------------------------------------------------------- Amber 9 SANDER 2006 ------------------------------------------------------- | Run on 04/20/2006 at 12:03:22 [-O]verwriting output File Assignments: | MDIN: md-ala-neb_anneal.in | MDOUT: md-ala-neb_anneal.out |INPCRD: md-ala-neb_300K_equil.rst | PARM: neb.prmtop |RESTRT: md-ala-neb_anneal.rst | REFC: refc | MDVEL: mdvel | MDEN: mden | MDCRD: md-ala-neb_anneal.mdcrd |MDINFO: mdinfo |INPDIP: inpdip |RSTDIP: rstdip Here is the input file: 300ps NEB ALA-ALA simulated annealing &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 = 600000, nscm= 0, dt = 0.0005, ntt = 3, gamma_ln=1000.0, temp0=300, ineb = 1,skmin = 50,skmax = 50, nmropt=1 / &wt type='TEMP0', istep1=0,istep2=100000, value1=300.0, value2=400.0 / &wt type='TEMP0', istep1=100001,istep2=200000, value1=400.0, value2=400.0 / &wt type='TEMP0', istep1=200001,istep2=300000, value1=400.0, value2=500.0 / &wt type='TEMP0', istep1=300001,istep2=400000, value1=500.0, value2=500.0 / &wt type='TEMP0', istep1=400001,istep2=500000, value1=500.0, value2=300.0 / &wt type='TEMP0', istep1=500001,istep2=600000, value1=300.0, value2=300.0 / &wt type='END' / -------------------------------------------------------------------------------- 1. RESOURCE USE: -------------------------------------------------------------------------------- | Flags: PIMD NATOM = 660 NTYPES = 7 NBONH = 360 MBONA = 270 NTHETH = 750 MTHETA = 330 NPHIH = 1260 MPHIA = 600 NHPARM = 0 NPARM = 1 NNB = 2970 NRES = 3 NBONA = 270 NTHETA = 330 NPHIA = 600 NUMBND = 16 NUMANG = 32 NPTRA = 40 NATYP = 7 NPHB = 0 IFBOX = 0 NMXRS = 300 IFCAP = 0 NEXTRA = 0 NCOPY = 30 | Memory Use Allocated | Real 72689 | Hollerith 3965 | Integer 48760 | Max Pairs 1 | nblistReal 0 | nblist Int 0 | Total 773 kbytes LES parameters were found 0 LES atom pairs require adjustment | Duplicated 0 dihedrals | Duplicated 0 dihedrals -------------------------------------------------------------------------------- 2. CONTROL DATA FOR THE RUN -------------------------------------------------------------------------------- General flags: imin = 0, nmropt = 1 Nature and format of input: ntx = 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 = 600000, nscm = 999999999, nrespa = 1 t = 0.00000, dt = 0.00050, vlimit = 20.00000 Langevin dynamics temperature regulation: ig = 71277 temp0 = 300.00000, tempi = 0.00000, gamma_ln=1000.00000 NMR refinement options: iscale = 0, noeskp = 1, ipnlty = 1, mxsub = 1 scalm = 100.00000, pencut = 0.10000, tausw = 0.10000 | INFO: Old style inpcrd file read -------------------------------------------------------------------------------- 3. ATOMIC COORDINATES AND VELOCITIES -------------------------------------------------------------------------------- begin time read from input coords = 120.000 ps Begin reading energy term weight changes/NMR restraints WEIGHT CHANGES: TEMP0 0 100000 300.000000 400.000000 0 0 TEMP0 100001 200000 400.000000 400.000000 0 0 TEMP0 200001 300000 400.000000 500.000000 0 0 TEMP0 300001 400000 500.000000 500.000000 0 0 TEMP0 400001 500000 500.000000 300.000000 0 0 TEMP0 500001 600000 300.000000 300.000000 0 0 RESTRAINTS: ** No restraint defined ** Done reading weight changes/NMR restraints Number of triangulated 3-point waters found: 0 -------------------------------------------------------------------------------- 4. RESULTS -------------------------------------------------------------------------------- THIS IS A PIMD RUN PIMD parameters: propagator & thermostat = Langevin (BBK) number of beads = 30 number of classical atoms = 22 temperature (Kelvin) = 300.00 # degrees of freedom in non-LES region: 1980. # degrees of freedom in LES region: 0. NSTEP = 500 TIME(PS) = 120.250 TEMP(K) = 296.94 PRESS = 0.0 Etot = 120.0762 EKtot = 584.1782 EPtot = -464.1020 BOND = 192.1084 ANGLE = 274.2198 DIHED = 338.2057 1-4 NB = 83.3432 1-4 EEL = 1315.8862 VDWAALS = -26.9714 EELEC = -2104.7894 EGB = -536.1045 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -19.9925 Energy for replicate 3 = -13.3797 Energy for replicate 4 = -16.3325 Energy for replicate 5 = -11.9440 Energy for replicate 6 = -16.4129 Energy for replicate 7 = -16.4175 Energy for replicate 8 = -15.7077 Energy for replicate 9 = -14.7279 Energy for replicate 10 = -13.5014 Energy for replicate 11 = -12.1002 Energy for replicate 12 = -12.9273 Energy for replicate 13 = -14.1221 Energy for replicate 14 = -13.8073 Energy for replicate 15 = -9.0663 Energy for replicate 16 = -9.8611 Energy for replicate 17 = -10.6629 Energy for replicate 18 = -14.4830 Energy for replicate 19 = -13.0306 Energy for replicate 20 = -13.6740 Energy for replicate 21 = -14.1077 Energy for replicate 22 = -13.5053 Energy for replicate 23 = -12.4982 Energy for replicate 24 = -18.1726 Energy for replicate 25 = -16.2939 Energy for replicate 26 = -16.2393 Energy for replicate 27 = -15.8469 Energy for replicate 28 = -12.5837 Energy for replicate 29 = -16.5354 Energy for replicate 30 = -32.4029 Total Energy of replicates = -464.1020 NEB RMS = 20.687198 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 1000 TIME(PS) = 120.500 TEMP(K) = 289.20 PRESS = 0.0 Etot = 106.0952 EKtot = 568.9502 EPtot = -462.8550 BOND = 198.5913 ANGLE = 279.4912 DIHED = 335.1534 1-4 NB = 81.3967 1-4 EEL = 1297.0990 VDWAALS = -27.4775 EELEC = -2090.8371 EGB = -536.2719 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -14.9538 Energy for replicate 3 = -19.0459 Energy for replicate 4 = -11.5806 Energy for replicate 5 = -17.9317 Energy for replicate 6 = -20.9303 Energy for replicate 7 = -13.7488 Energy for replicate 8 = -18.7857 Energy for replicate 9 = -14.8682 Energy for replicate 10 = -19.8290 Energy for replicate 11 = -10.1939 Energy for replicate 12 = -12.3796 Energy for replicate 13 = -9.9912 Energy for replicate 14 = -10.0493 Energy for replicate 15 = -8.2242 Energy for replicate 16 = -8.5016 Energy for replicate 17 = -10.8612 Energy for replicate 18 = -14.8075 Energy for replicate 19 = -11.4731 Energy for replicate 20 = -13.1112 Energy for replicate 21 = -13.0919 Energy for replicate 22 = -14.0967 Energy for replicate 23 = -10.5659 Energy for replicate 24 = -16.9478 Energy for replicate 25 = -19.0336 Energy for replicate 26 = -17.8408 Energy for replicate 27 = -12.6558 Energy for replicate 28 = -12.7536 Energy for replicate 29 = -18.4341 Energy for replicate 30 = -32.4029 Total Energy of replicates = -462.8550 NEB RMS = 21.010311 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 1500 TIME(PS) = 120.750 TEMP(K) = 298.10 PRESS = 0.0 Etot = 132.4489 EKtot = 586.4567 EPtot = -454.0077 BOND = 197.1041 ANGLE = 289.3124 DIHED = 342.7659 1-4 NB = 82.7390 1-4 EEL = 1297.4295 VDWAALS = -28.1631 EELEC = -2106.6204 EGB = -528.5753 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -12.4018 Energy for replicate 3 = -17.7673 Energy for replicate 4 = -18.2326 Energy for replicate 5 = -6.0015 Energy for replicate 6 = -14.9688 Energy for replicate 7 = -17.5215 Energy for replicate 8 = -17.4461 Energy for replicate 9 = -15.9819 Energy for replicate 10 = -14.0910 Energy for replicate 11 = -14.2671 Energy for replicate 12 = -9.4899 Energy for replicate 13 = -6.8917 Energy for replicate 14 = -13.9976 Energy for replicate 15 = -14.2365 Energy for replicate 16 = -8.7858 Energy for replicate 17 = -13.1062 Energy for replicate 18 = -9.6410 Energy for replicate 19 = -12.7777 Energy for replicate 20 = -15.8078 Energy for replicate 21 = -10.0001 Energy for replicate 22 = -8.8025 Energy for replicate 23 = -17.3757 Energy for replicate 24 = -18.9176 Energy for replicate 25 = -16.9951 Energy for replicate 26 = -15.6908 Energy for replicate 27 = -19.5100 Energy for replicate 28 = -11.4452 Energy for replicate 29 = -15.6888 Energy for replicate 30 = -32.4029 Total Energy of replicates = -454.0077 NEB RMS = 20.403621 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 2000 TIME(PS) = 121.000 TEMP(K) = 291.43 PRESS = 0.0 Etot = 109.4055 EKtot = 573.3336 EPtot = -463.9282 BOND = 176.2981 ANGLE = 299.4420 DIHED = 336.3953 1-4 NB = 81.5693 1-4 EEL = 1305.0230 VDWAALS = -25.7500 EELEC = -2110.5294 EGB = -526.3764 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -18.8143 Energy for replicate 3 = -18.3086 Energy for replicate 4 = -12.4037 Energy for replicate 5 = -20.5587 Energy for replicate 6 = -19.7176 Energy for replicate 7 = -17.6555 Energy for replicate 8 = -12.4265 Energy for replicate 9 = -16.1939 Energy for replicate 10 = -7.5002 Energy for replicate 11 = -14.9760 Energy for replicate 12 = -9.7029 Energy for replicate 13 = -8.5795 Energy for replicate 14 = -9.4181 Energy for replicate 15 = -8.3992 Energy for replicate 16 = -7.3637 Energy for replicate 17 = -11.5593 Energy for replicate 18 = -14.3182 Energy for replicate 19 = -17.2810 Energy for replicate 20 = -11.6656 Energy for replicate 21 = -13.1022 Energy for replicate 22 = -11.5399 Energy for replicate 23 = -15.5667 Energy for replicate 24 = -18.8493 Energy for replicate 25 = -17.3608 Energy for replicate 26 = -13.7569 Energy for replicate 27 = -14.1731 Energy for replicate 28 = -16.2954 Energy for replicate 29 = -20.2731 Energy for replicate 30 = -32.4029 Total Energy of replicates = -463.9282 NEB RMS = 20.250939 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 2500 TIME(PS) = 121.250 TEMP(K) = 309.64 PRESS = 0.0 Etot = 129.1565 EKtot = 609.1598 EPtot = -480.0033 BOND = 187.7701 ANGLE = 268.7069 DIHED = 339.7132 1-4 NB = 81.4007 1-4 EEL = 1307.8454 VDWAALS = -26.9574 EELEC = -2105.7547 EGB = -532.7275 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -18.5695 Energy for replicate 3 = -17.6759 Energy for replicate 4 = -17.1052 Energy for replicate 5 = -20.2206 Energy for replicate 6 = -16.1238 Energy for replicate 7 = -16.1986 Energy for replicate 8 = -15.2453 Energy for replicate 9 = -12.5544 Energy for replicate 10 = -11.7611 Energy for replicate 11 = -10.1411 Energy for replicate 12 = -11.7309 Energy for replicate 13 = -11.0191 Energy for replicate 14 = -16.5579 Energy for replicate 15 = -9.6608 Energy for replicate 16 = -14.2429 Energy for replicate 17 = -10.7992 Energy for replicate 18 = -15.1018 Energy for replicate 19 = -14.6962 Energy for replicate 20 = -14.7061 Energy for replicate 21 = -10.0406 Energy for replicate 22 = -15.9335 Energy for replicate 23 = -13.2200 Energy for replicate 24 = -18.4282 Energy for replicate 25 = -17.9477 Energy for replicate 26 = -14.5409 Energy for replicate 27 = -14.6092 Energy for replicate 28 = -17.7979 Energy for replicate 29 = -17.2068 Energy for replicate 30 = -32.4029 Total Energy of replicates = -480.0033 NEB RMS = 20.501370 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 3000 TIME(PS) = 121.500 TEMP(K) = 294.37 PRESS = 0.0 Etot = 119.1471 EKtot = 579.1103 EPtot = -459.9632 BOND = 197.8732 ANGLE = 291.4082 DIHED = 327.7427 1-4 NB = 82.7180 1-4 EEL = 1307.7674 VDWAALS = -26.3771 EELEC = -2107.9306 EGB = -533.1650 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -17.4102 Energy for replicate 3 = -14.6636 Energy for replicate 4 = -12.4607 Energy for replicate 5 = -17.4881 Energy for replicate 6 = -14.6103 Energy for replicate 7 = -16.3529 Energy for replicate 8 = -20.0607 Energy for replicate 9 = -15.3011 Energy for replicate 10 = -14.6733 Energy for replicate 11 = -13.4973 Energy for replicate 12 = -10.8284 Energy for replicate 13 = -16.5296 Energy for replicate 14 = -15.1263 Energy for replicate 15 = -12.9702 Energy for replicate 16 = -8.0748 Energy for replicate 17 = -5.5995 Energy for replicate 18 = -12.4927 Energy for replicate 19 = -0.1166 Energy for replicate 20 = -13.7987 Energy for replicate 21 = -17.5830 Energy for replicate 22 = -17.1200 Energy for replicate 23 = -12.5020 Energy for replicate 24 = -17.0689 Energy for replicate 25 = -15.8940 Energy for replicate 26 = -16.8256 Energy for replicate 27 = -15.6837 Energy for replicate 28 = -16.2004 Energy for replicate 29 = -12.8627 Energy for replicate 30 = -32.4029 Total Energy of replicates = -459.9632 NEB RMS = 20.906053 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 3500 TIME(PS) = 121.750 TEMP(K) = 301.91 PRESS = 0.0 Etot = 126.4901 EKtot = 593.9490 EPtot = -467.4589 BOND = 184.4742 ANGLE = 287.9447 DIHED = 347.1382 1-4 NB = 78.7970 1-4 EEL = 1299.4295 VDWAALS = -33.3997 EELEC = -2101.5281 EGB = -530.3146 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -14.6630 Energy for replicate 3 = -16.0578 Energy for replicate 4 = -18.1696 Energy for replicate 5 = -18.6666 Energy for replicate 6 = -13.2608 Energy for replicate 7 = -10.8747 Energy for replicate 8 = -16.7389 Energy for replicate 9 = -16.7538 Energy for replicate 10 = -9.1193 Energy for replicate 11 = -14.7164 Energy for replicate 12 = -12.5784 Energy for replicate 13 = -16.1011 Energy for replicate 14 = -10.0686 Energy for replicate 15 = -9.8029 Energy for replicate 16 = -15.2941 Energy for replicate 17 = -12.5521 Energy for replicate 18 = -16.5040 Energy for replicate 19 = -13.2785 Energy for replicate 20 = -15.1481 Energy for replicate 21 = -7.9213 Energy for replicate 22 = -16.7480 Energy for replicate 23 = -18.9824 Energy for replicate 24 = -11.5678 Energy for replicate 25 = -14.7312 Energy for replicate 26 = -11.0875 Energy for replicate 27 = -17.8882 Energy for replicate 28 = -12.0192 Energy for replicate 29 = -19.9967 Energy for replicate 30 = -32.4029 Total Energy of replicates = -467.4589 NEB RMS = 20.910597 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 4000 TIME(PS) = 122.000 TEMP(K) = 302.02 PRESS = 0.0 Etot = 132.5871 EKtot = 594.1723 EPtot = -461.5852 BOND = 190.5545 ANGLE = 289.5932 DIHED = 337.1700 1-4 NB = 76.0459 1-4 EEL = 1301.5574 VDWAALS = -25.5817 EELEC = -2100.1305 EGB = -530.7940 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -18.2586 Energy for replicate 3 = -17.0372 Energy for replicate 4 = -19.1466 Energy for replicate 5 = -15.1545 Energy for replicate 6 = -14.9621 Energy for replicate 7 = -20.6120 Energy for replicate 8 = -18.2876 Energy for replicate 9 = -14.4418 Energy for replicate 10 = -8.9318 Energy for replicate 11 = -11.2530 Energy for replicate 12 = -11.1804 Energy for replicate 13 = -11.0469 Energy for replicate 14 = -11.4795 Energy for replicate 15 = -11.8613 Energy for replicate 16 = -7.4894 Energy for replicate 17 = -13.0304 Energy for replicate 18 = -11.3626 Energy for replicate 19 = -8.8196 Energy for replicate 20 = -13.4889 Energy for replicate 21 = -15.9375 Energy for replicate 22 = -14.8265 Energy for replicate 23 = -19.4130 Energy for replicate 24 = -12.6472 Energy for replicate 25 = -12.8301 Energy for replicate 26 = -17.8402 Energy for replicate 27 = -17.3702 Energy for replicate 28 = -16.4785 Energy for replicate 29 = -10.2294 Energy for replicate 30 = -32.4029 Total Energy of replicates = -461.5852 NEB RMS = 20.069300 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 4500 TIME(PS) = 122.250 TEMP(K) = 300.46 PRESS = 0.0 Etot = 132.4002 EKtot = 591.1044 EPtot = -458.7042 BOND = 203.0768 ANGLE = 293.7495 DIHED = 329.7039 1-4 NB = 79.7845 1-4 EEL = 1292.6275 VDWAALS = -34.1059 EELEC = -2093.6581 EGB = -529.8823 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -18.1844 Energy for replicate 3 = -14.8371 Energy for replicate 4 = -22.4043 Energy for replicate 5 = -14.2994 Energy for replicate 6 = -18.2720 Energy for replicate 7 = -14.7782 Energy for replicate 8 = -20.7785 Energy for replicate 9 = -13.9305 Energy for replicate 10 = -9.6220 Energy for replicate 11 = -8.9148 Energy for replicate 12 = -13.2586 Energy for replicate 13 = -10.7423 Energy for replicate 14 = -12.0060 Energy for replicate 15 = -9.6763 Energy for replicate 16 = -16.1505 Energy for replicate 17 = -9.8132 Energy for replicate 18 = -16.2890 Energy for replicate 19 = -16.5472 Energy for replicate 20 = -15.7930 Energy for replicate 21 = -13.3875 Energy for replicate 22 = -15.8056 Energy for replicate 23 = -14.8212 Energy for replicate 24 = -11.2152 Energy for replicate 25 = -9.0126 Energy for replicate 26 = -17.6856 Energy for replicate 27 = -13.5029 Energy for replicate 28 = -13.5077 Energy for replicate 29 = -7.3006 Energy for replicate 30 = -32.4029 Total Energy of replicates = -458.7042 NEB RMS = 20.968050 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 5000 TIME(PS) = 122.500 TEMP(K) = 319.17 PRESS = 0.0 Etot = 167.2411 EKtot = 627.9002 EPtot = -460.6591 BOND = 204.5142 ANGLE = 289.9162 DIHED = 332.4869 1-4 NB = 77.5152 1-4 EEL = 1292.3508 VDWAALS = -30.9266 EELEC = -2101.9493 EGB = -524.5666 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -18.3248 Energy for replicate 3 = -20.5730 Energy for replicate 4 = -18.7295 Energy for replicate 5 = -15.1526 Energy for replicate 6 = -14.5145 Energy for replicate 7 = -18.9157 Energy for replicate 8 = -15.6767 Energy for replicate 9 = -13.6664 Energy for replicate 10 = -8.3039 Energy for replicate 11 = -16.1455 Energy for replicate 12 = -12.0784 Energy for replicate 13 = -13.8462 Energy for replicate 14 = -4.1023 Energy for replicate 15 = -11.2291 Energy for replicate 16 = -14.7784 Energy for replicate 17 = -10.7351 Energy for replicate 18 = -10.5410 Energy for replicate 19 = -13.5227 Energy for replicate 20 = -12.2526 Energy for replicate 21 = -14.2289 Energy for replicate 22 = -14.4885 Energy for replicate 23 = -14.8615 Energy for replicate 24 = -15.1532 Energy for replicate 25 = -14.1040 Energy for replicate 26 = -16.9337 Energy for replicate 27 = -14.4260 Energy for replicate 28 = -11.5341 Energy for replicate 29 = -15.6724 Energy for replicate 30 = -32.4029 Total Energy of replicates = -460.6591 NEB RMS = 21.142077 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 5500 TIME(PS) = 122.750 TEMP(K) = 311.58 PRESS = 0.0 Etot = 123.1637 EKtot = 612.9871 EPtot = -489.8234 BOND = 188.6718 ANGLE = 276.6552 DIHED = 327.8628 1-4 NB = 78.6222 1-4 EEL = 1297.7315 VDWAALS = -32.1142 EELEC = -2095.9792 EGB = -531.2736 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -16.3220 Energy for replicate 3 = -16.8807 Energy for replicate 4 = -19.7731 Energy for replicate 5 = -19.3339 Energy for replicate 6 = -15.0724 Energy for replicate 7 = -21.0430 Energy for replicate 8 = -16.2827 Energy for replicate 9 = -11.5222 Energy for replicate 10 = -19.9626 Energy for replicate 11 = -10.7200 Energy for replicate 12 = -14.9006 Energy for replicate 13 = -5.4926 Energy for replicate 14 = -12.2249 Energy for replicate 15 = -16.8405 Energy for replicate 16 = -11.0238 Energy for replicate 17 = -14.9161 Energy for replicate 18 = -14.2895 Energy for replicate 19 = -9.9165 Energy for replicate 20 = -14.4037 Energy for replicate 21 = -18.4117 Energy for replicate 22 = -17.4934 Energy for replicate 23 = -19.8574 Energy for replicate 24 = -13.1904 Energy for replicate 25 = -11.7845 Energy for replicate 26 = -17.2171 Energy for replicate 27 = -15.0852 Energy for replicate 28 = -11.0042 Energy for replicate 29 = -18.6906 Energy for replicate 30 = -32.4029 Total Energy of replicates = -489.8234 NEB RMS = 20.010281 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 6000 TIME(PS) = 123.000 TEMP(K) = 307.32 PRESS = 0.0 Etot = 154.2741 EKtot = 604.6065 EPtot = -450.3324 BOND = 186.9626 ANGLE = 307.8208 DIHED = 333.4618 1-4 NB = 82.7396 1-4 EEL = 1301.6809 VDWAALS = -32.9699 EELEC = -2103.6385 EGB = -526.3896 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -20.8143 Energy for replicate 3 = -18.4426 Energy for replicate 4 = -14.2382 Energy for replicate 5 = -12.3788 Energy for replicate 6 = -16.3941 Energy for replicate 7 = -21.7776 Energy for replicate 8 = -14.0875 Energy for replicate 9 = -16.3006 Energy for replicate 10 = -8.2871 Energy for replicate 11 = -11.9408 Energy for replicate 12 = -14.3813 Energy for replicate 13 = -8.5323 Energy for replicate 14 = -2.3811 Energy for replicate 15 = -11.5652 Energy for replicate 16 = -8.9445 Energy for replicate 17 = -12.8820 Energy for replicate 18 = -14.4401 Energy for replicate 19 = -14.5136 Energy for replicate 20 = -20.4804 Energy for replicate 21 = -11.0581 Energy for replicate 22 = -7.2271 Energy for replicate 23 = -18.4541 Energy for replicate 24 = -17.2452 Energy for replicate 25 = -16.1920 Energy for replicate 26 = -6.6432 Energy for replicate 27 = -14.8643 Energy for replicate 28 = -20.8114 Energy for replicate 29 = -8.8864 Energy for replicate 30 = -32.4029 Total Energy of replicates = -450.3324 NEB RMS = 20.932882 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 6500 TIME(PS) = 123.250 TEMP(K) = 297.70 PRESS = 0.0 Etot = 142.7021 EKtot = 585.6646 EPtot = -442.9625 BOND = 182.0138 ANGLE = 326.2477 DIHED = 332.1103 1-4 NB = 86.7450 1-4 EEL = 1293.0251 VDWAALS = -33.1613 EELEC = -2103.4806 EGB = -526.4624 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -19.9866 Energy for replicate 3 = -21.1430 Energy for replicate 4 = -21.5694 Energy for replicate 5 = -13.8608 Energy for replicate 6 = -13.7416 Energy for replicate 7 = -17.6717 Energy for replicate 8 = -13.4430 Energy for replicate 9 = -12.2239 Energy for replicate 10 = -9.8959 Energy for replicate 11 = -10.3865 Energy for replicate 12 = -6.6157 Energy for replicate 13 = -9.5622 Energy for replicate 14 = -14.7441 Energy for replicate 15 = -7.4292 Energy for replicate 16 = -9.0849 Energy for replicate 17 = -4.8883 Energy for replicate 18 = -9.9249 Energy for replicate 19 = -12.7266 Energy for replicate 20 = -13.3093 Energy for replicate 21 = -15.6115 Energy for replicate 22 = -19.1398 Energy for replicate 23 = -11.3593 Energy for replicate 24 = -13.0851 Energy for replicate 25 = -14.9106 Energy for replicate 26 = -12.7629 Energy for replicate 27 = -17.7942 Energy for replicate 28 = -15.2769 Energy for replicate 29 = -14.6464 Energy for replicate 30 = -32.4029 Total Energy of replicates = -442.9625 NEB RMS = 20.371458 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 7000 TIME(PS) = 123.500 TEMP(K) = 288.73 PRESS = 0.0 Etot = 111.0329 EKtot = 568.0313 EPtot = -456.9984 BOND = 194.1063 ANGLE = 299.2251 DIHED = 334.3120 1-4 NB = 80.1265 1-4 EEL = 1296.0763 VDWAALS = -32.3674 EELEC = -2107.2383 EGB = -521.2390 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -19.2072 Energy for replicate 3 = -22.1891 Energy for replicate 4 = -18.1286 Energy for replicate 5 = -21.1316 Energy for replicate 6 = -15.6765 Energy for replicate 7 = -18.2190 Energy for replicate 8 = -14.3567 Energy for replicate 9 = -16.1842 Energy for replicate 10 = -9.1868 Energy for replicate 11 = -6.7027 Energy for replicate 12 = -10.3063 Energy for replicate 13 = -4.8067 Energy for replicate 14 = -12.0539 Energy for replicate 15 = -12.1613 Energy for replicate 16 = -13.4180 Energy for replicate 17 = -12.5270 Energy for replicate 18 = -13.7488 Energy for replicate 19 = -11.7293 Energy for replicate 20 = -8.1297 Energy for replicate 21 = -8.8137 Energy for replicate 22 = -17.7822 Energy for replicate 23 = -16.2115 Energy for replicate 24 = -17.3531 Energy for replicate 25 = -16.4992 Energy for replicate 26 = -13.4311 Energy for replicate 27 = -10.8809 Energy for replicate 28 = -17.2293 Energy for replicate 29 = -12.7655 Energy for replicate 30 = -32.4029 Total Energy of replicates = -456.9984 NEB RMS = 20.733361 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 7500 TIME(PS) = 123.750 TEMP(K) = 315.66 PRESS = 0.0 Etot = 180.5713 EKtot = 620.9985 EPtot = -440.4273 BOND = 197.5530 ANGLE = 310.4138 DIHED = 332.4091 1-4 NB = 81.0357 1-4 EEL = 1285.7912 VDWAALS = -25.0123 EELEC = -2094.8146 EGB = -527.8033 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -23.3519 Energy for replicate 3 = -14.0404 Energy for replicate 4 = -15.7733 Energy for replicate 5 = -12.4304 Energy for replicate 6 = -21.2368 Energy for replicate 7 = -15.6621 Energy for replicate 8 = -18.4733 Energy for replicate 9 = -4.7289 Energy for replicate 10 = -12.1152 Energy for replicate 11 = -10.5381 Energy for replicate 12 = -7.7921 Energy for replicate 13 = -10.6885 Energy for replicate 14 = -7.1692 Energy for replicate 15 = -6.4159 Energy for replicate 16 = -6.3614 Energy for replicate 17 = -8.2995 Energy for replicate 18 = -10.2453 Energy for replicate 19 = -12.2343 Energy for replicate 20 = -6.8703 Energy for replicate 21 = -17.2901 Energy for replicate 22 = -13.8700 Energy for replicate 23 = -20.3057 Energy for replicate 24 = -14.0917 Energy for replicate 25 = -16.4009 Energy for replicate 26 = -19.9187 Energy for replicate 27 = -15.0608 Energy for replicate 28 = -16.5000 Energy for replicate 29 = -16.3945 Energy for replicate 30 = -32.4029 Total Energy of replicates = -440.4273 NEB RMS = 21.341637 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 8000 TIME(PS) = 124.000 TEMP(K) = 310.58 PRESS = 0.0 Etot = 153.9043 EKtot = 611.0063 EPtot = -457.1021 BOND = 201.9712 ANGLE = 304.0653 DIHED = 326.9919 1-4 NB = 78.3260 1-4 EEL = 1281.4427 VDWAALS = -28.6216 EELEC = -2093.0727 EGB = -528.2048 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -18.8844 Energy for replicate 3 = -15.8317 Energy for replicate 4 = -18.3433 Energy for replicate 5 = -17.9264 Energy for replicate 6 = -21.2276 Energy for replicate 7 = -14.2300 Energy for replicate 8 = -14.1152 Energy for replicate 9 = -17.3270 Energy for replicate 10 = -12.8096 Energy for replicate 11 = -13.1400 Energy for replicate 12 = -13.5994 Energy for replicate 13 = -11.0915 Energy for replicate 14 = -12.5431 Energy for replicate 15 = -12.1092 Energy for replicate 16 = -4.1100 Energy for replicate 17 = -13.0666 Energy for replicate 18 = -10.5228 Energy for replicate 19 = -14.6723 Energy for replicate 20 = -3.8241 Energy for replicate 21 = -12.8062 Energy for replicate 22 = -10.0657 Energy for replicate 23 = -13.2845 Energy for replicate 24 = -13.9620 Energy for replicate 25 = -14.5246 Energy for replicate 26 = -13.7906 Energy for replicate 27 = -12.9694 Energy for replicate 28 = -19.2863 Energy for replicate 29 = -20.8704 Energy for replicate 30 = -32.4029 Total Energy of replicates = -457.1021 NEB RMS = 21.194711 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 8500 TIME(PS) = 124.250 TEMP(K) = 310.37 PRESS = 0.0 Etot = 151.9725 EKtot = 610.5925 EPtot = -458.6200 BOND = 194.4716 ANGLE = 281.8566 DIHED = 339.8853 1-4 NB = 85.0099 1-4 EEL = 1301.3076 VDWAALS = -29.7733 EELEC = -2107.4849 EGB = -523.8928 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -15.1504 Energy for replicate 3 = -15.3338 Energy for replicate 4 = -19.6123 Energy for replicate 5 = -16.3596 Energy for replicate 6 = -18.9739 Energy for replicate 7 = -16.6131 Energy for replicate 8 = -14.9957 Energy for replicate 9 = -11.3381 Energy for replicate 10 = -17.1166 Energy for replicate 11 = -9.5161 Energy for replicate 12 = -13.8746 Energy for replicate 13 = -11.5754 Energy for replicate 14 = -8.1411 Energy for replicate 15 = -7.3713 Energy for replicate 16 = -11.3363 Energy for replicate 17 = -15.8278 Energy for replicate 18 = -16.1631 Energy for replicate 19 = -10.3930 Energy for replicate 20 = -8.7936 Energy for replicate 21 = -17.9870 Energy for replicate 22 = -12.8914 Energy for replicate 23 = -11.2663 Energy for replicate 24 = -14.4098 Energy for replicate 25 = -16.5179 Energy for replicate 26 = -16.3869 Energy for replicate 27 = -14.6548 Energy for replicate 28 = -13.7096 Energy for replicate 29 = -16.1421 Energy for replicate 30 = -32.4029 Total Energy of replicates = -458.6200 NEB RMS = 20.951978 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 9000 TIME(PS) = 124.500 TEMP(K) = 286.06 PRESS = 0.0 Etot = 94.5384 EKtot = 562.7679 EPtot = -468.2295 BOND = 194.5875 ANGLE = 282.1672 DIHED = 331.1513 1-4 NB = 86.3696 1-4 EEL = 1298.7559 VDWAALS = -29.5769 EELEC = -2103.7164 EGB = -527.9678 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -17.7384 Energy for replicate 3 = -19.2735 Energy for replicate 4 = -17.4714 Energy for replicate 5 = -11.7365 Energy for replicate 6 = -19.1449 Energy for replicate 7 = -16.3525 Energy for replicate 8 = -20.2235 Energy for replicate 9 = -16.3962 Energy for replicate 10 = -12.1550 Energy for replicate 11 = -14.4311 Energy for replicate 12 = -7.7211 Energy for replicate 13 = -13.6923 Energy for replicate 14 = -7.9725 Energy for replicate 15 = -9.8470 Energy for replicate 16 = -14.4618 Energy for replicate 17 = -12.9827 Energy for replicate 18 = -5.3108 Energy for replicate 19 = -15.4996 Energy for replicate 20 = -13.7945 Energy for replicate 21 = -16.2093 Energy for replicate 22 = -17.9707 Energy for replicate 23 = -9.8562 Energy for replicate 24 = -15.4588 Energy for replicate 25 = -14.9282 Energy for replicate 26 = -17.2428 Energy for replicate 27 = -9.6827 Energy for replicate 28 = -13.5888 Energy for replicate 29 = -20.9185 Energy for replicate 30 = -32.4029 Total Energy of replicates = -468.2295 NEB RMS = 20.780266 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 9500 TIME(PS) = 124.750 TEMP(K) = 313.05 PRESS = 0.0 Etot = 180.8314 EKtot = 615.8757 EPtot = -435.0444 BOND = 208.0751 ANGLE = 292.9546 DIHED = 334.8125 1-4 NB = 82.0606 1-4 EEL = 1303.2592 VDWAALS = -27.8778 EELEC = -2105.8892 EGB = -522.4394 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -14.9950 Energy for replicate 3 = -17.1334 Energy for replicate 4 = -16.9264 Energy for replicate 5 = -16.6726 Energy for replicate 6 = -17.0538 Energy for replicate 7 = -13.3306 Energy for replicate 8 = -15.1026 Energy for replicate 9 = -11.7430 Energy for replicate 10 = -12.4350 Energy for replicate 11 = -11.3940 Energy for replicate 12 = -9.1897 Energy for replicate 13 = -6.1623 Energy for replicate 14 = -6.2489 Energy for replicate 15 = -12.9712 Energy for replicate 16 = -10.5254 Energy for replicate 17 = -11.6390 Energy for replicate 18 = -14.1425 Energy for replicate 19 = -13.1344 Energy for replicate 20 = -12.8967 Energy for replicate 21 = -15.6298 Energy for replicate 22 = -15.8520 Energy for replicate 23 = -13.9647 Energy for replicate 24 = -16.3474 Energy for replicate 25 = -12.2404 Energy for replicate 26 = -13.9790 Energy for replicate 27 = -12.1835 Energy for replicate 28 = -9.6950 Energy for replicate 29 = -15.2879 Energy for replicate 30 = -32.4029 Total Energy of replicates = -435.0444 NEB RMS = 21.603860 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 10000 TIME(PS) = 125.000 TEMP(K) = 318.12 PRESS = 0.0 Etot = 184.6108 EKtot = 625.8363 EPtot = -441.2255 BOND = 204.2953 ANGLE = 302.0973 DIHED = 332.7397 1-4 NB = 77.9659 1-4 EEL = 1306.4320 VDWAALS = -29.5362 EELEC = -2104.1443 EGB = -531.0752 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -18.8389 Energy for replicate 3 = -15.8084 Energy for replicate 4 = -19.2596 Energy for replicate 5 = -16.6951 Energy for replicate 6 = -14.6899 Energy for replicate 7 = -12.9382 Energy for replicate 8 = -15.9972 Energy for replicate 9 = -12.7668 Energy for replicate 10 = -9.8904 Energy for replicate 11 = -13.8359 Energy for replicate 12 = -13.8272 Energy for replicate 13 = -10.0524 Energy for replicate 14 = -6.2184 Energy for replicate 15 = -12.3865 Energy for replicate 16 = -12.4524 Energy for replicate 17 = -12.7201 Energy for replicate 18 = -12.5479 Energy for replicate 19 = -16.6762 Energy for replicate 20 = -8.1842 Energy for replicate 21 = -12.0456 Energy for replicate 22 = -15.1030 Energy for replicate 23 = -17.8279 Energy for replicate 24 = -18.4693 Energy for replicate 25 = -15.1837 Energy for replicate 26 = -11.3162 Energy for replicate 27 = -12.1861 Energy for replicate 28 = -14.5926 Energy for replicate 29 = -2.5474 Energy for replicate 30 = -32.4029 Total Energy of replicates = -441.2255 NEB RMS = 20.652059 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 10500 TIME(PS) = 125.250 TEMP(K) = 297.15 PRESS = 0.0 Etot = 126.8652 EKtot = 584.5824 EPtot = -457.7173 BOND = 201.8330 ANGLE = 294.3616 DIHED = 334.2731 1-4 NB = 74.5124 1-4 EEL = 1294.9025 VDWAALS = -32.2619 EELEC = -2099.9625 EGB = -525.3755 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -13.3835 Energy for replicate 3 = -20.2188 Energy for replicate 4 = -16.9881 Energy for replicate 5 = -15.2791 Energy for replicate 6 = -16.1883 Energy for replicate 7 = -14.7683 Energy for replicate 8 = -10.3539 Energy for replicate 9 = -14.9672 Energy for replicate 10 = -14.4876 Energy for replicate 11 = -16.0434 Energy for replicate 12 = -14.1693 Energy for replicate 13 = -9.8368 Energy for replicate 14 = -5.7717 Energy for replicate 15 = -14.1104 Energy for replicate 16 = -7.3026 Energy for replicate 17 = -12.7568 Energy for replicate 18 = -13.5389 Energy for replicate 19 = -12.8796 Energy for replicate 20 = -15.8608 Energy for replicate 21 = -13.9223 Energy for replicate 22 = -15.7603 Energy for replicate 23 = -17.6696 Energy for replicate 24 = -15.7641 Energy for replicate 25 = -16.3372 Energy for replicate 26 = -13.8444 Energy for replicate 27 = -12.1499 Energy for replicate 28 = -15.1709 Energy for replicate 29 = -12.0252 Energy for replicate 30 = -32.4029 Total Energy of replicates = -457.7173 NEB RMS = 21.411063 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 11000 TIME(PS) = 125.500 TEMP(K) = 306.62 PRESS = 0.0 Etot = 137.7982 EKtot = 603.2120 EPtot = -465.4138 BOND = 188.2982 ANGLE = 297.8534 DIHED = 342.7519 1-4 NB = 75.2186 1-4 EEL = 1289.1318 VDWAALS = -32.1873 EELEC = -2097.8487 EGB = -528.6318 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -16.2689 Energy for replicate 3 = -18.1790 Energy for replicate 4 = -16.0517 Energy for replicate 5 = -23.6073 Energy for replicate 6 = -14.8506 Energy for replicate 7 = -12.0921 Energy for replicate 8 = -14.5677 Energy for replicate 9 = -15.9236 Energy for replicate 10 = -15.0186 Energy for replicate 11 = -10.5582 Energy for replicate 12 = -18.0869 Energy for replicate 13 = -13.2403 Energy for replicate 14 = -5.6401 Energy for replicate 15 = -14.6016 Energy for replicate 16 = -9.9269 Energy for replicate 17 = -10.5747 Energy for replicate 18 = -11.5846 Energy for replicate 19 = -11.0916 Energy for replicate 20 = -11.0636 Energy for replicate 21 = -8.2135 Energy for replicate 22 = -13.2711 Energy for replicate 23 = -14.4250 Energy for replicate 24 = -18.4096 Energy for replicate 25 = -20.3161 Energy for replicate 26 = -12.1160 Energy for replicate 27 = -17.3197 Energy for replicate 28 = -14.9937 Energy for replicate 29 = -17.2530 Energy for replicate 30 = -32.4029 Total Energy of replicates = -465.4138 NEB RMS = 19.789063 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 11500 TIME(PS) = 125.750 TEMP(K) = 324.81 PRESS = 0.0 Etot = 171.7570 EKtot = 639.0090 EPtot = -467.2521 BOND = 196.6321 ANGLE = 289.3138 DIHED = 339.3466 1-4 NB = 79.5896 1-4 EEL = 1282.2286 VDWAALS = -31.0011 EELEC = -2096.5769 EGB = -526.7848 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -14.5594 Energy for replicate 3 = -20.5450 Energy for replicate 4 = -17.2779 Energy for replicate 5 = -13.9297 Energy for replicate 6 = -15.0666 Energy for replicate 7 = -21.0480 Energy for replicate 8 = -17.0140 Energy for replicate 9 = -16.3870 Energy for replicate 10 = -16.1631 Energy for replicate 11 = -8.3646 Energy for replicate 12 = -12.1854 Energy for replicate 13 = -9.2970 Energy for replicate 14 = -14.0648 Energy for replicate 15 = -11.4694 Energy for replicate 16 = -11.1970 Energy for replicate 17 = -13.4031 Energy for replicate 18 = -9.7063 Energy for replicate 19 = -8.9140 Energy for replicate 20 = -14.3312 Energy for replicate 21 = -15.7984 Energy for replicate 22 = -12.9451 Energy for replicate 23 = -15.8533 Energy for replicate 24 = -15.2835 Energy for replicate 25 = -14.1212 Energy for replicate 26 = -18.6955 Energy for replicate 27 = -14.2384 Energy for replicate 28 = -12.1895 Energy for replicate 29 = -17.0353 Energy for replicate 30 = -32.4029 Total Energy of replicates = -467.2521 NEB RMS = 20.808448 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 12000 TIME(PS) = 126.000 TEMP(K) = 309.23 PRESS = 0.0 Etot = 176.0312 EKtot = 608.3523 EPtot = -432.3211 BOND = 205.8622 ANGLE = 299.3522 DIHED = 338.1856 1-4 NB = 84.6143 1-4 EEL = 1303.0250 VDWAALS = -25.9748 EELEC = -2109.5681 EGB = -527.8174 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -13.1763 Energy for replicate 3 = -16.9113 Energy for replicate 4 = -7.9132 Energy for replicate 5 = -15.1948 Energy for replicate 6 = -15.6358 Energy for replicate 7 = -21.3946 Energy for replicate 8 = -17.8663 Energy for replicate 9 = -13.2241 Energy for replicate 10 = -16.5927 Energy for replicate 11 = -14.8235 Energy for replicate 12 = -14.5771 Energy for replicate 13 = -11.4352 Energy for replicate 14 = -13.5373 Energy for replicate 15 = -10.9695 Energy for replicate 16 = -7.6291 Energy for replicate 17 = -7.1803 Energy for replicate 18 = -9.2617 Energy for replicate 19 = -9.0409 Energy for replicate 20 = -13.3161 Energy for replicate 21 = -15.6450 Energy for replicate 22 = -6.9776 Energy for replicate 23 = -17.0701 Energy for replicate 24 = -14.2986 Energy for replicate 25 = -12.7886 Energy for replicate 26 = -15.2891 Energy for replicate 27 = -10.5451 Energy for replicate 28 = -13.6461 Energy for replicate 29 = -10.2130 Energy for replicate 30 = -32.4029 Total Energy of replicates = -432.3211 NEB RMS = 20.873445 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 12500 TIME(PS) = 126.250 TEMP(K) = 301.44 PRESS = 0.0 Etot = 147.6345 EKtot = 593.0309 EPtot = -445.3964 BOND = 185.8149 ANGLE = 292.7450 DIHED = 342.8468 1-4 NB = 84.6279 1-4 EEL = 1318.7297 VDWAALS = -24.0631 EELEC = -2116.8565 EGB = -529.2413 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -12.5082 Energy for replicate 3 = -16.2253 Energy for replicate 4 = -17.8626 Energy for replicate 5 = -19.7159 Energy for replicate 6 = -16.6462 Energy for replicate 7 = -15.1727 Energy for replicate 8 = -14.9728 Energy for replicate 9 = -18.7671 Energy for replicate 10 = -14.4659 Energy for replicate 11 = -6.6820 Energy for replicate 12 = -13.9289 Energy for replicate 13 = -5.5020 Energy for replicate 14 = -11.0731 Energy for replicate 15 = -12.6453 Energy for replicate 16 = -8.6849 Energy for replicate 17 = -6.6177 Energy for replicate 18 = -7.8160 Energy for replicate 19 = -7.8200 Energy for replicate 20 = -15.5811 Energy for replicate 21 = -13.6343 Energy for replicate 22 = -10.2762 Energy for replicate 23 = -13.8602 Energy for replicate 24 = -16.3101 Energy for replicate 25 = -15.4495 Energy for replicate 26 = -18.6988 Energy for replicate 27 = -15.8979 Energy for replicate 28 = -16.9352 Energy for replicate 29 = -15.4778 Energy for replicate 30 = -32.4029 Total Energy of replicates = -445.3964 NEB RMS = 20.981755 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 13000 TIME(PS) = 126.500 TEMP(K) = 334.22 PRESS = 0.0 Etot = 226.1908 EKtot = 657.5240 EPtot = -431.3332 BOND = 206.7888 ANGLE = 308.5656 DIHED = 333.3188 1-4 NB = 83.3956 1-4 EEL = 1298.0999 VDWAALS = -32.1461 EELEC = -2097.8480 EGB = -531.5077 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -10.4340 Energy for replicate 3 = -17.1274 Energy for replicate 4 = -13.4517 Energy for replicate 5 = -12.5266 Energy for replicate 6 = -15.5614 Energy for replicate 7 = -20.3068 Energy for replicate 8 = -8.8248 Energy for replicate 9 = -11.3011 Energy for replicate 10 = -15.1795 Energy for replicate 11 = -17.0787 Energy for replicate 12 = -13.5563 Energy for replicate 13 = -12.7929 Energy for replicate 14 = -4.4883 Energy for replicate 15 = -13.1808 Energy for replicate 16 = -5.0764 Energy for replicate 17 = -6.3588 Energy for replicate 18 = -11.4471 Energy for replicate 19 = -12.0107 Energy for replicate 20 = -14.2721 Energy for replicate 21 = -16.0054 Energy for replicate 22 = -14.5444 Energy for replicate 23 = -14.4981 Energy for replicate 24 = -16.5684 Energy for replicate 25 = -15.3493 Energy for replicate 26 = -10.5453 Energy for replicate 27 = -19.0617 Energy for replicate 28 = -12.1052 Energy for replicate 29 = -11.5115 Energy for replicate 30 = -32.4029 Total Energy of replicates = -431.3332 NEB RMS = 21.384164 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 13500 TIME(PS) = 126.750 TEMP(K) = 320.22 PRESS = 0.0 Etot = 211.9378 EKtot = 629.9713 EPtot = -418.0335 BOND = 204.7907 ANGLE = 305.3181 DIHED = 333.8955 1-4 NB = 86.5137 1-4 EEL = 1296.8963 VDWAALS = -20.1772 EELEC = -2092.3476 EGB = -532.9229 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -12.0760 Energy for replicate 3 = -13.4582 Energy for replicate 4 = -10.7234 Energy for replicate 5 = -7.2435 Energy for replicate 6 = -14.1917 Energy for replicate 7 = -19.4441 Energy for replicate 8 = -17.0416 Energy for replicate 9 = -13.3855 Energy for replicate 10 = -15.7126 Energy for replicate 11 = -9.7034 Energy for replicate 12 = -5.6889 Energy for replicate 13 = -12.9335 Energy for replicate 14 = -13.2194 Energy for replicate 15 = -10.4111 Energy for replicate 16 = -6.1954 Energy for replicate 17 = -12.6762 Energy for replicate 18 = -11.8522 Energy for replicate 19 = -11.4970 Energy for replicate 20 = -4.5102 Energy for replicate 21 = -13.8332 Energy for replicate 22 = -10.1020 Energy for replicate 23 = -12.5554 Energy for replicate 24 = -13.6763 Energy for replicate 25 = -15.8955 Energy for replicate 26 = -19.4660 Energy for replicate 27 = -15.8477 Energy for replicate 28 = -11.6197 Energy for replicate 29 = -16.9058 Energy for replicate 30 = -32.4029 Total Energy of replicates = -418.0335 NEB RMS = 21.156672 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 14000 TIME(PS) = 127.000 TEMP(K) = 331.63 PRESS = 0.0 Etot = 189.1981 EKtot = 652.4299 EPtot = -463.2318 BOND = 209.0863 ANGLE = 273.7815 DIHED = 334.4742 1-4 NB = 80.7775 1-4 EEL = 1284.9104 VDWAALS = -23.4559 EELEC = -2092.0255 EGB = -530.7803 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -16.9866 Energy for replicate 3 = -17.7587 Energy for replicate 4 = -15.0630 Energy for replicate 5 = -18.3833 Energy for replicate 6 = -18.9579 Energy for replicate 7 = -17.1770 Energy for replicate 8 = -11.6112 Energy for replicate 9 = -15.4137 Energy for replicate 10 = -17.5332 Energy for replicate 11 = -17.2278 Energy for replicate 12 = -13.0620 Energy for replicate 13 = -8.7700 Energy for replicate 14 = -1.4340 Energy for replicate 15 = -13.0313 Energy for replicate 16 = -7.2047 Energy for replicate 17 = -11.9847 Energy for replicate 18 = -17.0856 Energy for replicate 19 = -14.3937 Energy for replicate 20 = -11.4026 Energy for replicate 21 = -4.5753 Energy for replicate 22 = -13.2222 Energy for replicate 23 = -17.8849 Energy for replicate 24 = -16.4642 Energy for replicate 25 = -15.8853 Energy for replicate 26 = -16.7991 Energy for replicate 27 = -16.1197 Energy for replicate 28 = -16.6265 Energy for replicate 29 = -15.0054 Energy for replicate 30 = -32.4029 Total Energy of replicates = -463.2318 NEB RMS = 20.684820 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 14500 TIME(PS) = 127.250 TEMP(K) = 297.79 PRESS = 0.0 Etot = 142.6361 EKtot = 585.8516 EPtot = -443.2156 BOND = 205.6627 ANGLE = 293.7397 DIHED = 337.3288 1-4 NB = 80.8544 1-4 EEL = 1285.5683 VDWAALS = -28.2561 EELEC = -2086.1848 EGB = -531.9287 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -11.3562 Energy for replicate 3 = -12.2631 Energy for replicate 4 = -16.1909 Energy for replicate 5 = -17.1920 Energy for replicate 6 = -18.9087 Energy for replicate 7 = -12.5909 Energy for replicate 8 = -17.4190 Energy for replicate 9 = -14.9264 Energy for replicate 10 = -13.7869 Energy for replicate 11 = -12.8733 Energy for replicate 12 = -13.8731 Energy for replicate 13 = -11.2807 Energy for replicate 14 = -11.5034 Energy for replicate 15 = -3.0888 Energy for replicate 16 = -9.7780 Energy for replicate 17 = -9.0954 Energy for replicate 18 = -12.0481 Energy for replicate 19 = -8.9856 Energy for replicate 20 = -13.5846 Energy for replicate 21 = -15.8707 Energy for replicate 22 = -12.5945 Energy for replicate 23 = -16.9040 Energy for replicate 24 = -11.1902 Energy for replicate 25 = -11.7198 Energy for replicate 26 = -15.0407 Energy for replicate 27 = -19.5101 Energy for replicate 28 = -14.8867 Energy for replicate 29 = -18.5857 Energy for replicate 30 = -32.4029 Total Energy of replicates = -443.2156 NEB RMS = 21.028830 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 15000 TIME(PS) = 127.500 TEMP(K) = 303.38 PRESS = 0.0 Etot = 134.9399 EKtot = 596.8395 EPtot = -461.8996 BOND = 212.8360 ANGLE = 283.0070 DIHED = 323.6294 1-4 NB = 81.7212 1-4 EEL = 1299.9833 VDWAALS = -29.6345 EELEC = -2099.1627 EGB = -534.2793 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -16.4130 Energy for replicate 3 = -20.7584 Energy for replicate 4 = -15.8138 Energy for replicate 5 = -24.6689 Energy for replicate 6 = -17.8869 Energy for replicate 7 = -11.2531 Energy for replicate 8 = -15.7035 Energy for replicate 9 = -12.5964 Energy for replicate 10 = -12.3080 Energy for replicate 11 = -9.2025 Energy for replicate 12 = -15.8498 Energy for replicate 13 = -13.9214 Energy for replicate 14 = -14.6373 Energy for replicate 15 = -2.6553 Energy for replicate 16 = -8.0959 Energy for replicate 17 = -1.4950 Energy for replicate 18 = -9.4814 Energy for replicate 19 = -13.7145 Energy for replicate 20 = -9.7830 Energy for replicate 21 = -14.6002 Energy for replicate 22 = -17.7568 Energy for replicate 23 = -17.8061 Energy for replicate 24 = -17.9102 Energy for replicate 25 = -19.9629 Energy for replicate 26 = -16.3302 Energy for replicate 27 = -15.2267 Energy for replicate 28 = -15.1580 Energy for replicate 29 = -14.7421 Energy for replicate 30 = -32.4029 Total Energy of replicates = -461.8996 NEB RMS = 20.401085 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 15500 TIME(PS) = 127.750 TEMP(K) = 304.44 PRESS = 0.0 Etot = 155.5137 EKtot = 598.9297 EPtot = -443.4160 BOND = 204.6788 ANGLE = 302.5382 DIHED = 331.9010 1-4 NB = 79.4733 1-4 EEL = 1298.7411 VDWAALS = -25.7936 EELEC = -2102.8024 EGB = -532.1525 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -15.1158 Energy for replicate 3 = -21.4106 Energy for replicate 4 = -19.3531 Energy for replicate 5 = -17.7447 Energy for replicate 6 = -10.7213 Energy for replicate 7 = -17.0913 Energy for replicate 8 = -16.7421 Energy for replicate 9 = -11.6378 Energy for replicate 10 = -4.7083 Energy for replicate 11 = -14.8229 Energy for replicate 12 = -9.5206 Energy for replicate 13 = -7.7211 Energy for replicate 14 = -13.3578 Energy for replicate 15 = -9.5054 Energy for replicate 16 = -12.4898 Energy for replicate 17 = -9.5027 Energy for replicate 18 = -11.7434 Energy for replicate 19 = -14.5341 Energy for replicate 20 = -10.1209 Energy for replicate 21 = -14.2823 Energy for replicate 22 = -17.3712 Energy for replicate 23 = -10.1496 Energy for replicate 24 = -13.5995 Energy for replicate 25 = -9.0345 Energy for replicate 26 = -19.5743 Energy for replicate 27 = -17.8177 Energy for replicate 28 = -16.3297 Energy for replicate 29 = -11.2453 Energy for replicate 30 = -32.4029 Total Energy of replicates = -443.4160 NEB RMS = 20.510762 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 16000 TIME(PS) = 128.000 TEMP(K) = 315.74 PRESS = 0.0 Etot = 139.0656 EKtot = 621.1555 EPtot = -482.0899 BOND = 178.8549 ANGLE = 283.1509 DIHED = 333.4211 1-4 NB = 85.1663 1-4 EEL = 1314.0267 VDWAALS = -30.0001 EELEC = -2116.3303 EGB = -530.3794 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -11.8045 Energy for replicate 3 = -17.5812 Energy for replicate 4 = -15.6391 Energy for replicate 5 = -22.1745 Energy for replicate 6 = -18.3835 Energy for replicate 7 = -17.9733 Energy for replicate 8 = -20.1413 Energy for replicate 9 = -11.2995 Energy for replicate 10 = -12.1022 Energy for replicate 11 = -14.1689 Energy for replicate 12 = -10.3934 Energy for replicate 13 = -14.0859 Energy for replicate 14 = -14.8103 Energy for replicate 15 = -11.2291 Energy for replicate 16 = -10.4214 Energy for replicate 17 = -7.6107 Energy for replicate 18 = -13.3710 Energy for replicate 19 = -14.3907 Energy for replicate 20 = -14.6717 Energy for replicate 21 = -9.8798 Energy for replicate 22 = -17.3828 Energy for replicate 23 = -17.2342 Energy for replicate 24 = -17.0998 Energy for replicate 25 = -20.8643 Energy for replicate 26 = -12.7560 Energy for replicate 27 = -16.2909 Energy for replicate 28 = -12.8537 Energy for replicate 29 = -19.3081 Energy for replicate 30 = -32.4029 Total Energy of replicates = -482.0899 NEB RMS = 20.308449 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 16500 TIME(PS) = 128.250 TEMP(K) = 320.82 PRESS = 0.0 Etot = 205.2339 EKtot = 631.1478 EPtot = -425.9139 BOND = 217.8691 ANGLE = 288.3311 DIHED = 340.4139 1-4 NB = 91.1198 1-4 EEL = 1301.5455 VDWAALS = -29.7892 EELEC = -2108.5501 EGB = -526.8539 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -14.2836 Energy for replicate 3 = -14.5483 Energy for replicate 4 = -16.9039 Energy for replicate 5 = -16.9685 Energy for replicate 6 = -17.7156 Energy for replicate 7 = -11.8079 Energy for replicate 8 = -13.0583 Energy for replicate 9 = -7.9492 Energy for replicate 10 = -11.3661 Energy for replicate 11 = -13.7386 Energy for replicate 12 = -8.1272 Energy for replicate 13 = -8.1408 Energy for replicate 14 = -10.2276 Energy for replicate 15 = -8.8700 Energy for replicate 16 = -6.0841 Energy for replicate 17 = -10.6618 Energy for replicate 18 = -9.8386 Energy for replicate 19 = -14.5364 Energy for replicate 20 = -10.3972 Energy for replicate 21 = -11.9972 Energy for replicate 22 = -15.6057 Energy for replicate 23 = -18.7655 Energy for replicate 24 = -7.2186 Energy for replicate 25 = -14.2606 Energy for replicate 26 = -16.2544 Energy for replicate 27 = -15.6457 Energy for replicate 28 = -17.2731 Energy for replicate 29 = -17.5010 Energy for replicate 30 = -32.4029 Total Energy of replicates = -425.9139 NEB RMS = 22.087424 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 17000 TIME(PS) = 128.500 TEMP(K) = 303.80 PRESS = 0.0 Etot = 131.1162 EKtot = 597.6780 EPtot = -466.5618 BOND = 185.1486 ANGLE = 286.6460 DIHED = 334.1586 1-4 NB = 84.8449 1-4 EEL = 1311.0233 VDWAALS = -29.0372 EELEC = -2107.7676 EGB = -531.5785 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -19.0063 Energy for replicate 3 = -12.1970 Energy for replicate 4 = -15.5170 Energy for replicate 5 = -15.5117 Energy for replicate 6 = -20.2553 Energy for replicate 7 = -20.1631 Energy for replicate 8 = -13.4236 Energy for replicate 9 = -15.6488 Energy for replicate 10 = -14.3435 Energy for replicate 11 = -7.7891 Energy for replicate 12 = -14.9340 Energy for replicate 13 = -15.9454 Energy for replicate 14 = -10.6870 Energy for replicate 15 = -12.8393 Energy for replicate 16 = -9.9717 Energy for replicate 17 = -6.9468 Energy for replicate 18 = -15.8662 Energy for replicate 19 = -9.5851 Energy for replicate 20 = -15.9487 Energy for replicate 21 = -14.2223 Energy for replicate 22 = -13.5373 Energy for replicate 23 = -19.2830 Energy for replicate 24 = -10.7118 Energy for replicate 25 = -10.0086 Energy for replicate 26 = -14.8959 Energy for replicate 27 = -17.6470 Energy for replicate 28 = -14.9966 Energy for replicate 29 = -18.5114 Energy for replicate 30 = -32.4029 Total Energy of replicates = -466.5618 NEB RMS = 20.180593 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 17500 TIME(PS) = 128.750 TEMP(K) = 322.82 PRESS = 0.0 Etot = 214.8191 EKtot = 635.0996 EPtot = -420.2805 BOND = 228.8992 ANGLE = 285.4159 DIHED = 334.4257 1-4 NB = 86.3358 1-4 EEL = 1310.3157 VDWAALS = -23.3175 EELEC = -2114.4046 EGB = -527.9506 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -16.7063 Energy for replicate 3 = -13.5208 Energy for replicate 4 = -12.6841 Energy for replicate 5 = -20.5213 Energy for replicate 6 = -10.6900 Energy for replicate 7 = -16.7651 Energy for replicate 8 = -17.2617 Energy for replicate 9 = -15.0269 Energy for replicate 10 = -12.1919 Energy for replicate 11 = -16.4960 Energy for replicate 12 = -5.8769 Energy for replicate 13 = -10.7306 Energy for replicate 14 = -12.1765 Energy for replicate 15 = -2.9745 Energy for replicate 16 = -8.0487 Energy for replicate 17 = -9.7673 Energy for replicate 18 = -7.5693 Energy for replicate 19 = -11.8466 Energy for replicate 20 = -15.9734 Energy for replicate 21 = -14.8911 Energy for replicate 22 = -16.5709 Energy for replicate 23 = -7.4984 Energy for replicate 24 = -18.8726 Energy for replicate 25 = -16.0326 Energy for replicate 26 = -10.8689 Energy for replicate 27 = -11.1456 Energy for replicate 28 = -14.0868 Energy for replicate 29 = -7.3175 Energy for replicate 30 = -32.4029 Total Energy of replicates = -420.2805 NEB RMS = 21.889236 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 18000 TIME(PS) = 129.000 TEMP(K) = 324.63 PRESS = 0.0 Etot = 189.6488 EKtot = 638.6460 EPtot = -448.9972 BOND = 195.2130 ANGLE = 298.3432 DIHED = 329.3726 1-4 NB = 87.3055 1-4 EEL = 1304.5598 VDWAALS = -24.9135 EELEC = -2117.4808 EGB = -521.3970 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -18.1907 Energy for replicate 3 = -18.7440 Energy for replicate 4 = -15.5875 Energy for replicate 5 = -13.3360 Energy for replicate 6 = -19.0619 Energy for replicate 7 = -19.0011 Energy for replicate 8 = -16.7845 Energy for replicate 9 = -15.1913 Energy for replicate 10 = -3.4651 Energy for replicate 11 = -15.9614 Energy for replicate 12 = -14.2428 Energy for replicate 13 = -10.0471 Energy for replicate 14 = -9.4375 Energy for replicate 15 = -8.8706 Energy for replicate 16 = -7.1398 Energy for replicate 17 = -14.3675 Energy for replicate 18 = -12.9712 Energy for replicate 19 = -11.3938 Energy for replicate 20 = -9.9517 Energy for replicate 21 = -14.0192 Energy for replicate 22 = -13.9286 Energy for replicate 23 = -14.7296 Energy for replicate 24 = -14.1418 Energy for replicate 25 = -10.7185 Energy for replicate 26 = -19.2211 Energy for replicate 27 = -16.5044 Energy for replicate 28 = -15.6032 Energy for replicate 29 = -10.2171 Energy for replicate 30 = -32.4029 Total Energy of replicates = -448.9972 NEB RMS = 21.191319 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 18500 TIME(PS) = 129.250 TEMP(K) = 307.89 PRESS = 0.0 Etot = 145.4953 EKtot = 605.7247 EPtot = -460.2293 BOND = 189.1814 ANGLE = 283.0953 DIHED = 338.2169 1-4 NB = 84.8665 1-4 EEL = 1313.7835 VDWAALS = -29.6568 EELEC = -2113.0356 EGB = -526.6805 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -17.2391 Energy for replicate 3 = -16.0983 Energy for replicate 4 = -17.3077 Energy for replicate 5 = -13.5498 Energy for replicate 6 = -14.7219 Energy for replicate 7 = -14.5716 Energy for replicate 8 = -17.2628 Energy for replicate 9 = -6.0479 Energy for replicate 10 = -14.9641 Energy for replicate 11 = -15.0064 Energy for replicate 12 = -10.5948 Energy for replicate 13 = -13.6911 Energy for replicate 14 = -12.0868 Energy for replicate 15 = -12.8577 Energy for replicate 16 = -11.2468 Energy for replicate 17 = -12.0858 Energy for replicate 18 = -13.4365 Energy for replicate 19 = -10.0550 Energy for replicate 20 = -16.1399 Energy for replicate 21 = -15.3596 Energy for replicate 22 = -12.5246 Energy for replicate 23 = -16.7931 Energy for replicate 24 = -19.9229 Energy for replicate 25 = -16.4027 Energy for replicate 26 = -14.8341 Energy for replicate 27 = -11.0995 Energy for replicate 28 = -16.0066 Energy for replicate 29 = -12.1538 Energy for replicate 30 = -32.4029 Total Energy of replicates = -460.2293 NEB RMS = 20.261514 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 19000 TIME(PS) = 129.500 TEMP(K) = 320.23 PRESS = 0.0 Etot = 163.7131 EKtot = 629.9860 EPtot = -466.2729 BOND = 197.0483 ANGLE = 265.5504 DIHED = 345.8753 1-4 NB = 84.9427 1-4 EEL = 1308.0217 VDWAALS = -24.7700 EELEC = -2117.6353 EGB = -525.3060 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -20.8335 Energy for replicate 3 = -9.4195 Energy for replicate 4 = -17.9044 Energy for replicate 5 = -15.1881 Energy for replicate 6 = -16.6322 Energy for replicate 7 = -13.8511 Energy for replicate 8 = -12.8861 Energy for replicate 9 = -16.1071 Energy for replicate 10 = -14.4178 Energy for replicate 11 = -14.4894 Energy for replicate 12 = -18.7611 Energy for replicate 13 = -11.4147 Energy for replicate 14 = -13.2599 Energy for replicate 15 = -10.2624 Energy for replicate 16 = -6.5851 Energy for replicate 17 = -15.8276 Energy for replicate 18 = -15.6526 Energy for replicate 19 = -16.4467 Energy for replicate 20 = -13.6915 Energy for replicate 21 = -12.3690 Energy for replicate 22 = -8.3250 Energy for replicate 23 = -18.9314 Energy for replicate 24 = -11.1786 Energy for replicate 25 = -19.5446 Energy for replicate 26 = -19.6737 Energy for replicate 27 = -14.4721 Energy for replicate 28 = -11.0608 Energy for replicate 29 = -10.9189 Energy for replicate 30 = -32.4029 Total Energy of replicates = -466.2729 NEB RMS = 20.947038 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 19500 TIME(PS) = 129.750 TEMP(K) = 310.31 PRESS = 0.0 Etot = 177.0213 EKtot = 610.4886 EPtot = -433.4673 BOND = 213.0488 ANGLE = 289.1715 DIHED = 333.9213 1-4 NB = 87.7782 1-4 EEL = 1307.0781 VDWAALS = -32.0798 EELEC = -2097.5325 EGB = -534.8529 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -12.5360 Energy for replicate 3 = -14.0747 Energy for replicate 4 = -17.9924 Energy for replicate 5 = -14.9121 Energy for replicate 6 = -14.2216 Energy for replicate 7 = -19.3447 Energy for replicate 8 = -19.0661 Energy for replicate 9 = -12.8078 Energy for replicate 10 = -12.7766 Energy for replicate 11 = -13.0907 Energy for replicate 12 = -16.0572 Energy for replicate 13 = -12.6534 Energy for replicate 14 = -8.2662 Energy for replicate 15 = -8.3830 Energy for replicate 16 = -14.6697 Energy for replicate 17 = -7.7963 Energy for replicate 18 = -11.1226 Energy for replicate 19 = -15.5503 Energy for replicate 20 = -10.1315 Energy for replicate 21 = -13.2805 Energy for replicate 22 = -16.3238 Energy for replicate 23 = -10.8191 Energy for replicate 24 = -10.6165 Energy for replicate 25 = -13.5167 Energy for replicate 26 = -16.2294 Energy for replicate 27 = -9.8588 Energy for replicate 28 = -13.3602 Energy for replicate 29 = -7.8409 Energy for replicate 30 = -32.4029 Total Energy of replicates = -433.4673 NEB RMS = 21.187057 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 20000 TIME(PS) = 130.000 TEMP(K) = 326.23 PRESS = 0.0 Etot = 206.1450 EKtot = 641.8010 EPtot = -435.6560 BOND = 209.8427 ANGLE = 287.3707 DIHED = 336.7268 1-4 NB = 85.5022 1-4 EEL = 1312.7800 VDWAALS = -31.2459 EELEC = -2103.6923 EGB = -532.9401 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -14.6827 Energy for replicate 3 = -15.9645 Energy for replicate 4 = -16.0662 Energy for replicate 5 = -16.5299 Energy for replicate 6 = -21.0446 Energy for replicate 7 = -15.8325 Energy for replicate 8 = -11.5327 Energy for replicate 9 = -12.5543 Energy for replicate 10 = -12.9530 Energy for replicate 11 = -11.3433 Energy for replicate 12 = -8.3705 Energy for replicate 13 = -4.5440 Energy for replicate 14 = -6.7563 Energy for replicate 15 = -13.1306 Energy for replicate 16 = -11.2346 Energy for replicate 17 = -9.4772 Energy for replicate 18 = -8.5141 Energy for replicate 19 = -8.3878 Energy for replicate 20 = -12.3900 Energy for replicate 21 = -9.7897 Energy for replicate 22 = -17.8447 Energy for replicate 23 = -18.0681 Energy for replicate 24 = -16.1214 Energy for replicate 25 = -17.8478 Energy for replicate 26 = -15.0612 Energy for replicate 27 = -17.3978 Energy for replicate 28 = -10.4448 Energy for replicate 29 = -15.6035 Energy for replicate 30 = -32.4029 Total Energy of replicates = -435.6560 NEB RMS = 21.385310 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 20500 TIME(PS) = 130.250 TEMP(K) = 323.63 PRESS = 0.0 Etot = 198.5860 EKtot = 636.6779 EPtot = -438.0919 BOND = 208.2519 ANGLE = 298.3878 DIHED = 337.5483 1-4 NB = 84.7960 1-4 EEL = 1299.4686 VDWAALS = -32.4807 EELEC = -2099.8502 EGB = -534.2136 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -10.3330 Energy for replicate 3 = -16.5238 Energy for replicate 4 = -15.9111 Energy for replicate 5 = -21.3813 Energy for replicate 6 = -17.5127 Energy for replicate 7 = -16.1715 Energy for replicate 8 = -13.9822 Energy for replicate 9 = -15.0838 Energy for replicate 10 = -11.6541 Energy for replicate 11 = -11.2774 Energy for replicate 12 = -10.0446 Energy for replicate 13 = -12.0104 Energy for replicate 14 = -4.6602 Energy for replicate 15 = -10.8244 Energy for replicate 16 = -13.7673 Energy for replicate 17 = -6.6813 Energy for replicate 18 = -12.9393 Energy for replicate 19 = -11.5092 Energy for replicate 20 = -11.0267 Energy for replicate 21 = -15.6106 Energy for replicate 22 = -13.5117 Energy for replicate 23 = -13.6520 Energy for replicate 24 = -15.9452 Energy for replicate 25 = -12.5859 Energy for replicate 26 = -16.1210 Energy for replicate 27 = -14.1360 Energy for replicate 28 = -14.4902 Energy for replicate 29 = -12.5769 Energy for replicate 30 = -32.4029 Total Energy of replicates = -438.0919 NEB RMS = 21.447316 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 21000 TIME(PS) = 130.500 TEMP(K) = 310.72 PRESS = 0.0 Etot = 154.3894 EKtot = 611.2838 EPtot = -456.8944 BOND = 197.9756 ANGLE = 282.6395 DIHED = 341.6187 1-4 NB = 83.6880 1-4 EEL = 1316.2530 VDWAALS = -35.8893 EELEC = -2109.1962 EGB = -533.9835 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -17.2008 Energy for replicate 3 = -13.5887 Energy for replicate 4 = -13.9145 Energy for replicate 5 = -20.2652 Energy for replicate 6 = -21.4463 Energy for replicate 7 = -13.4930 Energy for replicate 8 = -15.2561 Energy for replicate 9 = -17.4330 Energy for replicate 10 = -11.6283 Energy for replicate 11 = -9.0406 Energy for replicate 12 = -14.0065 Energy for replicate 13 = -15.0066 Energy for replicate 14 = -16.5743 Energy for replicate 15 = -9.7273 Energy for replicate 16 = -10.8717 Energy for replicate 17 = -9.6858 Energy for replicate 18 = -6.9010 Energy for replicate 19 = -15.8270 Energy for replicate 20 = -10.4387 Energy for replicate 21 = -14.8091 Energy for replicate 22 = -16.3136 Energy for replicate 23 = -14.1881 Energy for replicate 24 = -15.4093 Energy for replicate 25 = -16.1006 Energy for replicate 26 = -14.2174 Energy for replicate 27 = -7.8060 Energy for replicate 28 = -12.2232 Energy for replicate 29 = -17.3534 Energy for replicate 30 = -32.4029 Total Energy of replicates = -456.8944 NEB RMS = 21.533284 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 21500 TIME(PS) = 130.750 TEMP(K) = 345.92 PRESS = 0.0 Etot = 227.9203 EKtot = 680.5396 EPtot = -452.6193 BOND = 198.1257 ANGLE = 295.8079 DIHED = 337.4855 1-4 NB = 83.7964 1-4 EEL = 1297.6214 VDWAALS = -34.8797 EELEC = -2105.1186 EGB = -525.4581 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -13.9883 Energy for replicate 3 = -15.7193 Energy for replicate 4 = -19.0648 Energy for replicate 5 = -16.4901 Energy for replicate 6 = -16.7208 Energy for replicate 7 = -12.5281 Energy for replicate 8 = -12.8886 Energy for replicate 9 = -18.1152 Energy for replicate 10 = -15.0845 Energy for replicate 11 = -12.6860 Energy for replicate 12 = -10.8812 Energy for replicate 13 = -10.1472 Energy for replicate 14 = -10.6784 Energy for replicate 15 = -12.7805 Energy for replicate 16 = -10.3412 Energy for replicate 17 = -12.7059 Energy for replicate 18 = -10.5355 Energy for replicate 19 = -9.7181 Energy for replicate 20 = -9.8534 Energy for replicate 21 = -14.2972 Energy for replicate 22 = -16.5169 Energy for replicate 23 = -16.8959 Energy for replicate 24 = -14.6173 Energy for replicate 25 = -16.4522 Energy for replicate 26 = -18.0117 Energy for replicate 27 = -10.0755 Energy for replicate 28 = -16.7449 Energy for replicate 29 = -11.9123 Energy for replicate 30 = -32.4029 Total Energy of replicates = -452.6193 NEB RMS = 20.515858 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 22000 TIME(PS) = 131.000 TEMP(K) = 317.01 PRESS = 0.0 Etot = 182.6283 EKtot = 623.6533 EPtot = -441.0250 BOND = 215.9289 ANGLE = 283.5299 DIHED = 336.9079 1-4 NB = 80.2304 1-4 EEL = 1312.3639 VDWAALS = -33.6269 EELEC = -2103.4252 EGB = -532.9338 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -16.1424 Energy for replicate 3 = -17.6446 Energy for replicate 4 = -13.0480 Energy for replicate 5 = -19.0894 Energy for replicate 6 = -14.1174 Energy for replicate 7 = -18.5268 Energy for replicate 8 = -17.9569 Energy for replicate 9 = -11.9656 Energy for replicate 10 = -16.0603 Energy for replicate 11 = -14.7886 Energy for replicate 12 = -10.8951 Energy for replicate 13 = -6.5991 Energy for replicate 14 = -4.6918 Energy for replicate 15 = -9.8789 Energy for replicate 16 = -10.4832 Energy for replicate 17 = -10.5207 Energy for replicate 18 = -11.8773 Energy for replicate 19 = -10.6663 Energy for replicate 20 = -13.3200 Energy for replicate 21 = -15.2978 Energy for replicate 22 = -14.6058 Energy for replicate 23 = -7.8383 Energy for replicate 24 = -13.0751 Energy for replicate 25 = -15.6546 Energy for replicate 26 = -15.0859 Energy for replicate 27 = -15.7778 Energy for replicate 28 = -16.0046 Energy for replicate 29 = -13.2443 Energy for replicate 30 = -32.4029 Total Energy of replicates = -441.0250 NEB RMS = 21.989347 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 22500 TIME(PS) = 131.250 TEMP(K) = 326.47 PRESS = 0.0 Etot = 170.5118 EKtot = 642.2645 EPtot = -471.7526 BOND = 188.1314 ANGLE = 292.7364 DIHED = 332.9709 1-4 NB = 81.4187 1-4 EEL = 1297.1447 VDWAALS = -32.5971 EELEC = -2102.2619 EGB = -529.2957 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -18.0579 Energy for replicate 3 = -17.9465 Energy for replicate 4 = -19.8093 Energy for replicate 5 = -16.9688 Energy for replicate 6 = -11.2218 Energy for replicate 7 = -14.0178 Energy for replicate 8 = -22.0207 Energy for replicate 9 = -18.2706 Energy for replicate 10 = -11.4594 Energy for replicate 11 = -12.7446 Energy for replicate 12 = -13.7107 Energy for replicate 13 = -8.8241 Energy for replicate 14 = -9.4277 Energy for replicate 15 = -10.6519 Energy for replicate 16 = -14.6109 Energy for replicate 17 = -13.7203 Energy for replicate 18 = -2.2834 Energy for replicate 19 = -3.8465 Energy for replicate 20 = -15.8497 Energy for replicate 21 = -14.4856 Energy for replicate 22 = -13.8712 Energy for replicate 23 = -14.9102 Energy for replicate 24 = -17.1638 Energy for replicate 25 = -18.6164 Energy for replicate 26 = -15.0590 Energy for replicate 27 = -16.1806 Energy for replicate 28 = -17.9977 Energy for replicate 29 = -21.8575 Energy for replicate 30 = -32.4029 Total Energy of replicates = -471.7526 NEB RMS = 21.092313 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 23000 TIME(PS) = 131.500 TEMP(K) = 328.93 PRESS = 0.0 Etot = 224.5371 EKtot = 647.1074 EPtot = -422.5702 BOND = 206.3636 ANGLE = 320.2844 DIHED = 337.4358 1-4 NB = 77.7310 1-4 EEL = 1295.2454 VDWAALS = -33.2998 EELEC = -2099.1574 EGB = -527.1732 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -10.6315 Energy for replicate 3 = -15.5866 Energy for replicate 4 = -17.2092 Energy for replicate 5 = -16.1523 Energy for replicate 6 = -21.5717 Energy for replicate 7 = -12.3251 Energy for replicate 8 = -14.2319 Energy for replicate 9 = -15.9905 Energy for replicate 10 = -9.5562 Energy for replicate 11 = -13.1273 Energy for replicate 12 = -11.7164 Energy for replicate 13 = -13.8225 Energy for replicate 14 = -6.9822 Energy for replicate 15 = -9.1031 Energy for replicate 16 = -6.6731 Energy for replicate 17 = -11.9699 Energy for replicate 18 = -13.4171 Energy for replicate 19 = -9.6177 Energy for replicate 20 = -4.5218 Energy for replicate 21 = -9.7372 Energy for replicate 22 = -11.4280 Energy for replicate 23 = -12.7642 Energy for replicate 24 = -14.9485 Energy for replicate 25 = -16.9478 Energy for replicate 26 = -15.0607 Energy for replicate 27 = -17.1518 Energy for replicate 28 = -14.2321 Energy for replicate 29 = -9.9254 Energy for replicate 30 = -32.4029 Total Energy of replicates = -422.5702 NEB RMS = 21.403758 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 23500 TIME(PS) = 131.750 TEMP(K) = 322.87 PRESS = 0.0 Etot = 205.8006 EKtot = 635.1874 EPtot = -429.3867 BOND = 219.5419 ANGLE = 304.8346 DIHED = 333.6937 1-4 NB = 79.6605 1-4 EEL = 1295.6543 VDWAALS = -32.3109 EELEC = -2097.7080 EGB = -532.7529 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -16.8599 Energy for replicate 3 = -12.5052 Energy for replicate 4 = -16.1734 Energy for replicate 5 = -13.3402 Energy for replicate 6 = -16.5181 Energy for replicate 7 = -15.9643 Energy for replicate 8 = -17.3552 Energy for replicate 9 = -8.9473 Energy for replicate 10 = -12.6217 Energy for replicate 11 = -10.1262 Energy for replicate 12 = -12.2502 Energy for replicate 13 = -11.9822 Energy for replicate 14 = -2.9463 Energy for replicate 15 = -12.7824 Energy for replicate 16 = -10.8480 Energy for replicate 17 = -16.7918 Energy for replicate 18 = -11.1446 Energy for replicate 19 = -8.4301 Energy for replicate 20 = -12.2965 Energy for replicate 21 = -11.5915 Energy for replicate 22 = -9.4498 Energy for replicate 23 = -11.8359 Energy for replicate 24 = -14.6215 Energy for replicate 25 = -11.5865 Energy for replicate 26 = -13.5554 Energy for replicate 27 = -18.1703 Energy for replicate 28 = -20.2759 Energy for replicate 29 = -12.2480 Energy for replicate 30 = -32.4029 Total Energy of replicates = -429.3867 NEB RMS = 21.530574 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 24000 TIME(PS) = 132.000 TEMP(K) = 310.11 PRESS = 0.0 Etot = 166.8285 EKtot = 610.0792 EPtot = -443.2507 BOND = 209.2909 ANGLE = 288.0847 DIHED = 327.9642 1-4 NB = 89.7521 1-4 EEL = 1311.2568 VDWAALS = -28.4319 EELEC = -2114.2668 EGB = -526.9008 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -16.4767 Energy for replicate 3 = -17.6148 Energy for replicate 4 = -16.6546 Energy for replicate 5 = -18.5868 Energy for replicate 6 = -16.9899 Energy for replicate 7 = -6.7004 Energy for replicate 8 = -16.2108 Energy for replicate 9 = -12.4121 Energy for replicate 10 = -14.9474 Energy for replicate 11 = -7.8612 Energy for replicate 12 = -9.1609 Energy for replicate 13 = -8.0184 Energy for replicate 14 = -11.5619 Energy for replicate 15 = -8.9870 Energy for replicate 16 = -15.8040 Energy for replicate 17 = -16.8919 Energy for replicate 18 = -12.0812 Energy for replicate 19 = -3.6956 Energy for replicate 20 = -13.5328 Energy for replicate 21 = -14.4218 Energy for replicate 22 = -18.8484 Energy for replicate 23 = -10.6616 Energy for replicate 24 = -14.6892 Energy for replicate 25 = -16.6603 Energy for replicate 26 = -10.7193 Energy for replicate 27 = -19.5208 Energy for replicate 28 = -13.2247 Energy for replicate 29 = -14.1480 Energy for replicate 30 = -32.4029 Total Energy of replicates = -443.2507 NEB RMS = 20.970672 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 24500 TIME(PS) = 132.250 TEMP(K) = 324.98 PRESS = 0.0 Etot = 199.7474 EKtot = 639.3410 EPtot = -439.5937 BOND = 217.5399 ANGLE = 289.3280 DIHED = 336.0473 1-4 NB = 79.6192 1-4 EEL = 1298.6844 VDWAALS = -35.3921 EELEC = -2099.5635 EGB = -525.8570 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -19.9492 Energy for replicate 3 = -15.5225 Energy for replicate 4 = -18.6773 Energy for replicate 5 = -18.9945 Energy for replicate 6 = -18.7822 Energy for replicate 7 = -19.4774 Energy for replicate 8 = -13.8640 Energy for replicate 9 = -12.6234 Energy for replicate 10 = -12.4893 Energy for replicate 11 = -12.4669 Energy for replicate 12 = -9.0111 Energy for replicate 13 = -7.9913 Energy for replicate 14 = -10.1603 Energy for replicate 15 = -11.7962 Energy for replicate 16 = -8.9274 Energy for replicate 17 = -8.2179 Energy for replicate 18 = -8.6285 Energy for replicate 19 = -10.6875 Energy for replicate 20 = -9.8827 Energy for replicate 21 = -11.3839 Energy for replicate 22 = -10.2265 Energy for replicate 23 = -16.1599 Energy for replicate 24 = -14.7657 Energy for replicate 25 = -16.9062 Energy for replicate 26 = -12.3930 Energy for replicate 27 = -19.8084 Energy for replicate 28 = -8.6790 Energy for replicate 29 = -14.9533 Energy for replicate 30 = -32.4029 Total Energy of replicates = -439.5937 NEB RMS = 21.152550 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 25000 TIME(PS) = 132.500 TEMP(K) = 321.94 PRESS = 0.0 Etot = 174.3990 EKtot = 633.3540 EPtot = -458.9550 BOND = 204.0479 ANGLE = 285.3853 DIHED = 327.5108 1-4 NB = 84.5006 1-4 EEL = 1312.5179 VDWAALS = -31.7490 EELEC = -2119.0823 EGB = -522.0862 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -15.9435 Energy for replicate 3 = -17.8534 Energy for replicate 4 = -22.0934 Energy for replicate 5 = -16.2532 Energy for replicate 6 = -18.2916 Energy for replicate 7 = -20.3981 Energy for replicate 8 = -16.7599 Energy for replicate 9 = -15.0314 Energy for replicate 10 = -14.7753 Energy for replicate 11 = -12.2935 Energy for replicate 12 = -4.0596 Energy for replicate 13 = -11.1800 Energy for replicate 14 = -9.5728 Energy for replicate 15 = -8.6429 Energy for replicate 16 = -11.9508 Energy for replicate 17 = -16.0292 Energy for replicate 18 = -12.5661 Energy for replicate 19 = -12.1218 Energy for replicate 20 = -18.3703 Energy for replicate 21 = -10.4446 Energy for replicate 22 = -10.3118 Energy for replicate 23 = -12.5737 Energy for replicate 24 = -12.9873 Energy for replicate 25 = -13.9018 Energy for replicate 26 = -15.4076 Energy for replicate 27 = -17.5329 Energy for replicate 28 = -13.8408 Energy for replicate 29 = -11.5996 Energy for replicate 30 = -32.4029 Total Energy of replicates = -458.9550 NEB RMS = 21.484704 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 25500 TIME(PS) = 132.750 TEMP(K) = 333.39 PRESS = 0.0 Etot = 196.0770 EKtot = 655.8803 EPtot = -459.8032 BOND = 208.4334 ANGLE = 279.5403 DIHED = 321.4296 1-4 NB = 83.0165 1-4 EEL = 1316.7745 VDWAALS = -30.5709 EELEC = -2107.6656 EGB = -530.7611 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -17.7517 Energy for replicate 3 = -21.0481 Energy for replicate 4 = -11.9540 Energy for replicate 5 = -16.4146 Energy for replicate 6 = -17.2106 Energy for replicate 7 = -15.4547 Energy for replicate 8 = -17.6179 Energy for replicate 9 = -17.5449 Energy for replicate 10 = -9.1344 Energy for replicate 11 = -13.7345 Energy for replicate 12 = -8.4096 Energy for replicate 13 = -5.4487 Energy for replicate 14 = -11.1225 Energy for replicate 15 = -14.7624 Energy for replicate 16 = -13.4899 Energy for replicate 17 = -13.1072 Energy for replicate 18 = -16.9276 Energy for replicate 19 = -17.6710 Energy for replicate 20 = -8.4422 Energy for replicate 21 = -9.1692 Energy for replicate 22 = -11.6421 Energy for replicate 23 = -17.6060 Energy for replicate 24 = -13.5167 Energy for replicate 25 = -11.4840 Energy for replicate 26 = -18.7811 Energy for replicate 27 = -12.3092 Energy for replicate 28 = -14.4473 Energy for replicate 29 = -17.4330 Energy for replicate 30 = -32.4029 Total Energy of replicates = -459.8032 NEB RMS = 21.219287 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 26000 TIME(PS) = 133.000 TEMP(K) = 324.28 PRESS = 0.0 Etot = 184.6863 EKtot = 637.9528 EPtot = -453.2665 BOND = 206.8451 ANGLE = 281.6781 DIHED = 331.3657 1-4 NB = 84.3337 1-4 EEL = 1313.7778 VDWAALS = -33.0844 EELEC = -2112.9967 EGB = -525.1858 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -15.1062 Energy for replicate 3 = -10.1458 Energy for replicate 4 = -11.2166 Energy for replicate 5 = -21.5287 Energy for replicate 6 = -20.6658 Energy for replicate 7 = -18.3300 Energy for replicate 8 = -13.0973 Energy for replicate 9 = -8.5775 Energy for replicate 10 = -14.6685 Energy for replicate 11 = -17.4892 Energy for replicate 12 = -3.3525 Energy for replicate 13 = -12.1914 Energy for replicate 14 = -5.2140 Energy for replicate 15 = -12.5096 Energy for replicate 16 = -11.8074 Energy for replicate 17 = -11.1032 Energy for replicate 18 = -14.4745 Energy for replicate 19 = -10.5560 Energy for replicate 20 = -17.3860 Energy for replicate 21 = -14.5133 Energy for replicate 22 = -14.6591 Energy for replicate 23 = -11.5958 Energy for replicate 24 = -15.3661 Energy for replicate 25 = -16.3441 Energy for replicate 26 = -15.6522 Energy for replicate 27 = -15.9596 Energy for replicate 28 = -15.7571 Energy for replicate 29 = -17.8309 Energy for replicate 30 = -32.4029 Total Energy of replicates = -453.2665 NEB RMS = 20.995829 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 26500 TIME(PS) = 133.250 TEMP(K) = 325.05 PRESS = 0.0 Etot = 218.4409 EKtot = 639.4703 EPtot = -421.0294 BOND = 213.9385 ANGLE = 308.4717 DIHED = 329.1232 1-4 NB = 84.9633 1-4 EEL = 1315.7813 VDWAALS = -32.5278 EELEC = -2107.1366 EGB = -533.6429 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -14.6681 Energy for replicate 3 = -16.6704 Energy for replicate 4 = -18.1990 Energy for replicate 5 = -12.0698 Energy for replicate 6 = -16.3623 Energy for replicate 7 = -8.8019 Energy for replicate 8 = -19.3880 Energy for replicate 9 = -12.2400 Energy for replicate 10 = -11.6312 Energy for replicate 11 = -9.4008 Energy for replicate 12 = 4.2598 Energy for replicate 13 = -13.8724 Energy for replicate 14 = -7.5975 Energy for replicate 15 = -4.7167 Energy for replicate 16 = -5.7781 Energy for replicate 17 = -15.4581 Energy for replicate 18 = -11.7446 Energy for replicate 19 = -15.7201 Energy for replicate 20 = -9.8175 Energy for replicate 21 = -12.3142 Energy for replicate 22 = -12.9621 Energy for replicate 23 = -17.8868 Energy for replicate 24 = -17.5804 Energy for replicate 25 = -16.7459 Energy for replicate 26 = -17.4307 Energy for replicate 27 = -15.0088 Energy for replicate 28 = -13.2952 Energy for replicate 29 = -11.7603 Energy for replicate 30 = -32.4029 Total Energy of replicates = -421.0294 NEB RMS = 21.817222 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 27000 TIME(PS) = 133.500 TEMP(K) = 328.43 PRESS = 0.0 Etot = 241.6436 EKtot = 646.1243 EPtot = -404.4807 BOND = 209.0230 ANGLE = 311.0077 DIHED = 336.5852 1-4 NB = 91.0834 1-4 EEL = 1317.9981 VDWAALS = -29.3657 EELEC = -2113.4876 EGB = -527.3248 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -16.8314 Energy for replicate 3 = -9.7974 Energy for replicate 4 = -16.2859 Energy for replicate 5 = -14.7715 Energy for replicate 6 = -16.4364 Energy for replicate 7 = -13.5746 Energy for replicate 8 = -12.4106 Energy for replicate 9 = -9.9196 Energy for replicate 10 = -10.5093 Energy for replicate 11 = -9.1014 Energy for replicate 12 = -0.2179 Energy for replicate 13 = -11.9995 Energy for replicate 14 = -11.9915 Energy for replicate 15 = -6.8522 Energy for replicate 16 = -9.4180 Energy for replicate 17 = -5.6413 Energy for replicate 18 = -15.0765 Energy for replicate 19 = -14.4923 Energy for replicate 20 = -5.8020 Energy for replicate 21 = -12.4390 Energy for replicate 22 = -13.3597 Energy for replicate 23 = -7.7208 Energy for replicate 24 = -12.7233 Energy for replicate 25 = -15.7208 Energy for replicate 26 = -21.3958 Energy for replicate 27 = -16.7091 Energy for replicate 28 = -16.1561 Energy for replicate 29 = -10.9583 Energy for replicate 30 = -32.4029 Total Energy of replicates = -404.4807 NEB RMS = 21.893583 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 27500 TIME(PS) = 133.750 TEMP(K) = 330.59 PRESS = 0.0 Etot = 231.0007 EKtot = 650.3779 EPtot = -419.3772 BOND = 206.1624 ANGLE = 314.9952 DIHED = 329.3061 1-4 NB = 79.9715 1-4 EEL = 1318.8989 VDWAALS = -27.3948 EELEC = -2108.4695 EGB = -532.8471 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -14.8550 Energy for replicate 3 = -15.1359 Energy for replicate 4 = -16.1165 Energy for replicate 5 = -15.7702 Energy for replicate 6 = -14.6991 Energy for replicate 7 = -14.5357 Energy for replicate 8 = -13.3402 Energy for replicate 9 = -9.5279 Energy for replicate 10 = -8.1076 Energy for replicate 11 = -9.5350 Energy for replicate 12 = -10.3517 Energy for replicate 13 = -7.7752 Energy for replicate 14 = -8.3928 Energy for replicate 15 = -10.1772 Energy for replicate 16 = -10.2115 Energy for replicate 17 = -8.5248 Energy for replicate 18 = -13.4314 Energy for replicate 19 = -13.8959 Energy for replicate 20 = -14.9527 Energy for replicate 21 = -13.4508 Energy for replicate 22 = -14.5848 Energy for replicate 23 = -16.6051 Energy for replicate 24 = -18.0634 Energy for replicate 25 = -7.9646 Energy for replicate 26 = -11.9984 Energy for replicate 27 = -17.2553 Energy for replicate 28 = -7.3414 Energy for replicate 29 = -16.6089 Energy for replicate 30 = -32.4029 Total Energy of replicates = -419.3772 NEB RMS = 20.819529 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 28000 TIME(PS) = 134.000 TEMP(K) = 323.28 PRESS = 0.0 Etot = 244.6209 EKtot = 635.9958 EPtot = -391.3749 BOND = 219.1588 ANGLE = 316.6402 DIHED = 345.8548 1-4 NB = 83.0135 1-4 EEL = 1302.5743 VDWAALS = -27.5025 EELEC = -2104.9228 EGB = -526.1912 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -12.4586 Energy for replicate 3 = -11.0362 Energy for replicate 4 = -17.8925 Energy for replicate 5 = -14.0577 Energy for replicate 6 = -15.7217 Energy for replicate 7 = -15.9324 Energy for replicate 8 = -15.7834 Energy for replicate 9 = -9.0282 Energy for replicate 10 = -9.1550 Energy for replicate 11 = -14.1027 Energy for replicate 12 = -8.7513 Energy for replicate 13 = 0.3734 Energy for replicate 14 = -7.3251 Energy for replicate 15 = -10.5818 Energy for replicate 16 = -7.6126 Energy for replicate 17 = -6.3144 Energy for replicate 18 = -14.2829 Energy for replicate 19 = -5.2892 Energy for replicate 20 = -14.1293 Energy for replicate 21 = -3.3494 Energy for replicate 22 = -12.9296 Energy for replicate 23 = -18.3072 Energy for replicate 24 = -15.5524 Energy for replicate 25 = -19.4772 Energy for replicate 26 = -10.4431 Energy for replicate 27 = -9.4760 Energy for replicate 28 = -10.4590 Energy for replicate 29 = -16.1314 Energy for replicate 30 = -32.4029 Total Energy of replicates = -391.3749 NEB RMS = 22.504225 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 28500 TIME(PS) = 134.250 TEMP(K) = 317.72 PRESS = 0.0 Etot = 168.9771 EKtot = 625.0561 EPtot = -456.0791 BOND = 203.4141 ANGLE = 285.0926 DIHED = 329.7799 1-4 NB = 82.2846 1-4 EEL = 1306.8514 VDWAALS = -27.2028 EELEC = -2110.1393 EGB = -526.1596 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -16.4817 Energy for replicate 3 = -7.7136 Energy for replicate 4 = -12.8853 Energy for replicate 5 = -17.8293 Energy for replicate 6 = -17.8814 Energy for replicate 7 = -12.1186 Energy for replicate 8 = -16.9670 Energy for replicate 9 = -16.8667 Energy for replicate 10 = -17.7170 Energy for replicate 11 = -15.2256 Energy for replicate 12 = -12.7930 Energy for replicate 13 = -3.9461 Energy for replicate 14 = -7.2906 Energy for replicate 15 = -9.6000 Energy for replicate 16 = -10.2069 Energy for replicate 17 = -15.4643 Energy for replicate 18 = -8.9343 Energy for replicate 19 = -15.1563 Energy for replicate 20 = -14.2029 Energy for replicate 21 = -12.7153 Energy for replicate 22 = -19.6283 Energy for replicate 23 = -10.5775 Energy for replicate 24 = -18.4741 Energy for replicate 25 = -13.8501 Energy for replicate 26 = -16.9290 Energy for replicate 27 = -20.9808 Energy for replicate 28 = -14.1791 Energy for replicate 29 = -13.2961 Energy for replicate 30 = -32.4029 Total Energy of replicates = -456.0791 NEB RMS = 21.280471 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 29000 TIME(PS) = 134.500 TEMP(K) = 322.51 PRESS = 0.0 Etot = 220.0719 EKtot = 634.4733 EPtot = -414.4014 BOND = 219.5392 ANGLE = 311.0833 DIHED = 330.4990 1-4 NB = 78.5806 1-4 EEL = 1306.9833 VDWAALS = -30.5452 EELEC = -2099.0378 EGB = -531.5037 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -8.7446 Energy for replicate 3 = -11.2792 Energy for replicate 4 = -18.2066 Energy for replicate 5 = -15.3428 Energy for replicate 6 = -20.5302 Energy for replicate 7 = -20.8135 Energy for replicate 8 = -15.9422 Energy for replicate 9 = -2.6512 Energy for replicate 10 = -16.2600 Energy for replicate 11 = -8.8364 Energy for replicate 12 = -8.1795 Energy for replicate 13 = -8.4151 Energy for replicate 14 = -9.6811 Energy for replicate 15 = -7.8251 Energy for replicate 16 = -7.8111 Energy for replicate 17 = -12.1357 Energy for replicate 18 = -2.0132 Energy for replicate 19 = -15.8242 Energy for replicate 20 = -11.4595 Energy for replicate 21 = -10.9719 Energy for replicate 22 = -13.9299 Energy for replicate 23 = -19.5927 Energy for replicate 24 = -14.6079 Energy for replicate 25 = -11.0775 Energy for replicate 26 = -15.3434 Energy for replicate 27 = -3.6562 Energy for replicate 28 = -17.4441 Energy for replicate 29 = -19.6583 Energy for replicate 30 = -32.4029 Total Energy of replicates = -414.4014 NEB RMS = 22.337740 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 29500 TIME(PS) = 134.750 TEMP(K) = 336.05 PRESS = 0.0 Etot = 250.7875 EKtot = 661.1114 EPtot = -410.3239 BOND = 217.0279 ANGLE = 319.0089 DIHED = 332.0938 1-4 NB = 77.7776 1-4 EEL = 1296.9020 VDWAALS = -25.0821 EELEC = -2101.9867 EGB = -526.0654 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -14.8216 Energy for replicate 3 = -20.6354 Energy for replicate 4 = -17.6191 Energy for replicate 5 = -12.0158 Energy for replicate 6 = -12.7010 Energy for replicate 7 = -13.3189 Energy for replicate 8 = -15.6572 Energy for replicate 9 = -14.6458 Energy for replicate 10 = -5.9464 Energy for replicate 11 = -8.6632 Energy for replicate 12 = -4.9513 Energy for replicate 13 = -2.5795 Energy for replicate 14 = -7.1875 Energy for replicate 15 = -13.9268 Energy for replicate 16 = -13.3389 Energy for replicate 17 = -10.7027 Energy for replicate 18 = -15.9328 Energy for replicate 19 = -12.0178 Energy for replicate 20 = -15.7619 Energy for replicate 21 = -11.1683 Energy for replicate 22 = -14.1949 Energy for replicate 23 = -12.0461 Energy for replicate 24 = -6.0372 Energy for replicate 25 = -11.4788 Energy for replicate 26 = -17.0755 Energy for replicate 27 = -12.8564 Energy for replicate 28 = -12.1244 Energy for replicate 29 = -14.7505 Energy for replicate 30 = -32.4029 Total Energy of replicates = -410.3239 NEB RMS = 21.061779 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 30000 TIME(PS) = 135.000 TEMP(K) = 324.52 PRESS = 0.0 Etot = 227.7531 EKtot = 638.4251 EPtot = -410.6721 BOND = 217.0109 ANGLE = 296.4449 DIHED = 333.0401 1-4 NB = 88.0615 1-4 EEL = 1315.6989 VDWAALS = -19.2603 EELEC = -2111.8989 EGB = -529.7692 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -18.5984 Energy for replicate 3 = -11.8657 Energy for replicate 4 = -14.5817 Energy for replicate 5 = -11.2698 Energy for replicate 6 = -14.4902 Energy for replicate 7 = -17.2440 Energy for replicate 8 = -11.4218 Energy for replicate 9 = -19.3175 Energy for replicate 10 = -15.6090 Energy for replicate 11 = -4.9750 Energy for replicate 12 = -8.2577 Energy for replicate 13 = -11.5400 Energy for replicate 14 = -8.6722 Energy for replicate 15 = -7.4631 Energy for replicate 16 = 0.1883 Energy for replicate 17 = -6.0810 Energy for replicate 18 = -15.2013 Energy for replicate 19 = -10.3347 Energy for replicate 20 = -15.1356 Energy for replicate 21 = -8.1535 Energy for replicate 22 = -18.3273 Energy for replicate 23 = -11.7049 Energy for replicate 24 = -15.8428 Energy for replicate 25 = -13.1464 Energy for replicate 26 = -10.3303 Energy for replicate 27 = -12.5925 Energy for replicate 28 = -19.8594 Energy for replicate 29 = -12.6763 Energy for replicate 30 = -32.4029 Total Energy of replicates = -410.6721 NEB RMS = 22.053762 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 30500 TIME(PS) = 135.250 TEMP(K) = 327.74 PRESS = 0.0 Etot = 242.3152 EKtot = 644.7618 EPtot = -402.4466 BOND = 218.5001 ANGLE = 326.6658 DIHED = 331.8991 1-4 NB = 80.6140 1-4 EEL = 1298.5023 VDWAALS = -29.5915 EELEC = -2101.7680 EGB = -527.2683 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -10.0921 Energy for replicate 3 = -18.5959 Energy for replicate 4 = -10.3062 Energy for replicate 5 = -14.9494 Energy for replicate 6 = -9.9519 Energy for replicate 7 = -16.1107 Energy for replicate 8 = -10.9799 Energy for replicate 9 = -16.4663 Energy for replicate 10 = -12.7617 Energy for replicate 11 = -13.9394 Energy for replicate 12 = -7.9022 Energy for replicate 13 = -9.4762 Energy for replicate 14 = -8.6720 Energy for replicate 15 = -7.1504 Energy for replicate 16 = -10.8510 Energy for replicate 17 = -13.8752 Energy for replicate 18 = -4.6847 Energy for replicate 19 = -11.9995 Energy for replicate 20 = -10.8460 Energy for replicate 21 = -8.9737 Energy for replicate 22 = -16.4329 Energy for replicate 23 = -14.0074 Energy for replicate 24 = -10.5674 Energy for replicate 25 = -16.3829 Energy for replicate 26 = -7.1202 Energy for replicate 27 = -16.8427 Energy for replicate 28 = -17.6618 Energy for replicate 29 = -8.6786 Energy for replicate 30 = -32.4029 Total Energy of replicates = -402.4466 NEB RMS = 21.902260 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 31000 TIME(PS) = 135.500 TEMP(K) = 326.96 PRESS = 0.0 Etot = 234.2867 EKtot = 643.2401 EPtot = -408.9535 BOND = 246.7941 ANGLE = 288.5294 DIHED = 330.5892 1-4 NB = 83.3149 1-4 EEL = 1303.4749 VDWAALS = -26.7378 EELEC = -2101.7845 EGB = -533.1337 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -13.5797 Energy for replicate 3 = -20.3021 Energy for replicate 4 = -10.6430 Energy for replicate 5 = -15.9397 Energy for replicate 6 = -16.6232 Energy for replicate 7 = -10.1741 Energy for replicate 8 = -11.0582 Energy for replicate 9 = -15.4698 Energy for replicate 10 = -5.5162 Energy for replicate 11 = -13.3297 Energy for replicate 12 = -8.8607 Energy for replicate 13 = -6.2369 Energy for replicate 14 = -10.0928 Energy for replicate 15 = -5.4765 Energy for replicate 16 = -11.0104 Energy for replicate 17 = -9.6238 Energy for replicate 18 = -11.7788 Energy for replicate 19 = -14.3509 Energy for replicate 20 = -11.5865 Energy for replicate 21 = -13.8515 Energy for replicate 22 = -9.7789 Energy for replicate 23 = -12.9658 Energy for replicate 24 = -11.8442 Energy for replicate 25 = -21.0059 Energy for replicate 26 = -13.9206 Energy for replicate 27 = -11.7679 Energy for replicate 28 = -12.2423 Energy for replicate 29 = -13.7553 Energy for replicate 30 = -32.4029 Total Energy of replicates = -408.9535 NEB RMS = 22.357307 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 31500 TIME(PS) = 135.750 TEMP(K) = 335.37 PRESS = 0.0 Etot = 242.2833 EKtot = 659.7756 EPtot = -417.4923 BOND = 214.9990 ANGLE = 297.8348 DIHED = 335.6979 1-4 NB = 92.1603 1-4 EEL = 1311.5221 VDWAALS = -25.2717 EELEC = -2122.8357 EGB = -521.5990 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -14.6825 Energy for replicate 3 = -12.3584 Energy for replicate 4 = -13.2006 Energy for replicate 5 = -15.1792 Energy for replicate 6 = -11.7491 Energy for replicate 7 = -10.6643 Energy for replicate 8 = -12.0855 Energy for replicate 9 = -16.7711 Energy for replicate 10 = -13.1288 Energy for replicate 11 = -0.7557 Energy for replicate 12 = -16.9899 Energy for replicate 13 = -13.5487 Energy for replicate 14 = -12.4894 Energy for replicate 15 = -8.4856 Energy for replicate 16 = -5.5142 Energy f