 3 = -23.5684 Energy for replicate 4 = -21.8457 Energy for replicate 5 = -18.8645 Energy for replicate 6 = -18.7063 Energy for replicate 7 = -17.7253 Energy for replicate 8 = -20.3762 Energy for replicate 9 = -17.7205 Energy for replicate 10 = -12.9415 Energy for replicate 11 = -13.4578 Energy for replicate 12 = -4.2629 Energy for replicate 13 = -16.6187 Energy for replicate 14 = -15.8061 Energy for replicate 15 = -14.5136 Energy for replicate 16 = -14.3620 Energy for replicate 17 = -21.2205 Energy for replicate 18 = -18.9696 Energy for replicate 19 = -19.2567 Energy for replicate 20 = -12.1408 Energy for replicate 21 = -14.5587 Energy for replicate 22 = -19.7711 Energy for replicate 23 = -20.6743 Energy for replicate 24 = -21.5725 Energy for replicate 25 = -20.2704 Energy for replicate 26 = -23.8708 Energy for replicate 27 = -18.9217 Energy for replicate 28 = -21.5322 Energy for replicate 29 = -16.0539 Energy for replicate 30 = -32.4029 Total Energy of replicates = -565.8721 NEB RMS = 17.867307 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 27000 TIME(PS) = 447.000 TEMP(K) = 212.14 PRESS = 0.0 Etot = -129.5102 EKtot = 417.3562 EPtot = -546.8664 BOND = 142.9059 ANGLE = 243.2804 DIHED = 337.9270 1-4 NB = 81.7196 1-4 EEL = 1311.0832 VDWAALS = -29.3820 EELEC = -2114.3837 EGB = -520.0168 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -21.7961 Energy for replicate 3 = -17.7940 Energy for replicate 4 = -20.2425 Energy for replicate 5 = -19.8605 Energy for replicate 6 = -16.8946 Energy for replicate 7 = -16.4806 Energy for replicate 8 = -16.4101 Energy for replicate 9 = -14.8490 Energy for replicate 10 = -16.4129 Energy for replicate 11 = -8.6229 Energy for replicate 12 = -6.2681 Energy for replicate 13 = -15.2324 Energy for replicate 14 = -16.4711 Energy for replicate 15 = -12.9472 Energy for replicate 16 = -15.7734 Energy for replicate 17 = -13.7102 Energy for replicate 18 = -20.0911 Energy for replicate 19 = -20.9298 Energy for replicate 20 = -14.8695 Energy for replicate 21 = -20.3643 Energy for replicate 22 = -16.5147 Energy for replicate 23 = -17.2161 Energy for replicate 24 = -20.1921 Energy for replicate 25 = -20.3480 Energy for replicate 26 = -22.8840 Energy for replicate 27 = -19.8239 Energy for replicate 28 = -19.3960 Energy for replicate 29 = -18.3030 Energy for replicate 30 = -32.4029 Total Energy of replicates = -546.8664 NEB RMS = 17.570367 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 27500 TIME(PS) = 447.500 TEMP(K) = 212.85 PRESS = 0.0 Etot = -146.1935 EKtot = 418.7490 EPtot = -564.9425 BOND = 141.2705 ANGLE = 243.5422 DIHED = 330.6594 1-4 NB = 72.4184 1-4 EEL = 1308.5871 VDWAALS = -26.7373 EELEC = -2113.3795 EGB = -521.3035 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -17.8312 Energy for replicate 3 = -19.8686 Energy for replicate 4 = -20.9025 Energy for replicate 5 = -21.4148 Energy for replicate 6 = -18.2681 Energy for replicate 7 = -17.2639 Energy for replicate 8 = -17.0688 Energy for replicate 9 = -15.2111 Energy for replicate 10 = -10.8983 Energy for replicate 11 = -13.7098 Energy for replicate 12 = -15.3569 Energy for replicate 13 = -13.6148 Energy for replicate 14 = -14.7453 Energy for replicate 15 = -17.2338 Energy for replicate 16 = -17.8164 Energy for replicate 17 = -18.2821 Energy for replicate 18 = -17.8135 Energy for replicate 19 = -17.1852 Energy for replicate 20 = -20.3636 Energy for replicate 21 = -18.8279 Energy for replicate 22 = -19.3230 Energy for replicate 23 = -21.1248 Energy for replicate 24 = -22.1280 Energy for replicate 25 = -14.1098 Energy for replicate 26 = -18.0094 Energy for replicate 27 = -21.6560 Energy for replicate 28 = -16.0574 Energy for replicate 29 = -22.6892 Energy for replicate 30 = -32.4029 Total Energy of replicates = -564.9425 NEB RMS = 17.252316 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 28000 TIME(PS) = 448.000 TEMP(K) = 215.26 PRESS = 0.0 Etot = -138.2979 EKtot = 423.4834 EPtot = -561.7813 BOND = 149.3867 ANGLE = 233.2685 DIHED = 338.3075 1-4 NB = 77.0325 1-4 EEL = 1295.7417 VDWAALS = -30.2104 EELEC = -2106.0588 EGB = -519.2491 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -19.4167 Energy for replicate 3 = -19.0710 Energy for replicate 4 = -21.8492 Energy for replicate 5 = -16.0307 Energy for replicate 6 = -17.0595 Energy for replicate 7 = -16.9203 Energy for replicate 8 = -18.2545 Energy for replicate 9 = -16.9632 Energy for replicate 10 = -18.8629 Energy for replicate 11 = -17.5332 Energy for replicate 12 = -15.6867 Energy for replicate 13 = -9.7974 Energy for replicate 14 = -14.7857 Energy for replicate 15 = -15.7039 Energy for replicate 16 = -14.0914 Energy for replicate 17 = -16.0885 Energy for replicate 18 = -19.5664 Energy for replicate 19 = -17.2283 Energy for replicate 20 = -20.4720 Energy for replicate 21 = -14.8369 Energy for replicate 22 = -16.1474 Energy for replicate 23 = -21.6953 Energy for replicate 24 = -20.5856 Energy for replicate 25 = -24.4816 Energy for replicate 26 = -18.5909 Energy for replicate 27 = -16.0206 Energy for replicate 28 = -17.9224 Energy for replicate 29 = -19.9508 Energy for replicate 30 = -32.4029 Total Energy of replicates = -561.7813 NEB RMS = 17.650443 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 28500 TIME(PS) = 448.500 TEMP(K) = 205.56 PRESS = 0.0 Etot = -201.6136 EKtot = 404.4067 EPtot = -606.0203 BOND = 134.0057 ANGLE = 217.7405 DIHED = 328.8320 1-4 NB = 74.6956 1-4 EEL = 1302.0822 VDWAALS = -29.9828 EELEC = -2114.6593 EGB = -518.7343 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -23.6540 Energy for replicate 3 = -15.6952 Energy for replicate 4 = -21.5188 Energy for replicate 5 = -20.6290 Energy for replicate 6 = -16.4283 Energy for replicate 7 = -17.7024 Energy for replicate 8 = -18.3939 Energy for replicate 9 = -18.2358 Energy for replicate 10 = -19.4079 Energy for replicate 11 = -17.0469 Energy for replicate 12 = -20.5043 Energy for replicate 13 = -10.8649 Energy for replicate 14 = -15.9052 Energy for replicate 15 = -17.9393 Energy for replicate 16 = -17.3937 Energy for replicate 17 = -21.3537 Energy for replicate 18 = -19.2818 Energy for replicate 19 = -19.3152 Energy for replicate 20 = -21.4218 Energy for replicate 21 = -17.9846 Energy for replicate 22 = -24.1656 Energy for replicate 23 = -15.6637 Energy for replicate 24 = -22.4579 Energy for replicate 25 = -18.0682 Energy for replicate 26 = -23.8997 Energy for replicate 27 = -23.1622 Energy for replicate 28 = -20.2141 Energy for replicate 29 = -21.5436 Energy for replicate 30 = -32.4029 Total Energy of replicates = -606.0203 NEB RMS = 16.941911 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 29000 TIME(PS) = 449.000 TEMP(K) = 201.86 PRESS = 0.0 Etot = -176.6815 EKtot = 397.1152 EPtot = -573.7967 BOND = 150.0126 ANGLE = 233.2181 DIHED = 328.5881 1-4 NB = 71.8263 1-4 EEL = 1299.9316 VDWAALS = -30.1024 EELEC = -2102.6975 EGB = -524.5735 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -15.1304 Energy for replicate 3 = -18.8214 Energy for replicate 4 = -23.5592 Energy for replicate 5 = -21.3777 Energy for replicate 6 = -21.2898 Energy for replicate 7 = -20.4370 Energy for replicate 8 = -15.9334 Energy for replicate 9 = -8.8678 Energy for replicate 10 = -16.1699 Energy for replicate 11 = -14.4143 Energy for replicate 12 = -13.1304 Energy for replicate 13 = -13.2347 Energy for replicate 14 = -17.5875 Energy for replicate 15 = -15.1000 Energy for replicate 16 = -17.9879 Energy for replicate 17 = -18.8671 Energy for replicate 18 = -11.5909 Energy for replicate 19 = -22.0760 Energy for replicate 20 = -20.2265 Energy for replicate 21 = -15.7179 Energy for replicate 22 = -21.2784 Energy for replicate 23 = -23.0969 Energy for replicate 24 = -18.9054 Energy for replicate 25 = -20.4662 Energy for replicate 26 = -21.5612 Energy for replicate 27 = -12.8623 Energy for replicate 28 = -24.7054 Energy for replicate 29 = -23.2330 Energy for replicate 30 = -32.4029 Total Energy of replicates = -573.7967 NEB RMS = 18.042670 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 29500 TIME(PS) = 449.500 TEMP(K) = 209.00 PRESS = 0.0 Etot = -157.2720 EKtot = 411.1739 EPtot = -568.4460 BOND = 157.1281 ANGLE = 223.3041 DIHED = 332.4546 1-4 NB = 75.3948 1-4 EEL = 1297.1399 VDWAALS = -25.5189 EELEC = -2110.7561 EGB = -517.5925 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -21.6642 Energy for replicate 3 = -25.0102 Energy for replicate 4 = -21.9203 Energy for replicate 5 = -17.8925 Energy for replicate 6 = -17.0839 Energy for replicate 7 = -16.4392 Energy for replicate 8 = -16.4700 Energy for replicate 9 = -17.1013 Energy for replicate 10 = -11.9360 Energy for replicate 11 = -12.1073 Energy for replicate 12 = -10.7389 Energy for replicate 13 = -11.2161 Energy for replicate 14 = -15.5349 Energy for replicate 15 = -16.9456 Energy for replicate 16 = -18.7118 Energy for replicate 17 = -16.8605 Energy for replicate 18 = -20.0805 Energy for replicate 19 = -18.9849 Energy for replicate 20 = -19.8074 Energy for replicate 21 = -18.6167 Energy for replicate 22 = -21.5918 Energy for replicate 23 = -21.5781 Energy for replicate 24 = -15.2638 Energy for replicate 25 = -18.7622 Energy for replicate 26 = -22.3333 Energy for replicate 27 = -19.3977 Energy for replicate 28 = -19.1276 Energy for replicate 29 = -19.1008 Energy for replicate 30 = -32.4029 Total Energy of replicates = -568.4460 NEB RMS = 17.537142 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 30000 TIME(PS) = 450.000 TEMP(K) = 199.15 PRESS = 0.0 Etot = -202.4842 EKtot = 391.7855 EPtot = -594.2697 BOND = 133.4540 ANGLE = 211.2700 DIHED = 331.9764 1-4 NB = 79.2995 1-4 EEL = 1309.2961 VDWAALS = -23.6485 EELEC = -2114.0707 EGB = -521.8464 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -23.1993 Energy for replicate 3 = -21.6224 Energy for replicate 4 = -23.1196 Energy for replicate 5 = -17.5581 Energy for replicate 6 = -19.5000 Energy for replicate 7 = -17.6355 Energy for replicate 8 = -15.1289 Energy for replicate 9 = -20.4359 Energy for replicate 10 = -18.7587 Energy for replicate 11 = -15.7549 Energy for replicate 12 = -12.2112 Energy for replicate 13 = -17.5768 Energy for replicate 14 = -15.9679 Energy for replicate 15 = -14.7064 Energy for replicate 16 = -13.0605 Energy for replicate 17 = -15.2659 Energy for replicate 18 = -20.6247 Energy for replicate 19 = -20.2567 Energy for replicate 20 = -21.5892 Energy for replicate 21 = -18.0781 Energy for replicate 22 = -23.3341 Energy for replicate 23 = -19.2682 Energy for replicate 24 = -20.5215 Energy for replicate 25 = -20.6138 Energy for replicate 26 = -20.6780 Energy for replicate 27 = -20.6434 Energy for replicate 28 = -23.0011 Energy for replicate 29 = -17.9906 Energy for replicate 30 = -32.4029 Total Energy of replicates = -594.2697 NEB RMS = 16.847271 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 30500 TIME(PS) = 450.500 TEMP(K) = 201.36 PRESS = 0.0 Etot = -186.3104 EKtot = 396.1330 EPtot = -582.4434 BOND = 141.3460 ANGLE = 235.6531 DIHED = 329.3396 1-4 NB = 74.3477 1-4 EEL = 1289.2499 VDWAALS = -31.8717 EELEC = -2099.3030 EGB = -521.2048 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -21.5135 Energy for replicate 3 = -24.1963 Energy for replicate 4 = -16.3990 Energy for replicate 5 = -17.1483 Energy for replicate 6 = -15.3490 Energy for replicate 7 = -17.5401 Energy for replicate 8 = -17.1356 Energy for replicate 9 = -18.0104 Energy for replicate 10 = -15.8602 Energy for replicate 11 = -18.1174 Energy for replicate 12 = -12.4410 Energy for replicate 13 = -16.1776 Energy for replicate 14 = -15.7723 Energy for replicate 15 = -16.2815 Energy for replicate 16 = -20.5563 Energy for replicate 17 = -20.0652 Energy for replicate 18 = -16.4189 Energy for replicate 19 = -16.5389 Energy for replicate 20 = -16.1677 Energy for replicate 21 = -17.4684 Energy for replicate 22 = -22.6933 Energy for replicate 23 = -20.1067 Energy for replicate 24 = -16.5588 Energy for replicate 25 = -21.6532 Energy for replicate 26 = -20.3097 Energy for replicate 27 = -21.4820 Energy for replicate 28 = -24.4631 Energy for replicate 29 = -19.8509 Energy for replicate 30 = -32.4029 Total Energy of replicates = -582.4434 NEB RMS = 17.152305 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 31000 TIME(PS) = 451.000 TEMP(K) = 200.17 PRESS = 0.0 Etot = -188.3946 EKtot = 393.7922 EPtot = -582.1867 BOND = 156.3014 ANGLE = 214.6817 DIHED = 328.8813 1-4 NB = 77.6252 1-4 EEL = 1297.1819 VDWAALS = -27.3711 EELEC = -2105.1116 EGB = -524.3755 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -23.9325 Energy for replicate 3 = -22.7184 Energy for replicate 4 = -16.2383 Energy for replicate 5 = -21.4644 Energy for replicate 6 = -18.4658 Energy for replicate 7 = -15.3159 Energy for replicate 8 = -14.4691 Energy for replicate 9 = -16.5575 Energy for replicate 10 = -15.1255 Energy for replicate 11 = -18.1894 Energy for replicate 12 = -15.5841 Energy for replicate 13 = -14.1130 Energy for replicate 14 = -16.1468 Energy for replicate 15 = -16.3610 Energy for replicate 16 = -18.5141 Energy for replicate 17 = -16.7568 Energy for replicate 18 = -19.